property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000049915918065612440681
|
10000499159180656124406812755554695055490279220907169433728273743420616248280226915982237726024733535225416600943712694274861881739177532254474689082513527
| 2025-04-16T18:14:52
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -707.371396
|
[
[
0.033147,
-0.033147,
-0.180813
],
[
-0.019535,
0.019535,
-0.040411
],
[
0.026812,
-0.007165,
0.003647
],
[
0.007165,
-0.026812,
0.003647
],
[
0.027889,
-0.027889,
0.004027
],
[
0.001284,
0.004625,
0.004647
],
[
-0.004625,
-0.001284,
0.004647
],
[
0.009324,
-0.009324,
0.015034
],
[
0.003966,
-0.003966,
0.017911
],
[
0.002087,
0.002923,
0.015495
],
[
-0.002923,
-0.002087,
0.015495
],
[
-0.005413,
0.005413,
0.017094
],
[
-0.018794,
0.018794,
-0.027726
],
[
-0.021406,
0.014759,
-0.024954
],
[
-0.014759,
0.021406,
-0.024954
],
[
-0.009161,
-0.012565,
-0.014373
],
[
0.012565,
0.009161,
-0.014373
],
[
0.039625,
-0.01746,
0.031473
],
[
0.01746,
-0.039625,
0.031473
],
[
0.011722,
0.003689,
0.016229
],
[
-0.003689,
-0.011722,
0.016229
],
[
-0.006551,
0.006209,
-0.002846
],
[
-0.006209,
0.006551,
-0.002846
],
[
0.142781,
-0.142781,
0.277447
],
[
0.027315,
-0.027315,
0.156369
],
[
-0.001561,
0.016674,
-0.03701
],
[
-0.016674,
0.001561,
-0.03701
],
[
0.02005,
-0.02005,
-0.002061
],
[
-0.008634,
0.008634,
0.007747
],
[
0.01683,
-0.051512,
0.091877
],
[
0.051512,
-0.01683,
0.091877
],
[
0.000073,
-0.000073,
0.003507
],
[
0.007085,
-0.007085,
0.003455
],
[
0.020011,
-0.03263,
0.0045
],
[
0.03263,
-0.020011,
0.0045
],
[
-0.00762,
0.00762,
-0.00186
],
[
-0.016569,
0.016569,
-0.044065
],
[
-0.009797,
0.014682,
-0.012425
],
[
-0.014682,
0.009797,
-0.012425
],
[
-0.062333,
0.062333,
-0.023876
],
[
-0.187534,
0.187534,
-0.021545
],
[
0.067632,
-0.067632,
-0.066262
],
[
0.010279,
-0.010279,
0.038231
],
[
0.004116,
-0.004116,
0.040332
],
[
0.001095,
-0.001095,
0.014568
],
[
-0.009897,
0.009897,
-0.006245
],
[
-0.019241,
0.019241,
-0.017781
],
[
-0.013721,
0.013721,
0.002053
],
[
-0.037038,
0.037038,
-0.033455
],
[
-0.004006,
-0.018298,
-0.109102
],
[
0.018298,
0.004006,
-0.109102
],
[
-0.150455,
0.150455,
0.012238
],
[
-0.121994,
0.121994,
-0.123659
],
[
0.062611,
-0.035913,
0.033441
],
[
0.035913,
-0.062611,
0.033441
],
[
0.010535,
-0.010535,
0.02312
],
[
0.014158,
-0.014158,
0.062827
],
[
-0.016583,
0.020335,
0.004202
],
[
-0.020335,
0.016583,
0.004202
],
[
0.00528,
-0.00528,
0.005804
],
[
0.003425,
-0.003425,
0.003584
],
[
0.008383,
0.016113,
-0.021636
],
[
-0.016113,
-0.008383,
-0.021636
],
[
0.044114,
-0.029668,
0.069378
],
[
0.006092,
0.042155,
-0.049131
],
[
-0.009387,
-0.026853,
-0.02393
],
[
-0.031833,
-0.034646,
-0.025071
],
[
0.026853,
0.009387,
-0.02393
],
[
0.034646,
0.031833,
-0.025071
],
[
-0.042155,
-0.006092,
-0.049131
],
[
0.029668,
-0.044114,
0.069378
],
[
0.017188,
-0.005353,
0.019067
],
[
0.010407,
-0.021612,
0.049889
],
[
0.094301,
0.040833,
-0.02185
],
[
0.002142,
0.047155,
-0.053385
],
[
-0.040833,
-0.094301,
-0.02185
],
[
-0.047155,
-0.002142,
-0.053385
],
[
0.021612,
-0.010407,
0.049889
],
[
0.005353,
-0.017188,
0.019067
],
[
0.002628,
0.000937,
0.005014
],
[
-0.000779,
-0.00126,
0.010121
],
[
0.00615,
-0.037783,
-0.017095
],
[
0.003736,
-0.015645,
0.035811
],
[
0.037783,
-0.00615,
-0.017095
],
[
0.015645,
-0.003736,
0.035811
],
[
0.00126,
0.000779,
0.010121
],
[
-0.000937,
-0.002628,
0.005014
],
[
-0.009087,
0.013655,
0.014563
],
[
-0.016061,
0.010161,
-0.043009
],
[
-0.008927,
0.011686,
0.001649
],
[
-0.010684,
0.011446,
-0.012983
],
[
-0.011686,
0.008927,
0.001649
],
[
-0.011446,
0.010684,
-0.012983
],
[
-0.010161,
0.016061,
-0.043009
],
[
-0.013655,
0.009087,
0.014563
]
] |
[] | null | null | null | null | null | null | 0.343147
| 0.051775
| null |
CO_2445485128097713688808782
|
2445485128097713688808782462246337991277434907118576724353894588766319467723834404935919913317170283575358558741217809946998734292767766852504475438389651
|
6528339644236198004882016519890379775665908633197652708810799797500002923381119511927568672598890481065641828946631971330131679532043943296909835342986626
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.67359,
1.29442,
5.05071
],
[
5.19978,
6.70425,
2.53952
],
[
1.38008,
5.24852,
2.45214
],
[
6.6731,
2.57035,
2.48574
],
[
5.29362,
6.61041,
7.74108
],
[
1.44542,
5.18788,
7.62674
],
[
6.73374,
2.50501,
7.66035
],
[
2.66644,
1.30157,
12.61174
],
[
5.37264,
6.53139,
12.63954
],
[
1.39046,
5.25136,
12.60049
],
[
6.67026,
2.55996,
12.63409
],
[
2.68624,
1.28177,
17.78742
],
[
5.33732,
6.56672,
17.7304
],
[
1.38394,
5.29768,
17.69119
],
[
6.62394,
2.56649,
17.7248
],
[
7.92687,
7.9064,
0.06316
],
[
3.99763,
3.97717,
0.06316
],
[
0.06152,
7.87033,
5.03332
],
[
4.05129,
3.88891,
5.06693
],
[
0.04238,
7.92837,
10.06073
],
[
3.99325,
3.90805,
10.09433
],
[
0.06299,
-0.05652,
15.17483
],
[
4.02453,
3.90503,
15.17483
],
[
0.86253,
3.10548,
4.76384
],
[
6.71032,
5.19372,
4.68318
],
[
2.85152,
6.86034,
0.29628
],
[
5.06128,
1.09891,
0.32988
],
[
1.15365,
2.81436,
9.78298
],
[
6.88596,
5.01807,
9.84766
],
[
3.03182,
6.55985,
5.40714
],
[
5.36177,
0.91861,
5.44075
],
[
1.17023,
2.79778,
14.84946
],
[
6.88929,
5.01475,
14.85743
],
[
2.94138,
6.71705,
10.43939
],
[
5.20457,
1.00904,
10.47299
],
[
1.11263,
2.85538,
19.95566
],
[
6.86995,
5.03408,
19.85325
],
[
2.89462,
6.7853,
15.47619
],
[
5.13632,
1.05581,
15.5098
],
[
3.90786,
0.06015,
0.91023
],
[
7.8085,
4.09554,
4.02103
],
[
4.20202,
-0.23401,
5.93645
],
[
0.02763,
3.94039,
9.22133
],
[
4.02203,
7.88201,
11.00262
],
[
0.05585,
3.91216,
14.25132
],
[
4.02554,
7.8785,
16.0699
],
[
7.98764,
3.91639,
19.24046
],
[
0.85928,
3.10873,
1.33938
],
[
6.70534,
5.1987,
1.25059
],
[
3.00561,
6.57579,
3.80546
],
[
5.34583,
0.94482,
3.83907
],
[
0.86573,
3.10228,
6.36685
],
[
6.70579,
5.19825,
6.28715
],
[
2.99226,
6.50723,
8.86169
],
[
5.41439,
0.95817,
8.89529
],
[
1.17994,
2.78808,
11.41066
],
[
6.87738,
5.02665,
11.46147
],
[
2.86355,
6.7753,
13.86739
],
[
5.14632,
1.08688,
13.90099
],
[
1.1966,
2.77141,
16.46057
],
[
6.86022,
5.04381,
16.46314
],
[
2.94477,
6.76205,
18.86582
],
[
5.15957,
1.00565,
18.89943
],
[
0.50752,
1.61402,
4.15529
],
[
7.21679,
6.54167,
3.89824
],
[
1.38283,
7.06498,
0.97663
],
[
6.42546,
0.57298,
1.10021
],
[
4.85664,
2.5676,
1.01024
],
[
3.37745,
5.49616,
1.0666
],
[
5.36236,
4.68725,
3.89824
],
[
2.35399,
3.46049,
4.15529
],
[
0.56682,
1.47955,
9.06254
],
[
7.33225,
6.39975,
9.08237
],
[
1.61098,
7.13604,
6.00699
],
[
6.66138,
0.53326,
6.3402
],
[
4.78557,
2.33945,
6.0406
],
[
3.41717,
5.26024,
6.30659
],
[
5.50429,
4.57178,
9.08237
],
[
2.48846,
3.40119,
9.06254
],
[
0.72021,
1.42272,
14.0638
],
[
7.34424,
6.38977,
14.07586
],
[
1.53183,
7.19722,
11.15498
],
[
6.53573,
0.54215,
11.34973
],
[
4.7244,
2.4186,
11.18859
],
[
3.40828,
5.38589,
11.31612
],
[
5.51427,
4.55979,
14.07586
],
[
2.54529,
3.2478,
14.0638
],
[
0.71788,
1.42989,
19.21847
],
[
7.34262,
6.40327,
19.04871
],
[
1.52372,
7.25064,
16.26266
],
[
6.52712,
0.62469,
16.27519
],
[
4.67098,
2.42671,
16.29627
],
[
3.32574,
5.3945,
16.24158
],
[
5.50077,
4.56141,
19.04871
],
[
2.53812,
3.25013,
19.21847
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__05_14"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1000047673549994402860419
|
10000476735499944028604193721078185318654494119986544215907186607675416682690778936028363623509489266030254259088498161801197849206951512176039826705345918
| 2025-04-16T21:28:46
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.936032
|
[
[
-0.956807,
0.956807,
-0.02766
],
[
-0.024179,
0.005052,
0.040755
],
[
0.000363,
0.023228,
-0.012702
],
[
0.058831,
0.024015,
-0.061182
],
[
-0.020353,
-0.02488,
0.020853
],
[
-0.002619,
0.002619,
-0.019582
],
[
0.045194,
0.024071,
0.019361
],
[
-0.023228,
-0.000363,
-0.012702
],
[
0.02488,
0.020353,
0.020853
],
[
-0.024015,
-0.058831,
-0.061182
],
[
-0.014459,
0.022341,
-0.028084
],
[
0.001162,
-0.001162,
-0.015945
],
[
-0.005052,
0.024179,
0.040755
],
[
-0.022341,
0.014459,
-0.028084
],
[
-0.024071,
-0.045194,
0.019361
],
[
0.066913,
-0.054469,
0.069543
],
[
0.054469,
-0.066913,
0.069543
],
[
0.003701,
-0.01299,
-0.048043
],
[
0.015498,
-0.007595,
0.002466
],
[
0.007595,
-0.015498,
0.002466
],
[
0.01299,
-0.003701,
-0.048043
],
[
-0.002052,
0.016125,
0.011632
],
[
-0.016125,
0.002052,
0.011632
],
[
-0.010077,
0.010077,
0.027715
],
[
0.004663,
-0.008003,
-0.015446
],
[
0.001833,
-0.02149,
0.015164
],
[
0.075441,
-0.148878,
-0.119209
],
[
0.012582,
0.001632,
-0.014318
],
[
-0.022504,
0.022504,
-0.023542
],
[
0.007292,
-0.008305,
-0.008151
],
[
0.02149,
-0.001833,
0.015164
],
[
-0.001632,
-0.012582,
-0.014318
],
[
0.051906,
-0.051906,
0.040776
],
[
0.148878,
-0.075441,
-0.119209
],
[
-0.01435,
-0.003576,
0.012861
],
[
0.026042,
-0.026042,
-0.017717
],
[
0.008003,
-0.004663,
-0.015446
],
[
0.003576,
0.01435,
0.012861
],
[
0.008305,
-0.007292,
-0.008151
],
[
0.124495,
-0.124495,
0.211682
],
[
0.005996,
-0.005996,
-0.0165
],
[
0.02719,
-0.002068,
0.011918
],
[
0.07789,
0.077827,
0.004313
],
[
0.002068,
-0.02719,
0.011918
],
[
-0.077827,
-0.07789,
0.004313
],
[
-0.008796,
0.008796,
-0.014092
],
[
0.041917,
-0.041917,
-0.040464
],
[
-0.002522,
0.002522,
-0.034973
],
[
0.005077,
-0.034892,
0.035959
],
[
0.007009,
-0.019562,
-0.008773
],
[
-0.114131,
-0.023458,
0.044625
],
[
-0.017875,
0.036825,
0.035396
],
[
-0.005781,
0.005781,
-0.020416
],
[
0.004385,
-0.006889,
-0.006803
],
[
0.019562,
-0.007009,
-0.008773
],
[
-0.036825,
0.017875,
0.035396
],
[
0.05211,
-0.05211,
-0.053467
],
[
0.023458,
0.114131,
0.044625
],
[
-0.035418,
-0.017857,
0.000891
],
[
0.022087,
-0.022087,
-0.014729
],
[
0.034892,
-0.005077,
0.035959
],
[
0.017857,
0.035418,
0.000891
],
[
0.006889,
-0.004385,
-0.006803
],
[
0.071482,
-0.041326,
-0.005538
],
[
-0.0397,
0.026566,
0.029049
],
[
0.002132,
-0.018746,
-0.000051
],
[
0.112813,
0.140387,
-0.102834
],
[
-0.135329,
-0.120652,
0.061314
],
[
-0.005083,
-0.034067,
-0.01528
],
[
0.034386,
-0.017698,
0.035742
],
[
0.041326,
-0.071482,
-0.005538
],
[
0.006141,
0.039891,
0.005872
],
[
-0.010082,
0.00156,
-0.020301
],
[
0.003103,
-0.013078,
-0.004941
],
[
0.034067,
0.005083,
-0.01528
],
[
0.018746,
-0.002132,
-0.000051
],
[
0.020477,
0.006038,
-0.007396
],
[
-0.00156,
0.010082,
-0.020301
],
[
0.035209,
-0.046655,
0.026067
],
[
0.046655,
-0.035209,
0.026067
],
[
0.097903,
-0.041725,
0.008908
],
[
0.120652,
0.135329,
0.061314
],
[
-0.013471,
0.004224,
-0.00314
],
[
-0.023204,
-0.012055,
0.001389
],
[
-0.140387,
-0.112813,
-0.102834
],
[
0.041725,
-0.097903,
0.008908
],
[
-0.039891,
-0.006141,
0.005872
],
[
0.035471,
-0.028967,
-0.002429
],
[
0.017698,
-0.034386,
0.035742
],
[
0.012055,
0.023204,
0.001389
],
[
-0.006038,
-0.020477,
-0.007396
],
[
0.013078,
-0.003103,
-0.004941
],
[
-0.004224,
0.013471,
-0.00314
],
[
-0.026566,
0.0397,
0.029049
],
[
0.028967,
-0.035471,
-0.002429
]
] |
[] | null | null | null | null | null | null | 1.353412
| 0.069825
| null |
CO_1336502853465970632763312
|
13365028534659706327633126720252483244983638032973283518372481415629955427094404853865399762566054231743507987577880309688620433431427588133426879259116757
|
9502838141293220529781880619317927868407952621847336357171278929418070366750605136902948755059762311160788743444453622958720799054897901766770086171194701
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.50483,
0.46744,
2.76028
],
[
5.24433,
6.54494,
2.54287
],
[
1.38915,
5.19156,
2.42552
],
[
6.66951,
2.67512,
2.47891
],
[
10.56575,
1.21238,
2.5359
],
[
13.27638,
6.58495,
2.46184
],
[
9.3409,
5.23581,
2.42485
],
[
14.72612,
2.52677,
2.43369
],
[
2.70354,
9.35193,
2.52773
],
[
1.24081,
13.24817,
2.47074
],
[
6.55644,
10.7088,
2.44604
],
[
10.62465,
9.23669,
2.48425
],
[
13.31639,
14.61701,
2.54287
],
[
9.15254,
13.3049,
2.44604
],
[
14.62553,
10.52043,
2.42485
],
[
0.10345,
0.01789,
0.01889
],
[
3.95438,
3.86882,
0.01889
],
[
7.8572,
15.86223,
-0.01889
],
[
11.98505,
3.8927,
4.99214
],
[
0.02322,
7.93263,
4.98397
],
[
3.9991,
12.00413,
-0.01889
],
[
7.93021,
7.94232,
0.02955
],
[
11.91902,
11.93113,
0.02955
],
[
1.00853,
2.96374,
4.67557
],
[
6.84388,
5.05093,
4.68812
],
[
2.91731,
6.79796,
0.30525
],
[
5.21559,
1.1064,
0.35409
],
[
9.09518,
2.83096,
4.67893
],
[
14.75524,
5.1061,
4.61278
],
[
10.83299,
6.79246,
0.26255
],
[
13.11972,
0.99862,
0.31342
],
[
1.08497,
10.8225,
4.67076
],
[
6.95936,
12.90197,
4.71137
],
[
2.80952,
14.70209,
0.34592
],
[
5.03787,
9.10241,
0.30975
],
[
9.15601,
10.70533,
4.63302
],
[
14.81041,
13.01746,
4.68812
],
[
10.75893,
14.82347,
0.30975
],
[
13.06888,
9.02835,
0.26255
],
[
4.05146,
15.80987,
0.60962
],
[
15.85404,
4.00729,
3.99305
],
[
11.91969,
15.87931,
0.93352
],
[
7.99903,
3.97377,
4.08219
],
[
3.98202,
7.94165,
0.93352
],
[
15.88757,
11.86231,
4.08219
],
[
11.93082,
7.93052,
0.85806
],
[
8.06183,
11.79951,
4.01316
],
[
0.88967,
3.0826,
1.28887
],
[
6.85951,
5.04387,
1.31345
],
[
2.94754,
6.79979,
3.6817
],
[
5.31711,
1.30191,
3.75203
],
[
9.11971,
2.87105,
1.3029
],
[
14.71842,
5.14291,
1.23115
],
[
10.83903,
6.78572,
3.64037
],
[
13.11789,
0.96838,
3.68988
],
[
1.04487,
10.79797,
1.29472
],
[
7.08077,
12.78057,
1.32146
],
[
2.61402,
14.60057,
3.74386
],
[
5.00702,
9.09103,
3.68639
],
[
9.19903,
10.66231,
1.25093
],
[
14.81746,
13.00183,
1.31345
],
[
10.77031,
14.85432,
3.68639
],
[
13.07561,
9.02231,
3.64037
],
[
0.50171,
1.57734,
3.96424
],
[
7.22636,
6.45723,
3.92974
],
[
1.49656,
7.19126,
1.03168
],
[
6.60217,
0.75697,
1.12549
],
[
4.6279,
2.4132,
1.16624
],
[
3.42922,
5.44175,
1.09671
],
[
5.4685,
4.55074,
3.93397
],
[
2.39493,
3.47056,
3.96424
],
[
8.6193,
1.44706,
3.9323
],
[
15.2053,
6.49805,
3.85237
],
[
9.4353,
7.19767,
1.03229
],
[
14.47593,
0.48671,
1.10489
],
[
12.72642,
2.41936,
1.03986
],
[
11.29713,
5.41398,
1.03932
],
[
13.36328,
4.65603,
3.85237
],
[
10.48299,
3.25421,
3.8961
],
[
0.66172,
9.43469,
3.88793
],
[
7.51156,
14.27265,
4.00889
],
[
1.50272,
15.28978,
1.15807
],
[
6.45934,
8.71246,
1.03737
],
[
4.50956,
10.44594,
1.10617
],
[
3.15895,
13.31551,
1.11731
],
[
5.58869,
12.34978,
4.00889
],
[
2.46886,
11.29838,
3.92413
],
[
8.71401,
9.30649,
3.87609
],
[
15.3106,
14.39284,
3.93397
],
[
9.41539,
15.35178,
1.10617
],
[
14.44736,
8.56421,
1.03932
],
[
12.66366,
10.42603,
1.03229
],
[
11.14888,
13.402,
1.03737
],
[
13.4041,
12.63498,
3.92974
],
[
10.55485,
11.14733,
3.87609
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__04_10"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_1000277793242217199759256
|
10002777932422171997592568172415776745517388473606334399866845654046038309640692449874966118364133405458196103797808437877781411619169849684131685293318278
| 2025-04-17T17:56:16
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -928.159193
|
[
[
-0.009799,
-0.004631,
0.001922
],
[
0.009789,
0.011607,
0.000613
],
[
-0.00322,
-0.000897,
0.002876
],
[
0.000912,
-0.002729,
-0.002088
],
[
0.00156,
0.000685,
0.003465
],
[
-0.007828,
-0.00645,
0.008677
],
[
0.006952,
0.009404,
0.001588
],
[
-0.007331,
-0.006311,
-0.014701
],
[
0.008313,
0.003901,
-0.01909
],
[
-0.024452,
-0.021442,
0.000685
],
[
-0.011399,
-0.007265,
-0.005365
],
[
-0.016012,
0.018142,
0.000314
],
[
0.006439,
0.020958,
-0.021158
],
[
-0.015471,
-0.01226,
0.010685
],
[
0.011381,
-0.016259,
0.002594
],
[
0.037866,
-0.029674,
-0.007683
],
[
-0.023499,
-0.036448,
0.019416
],
[
0.055533,
0.043792,
-0.002439
],
[
-0.030154,
0.026552,
-0.006885
],
[
0.022664,
-0.013319,
0.0003
],
[
-0.002677,
-0.011266,
0.031237
],
[
0.019664,
0.013379,
-0.003204
],
[
-0.007217,
0.011878,
0.000084
],
[
-0.010266,
0.004566,
0.012013
],
[
0.014417,
0.009636,
0.016136
],
[
0.00178,
-0.00011,
-0.008726
],
[
-0.003562,
-0.006251,
-0.027235
],
[
-0.006025,
-0.00218,
0.011762
],
[
0.004731,
-0.026524,
-0.033023
],
[
-0.005446,
-0.005143,
-0.007087
],
[
0.000393,
0.008099,
-0.030438
],
[
-0.009792,
-0.001711,
-0.021378
],
[
0.011377,
0.020779,
0.040337
],
[
-0.000053,
0.016195,
0.000359
],
[
0.009049,
-0.006057,
0.025491
],
[
0.008986,
0.011382,
-0.01914
],
[
-0.014487,
0.008097,
-0.006996
],
[
-0.004892,
0.005674,
0.003162
],
[
0.000954,
-0.001255,
0.023669
],
[
0.003399,
-0.02174,
-0.041016
],
[
0.010569,
-0.012424,
-0.003319
],
[
0.007296,
-0.007459,
-0.000907
],
[
-0.002065,
-0.009079,
-0.040524
],
[
0.010145,
-0.028179,
-0.020794
],
[
-0.021573,
-0.033573,
-0.040171
],
[
0.015605,
-0.001693,
-0.012949
],
[
-0.007466,
-0.006064,
-0.014345
],
[
-0.01505,
0.034897,
0.004865
],
[
0.017931,
0.03249,
0.02786
],
[
-0.025442,
-0.007184,
-0.017439
],
[
0.01159,
-0.001268,
0.000954
],
[
-0.010435,
0.020642,
0.011793
],
[
-0.013611,
0.00846,
0.008229
],
[
-0.006965,
0.009621,
-0.008311
],
[
-0.002998,
0.003412,
0.015182
],
[
-0.008808,
-0.004755,
-0.023142
],
[
-0.000765,
0.018313,
-0.032943
],
[
-0.014566,
0.026173,
-0.016961
],
[
-0.002479,
0.009946,
-0.011773
],
[
-0.00064,
-0.000483,
-0.028995
],
[
0.003423,
0.003331,
-0.035419
],
[
-0.007177,
-0.001236,
-0.015337
],
[
0.004249,
0.043414,
-0.006424
],
[
0.00331,
0.00402,
-0.003518
],
[
-0.016853,
-0.005217,
-0.037301
],
[
0.004241,
0.02884,
-0.009739
],
[
-0.007991,
-0.011988,
-0.000794
],
[
0.005105,
-0.002415,
-0.010465
],
[
-0.000787,
-0.043267,
0.010876
],
[
-0.000968,
0.020014,
-0.006129
],
[
-0.011525,
0.000736,
-0.016112
],
[
0.005895,
-0.010386,
0.049677
],
[
0.005328,
0.000923,
0.056877
],
[
0.003627,
0.015922,
0.017558
],
[
-0.008027,
-0.029217,
0.003591
],
[
0.010168,
0.022396,
0.02462
],
[
-0.005432,
-0.024421,
0.026609
],
[
0.006626,
0.00484,
0.032153
],
[
0.006698,
-0.017891,
0.018784
],
[
0.005472,
-0.01445,
0.017744
],
[
0.001071,
0.038746,
0.001443
],
[
0.000801,
-0.029479,
0.005461
],
[
0.010204,
-0.010397,
0.017349
],
[
0.008341,
-0.028821,
0.017756
],
[
0.024985,
0.005635,
0.009924
],
[
0.001909,
-0.039509,
0.011964
],
[
0.013699,
0.001525,
0.002401
],
[
-0.01585,
-0.000704,
0.021158
],
[
0.014219,
0.000788,
0.018406
],
[
-0.001564,
-0.008055,
0.027932
],
[
-0.02254,
-0.001241,
0.015942
],
[
0.012475,
0.001392,
0.044883
],
[
-0.011011,
0.002235,
0.008209
],
[
-0.027561,
-0.001835,
0.021671
],
[
-0.021271,
0.008537,
0.013451
],
[
-0.000599,
-0.003524,
-0.047392
],
[
0.009527,
0.001353,
0.009554
],
[
0.036828,
0.006292,
-0.020962
],
[
0.008831,
0.000298,
0.002255
],
[
-0.003002,
0.007752,
-0.019807
],
[
-0.011342,
-0.001979,
-0.012886
],
[
0.024397,
0.006169,
-0.01371
],
[
0.034321,
0.006249,
-0.012117
],
[
-0.012132,
-0.0052,
-0.013108
],
[
0.032364,
-0.01161,
-0.028395
],
[
-0.022235,
-0.008082,
-0.021495
],
[
-0.009805,
-0.005116,
-0.012216
],
[
0.00599,
0.001111,
-0.020327
],
[
0.020241,
0.003486,
-0.016339
],
[
-0.030179,
-0.014359,
-0.010635
],
[
-0.012688,
0.00049,
-0.003948
],
[
-0.028838,
0.004841,
0.024874
],
[
-0.026923,
0.001006,
-0.019277
],
[
0.030315,
0.010705,
0.019784
],
[
0.001311,
0.008081,
0.021376
],
[
0.007862,
-0.003622,
0.025208
],
[
-0.030389,
0.004477,
0.036848
],
[
0.02058,
0.001509,
0.025851
],
[
-0.000577,
0.010318,
0.015617
]
] |
[
[
-0.0001622792372729647,
-0.0002496603650353303,
-0.00023717734678356382
],
[
-0.0002496603650353303,
-0.0002683848924129801,
0.0002496603650353303
],
[
-0.00023717734678356382,
0.0002496603650353303,
-0.000193486782902381
]
] | false
| null | null | null | null | null | 0.070764
| 0.027147
| null |
CO_1226984375174760315029420
|
12269843751747603150294204149602003492233114230858414787661148535403496396776729516189758618445789221728481301101018995285520496882299817191601733240762838
|
10828558019531977018853704986375045457210461481709121940882814615812302937960864471909707866506697419821641779962274436414630234748813726478118446880545903
|
[
[
12.546411448,
-0.029568627,
-0.039047397
],
[
0.26806013,
12.651737814,
0.056375368
],
[
-0.581626269,
-1.277057587,
10.713887478
]
] |
[
[
3.18741,
3.15606,
0.00434
],
[
9.45745,
3.13924,
-0.01467
],
[
3.32067,
9.48183,
0.03218
],
[
9.59302,
9.46684,
0.01327
],
[
2.89429,
2.51775,
5.36161
],
[
3.02998,
8.84371,
5.38848
],
[
9.3016,
8.82657,
5.37025
],
[
1.44026,
1.26386,
2.27988
],
[
7.73373,
1.26447,
2.28843
],
[
1.57949,
7.5892,
2.32463
],
[
7.85324,
7.56803,
2.2854
],
[
1.15416,
0.62641,
7.65064
],
[
7.47789,
0.66457,
7.5437
],
[
1.29381,
6.95362,
7.6791
],
[
7.56474,
6.93151,
7.65783
],
[
4.63446,
4.40813,
3.07376
],
[
10.85906,
4.34094,
3.14136
],
[
4.76227,
10.73073,
3.09966
],
[
11.0401,
10.72409,
3.08307
],
[
4.34935,
3.77127,
8.44454
],
[
10.60225,
3.74064,
8.39611
],
[
4.47832,
10.09665,
8.45449
],
[
10.75196,
10.08841,
8.45582
],
[
1.48574,
4.42783,
2.76295
],
[
7.77876,
4.42549,
2.72027
],
[
1.63739,
10.75057,
2.77665
],
[
7.91432,
10.74545,
2.75874
],
[
1.20702,
3.78511,
8.1056
],
[
7.47163,
3.76603,
8.0857
],
[
1.34886,
10.11188,
8.13759
],
[
7.61719,
10.1161,
8.10194
],
[
4.58353,
1.24979,
2.61707
],
[
10.86419,
1.23905,
2.59846
],
[
4.70938,
7.57329,
2.63998
],
[
10.98676,
7.53925,
2.63799
],
[
4.30294,
0.60605,
7.95901
],
[
10.55736,
0.57897,
7.96475
],
[
4.42038,
6.93529,
8.0005
],
[
10.69047,
6.91111,
7.98087
],
[
1.52601,
1.34017,
3.90075
],
[
7.75582,
1.30554,
3.87433
],
[
1.65738,
7.66642,
3.94621
],
[
7.93522,
7.64271,
3.90671
],
[
1.24092,
0.70385,
9.272
],
[
7.5358,
0.70227,
9.16843
],
[
1.36626,
7.02742,
9.30129
],
[
7.64068,
7.0217,
9.27913
],
[
4.55068,
4.32862,
1.45261
],
[
10.80015,
4.30225,
1.51703
],
[
4.69302,
10.65917,
1.47777
],
[
10.96222,
10.63583,
1.46197
],
[
4.26505,
3.69347,
6.82421
],
[
10.58096,
3.70067,
6.81029
],
[
4.40129,
10.01925,
6.8331
],
[
10.66872,
10.01447,
6.83502
],
[
1.63574,
5.69514,
1.90249
],
[
7.85554,
5.68849,
1.82527
],
[
1.79447,
12.0136,
1.91769
],
[
8.05699,
12.01857,
1.90632
],
[
1.3545,
5.05667,
7.25563
],
[
7.60052,
5.05405,
7.25455
],
[
1.48888,
11.38094,
7.28342
],
[
7.73817,
11.37658,
7.2373
],
[
1.52188,
3.22818,
1.74942
],
[
7.81305,
3.20771,
1.72233
],
[
1.67327,
9.54705,
1.77052
],
[
7.95727,
9.54436,
1.74701
],
[
1.25096,
2.5847,
7.09886
],
[
7.45528,
2.55603,
7.12656
],
[
1.38822,
8.91313,
7.12576
],
[
7.65986,
8.9008,
7.10679
],
[
4.43454,
-0.02279,
3.46459
],
[
10.7337,
-0.05009,
3.42728
],
[
4.56987,
6.30468,
3.4949
],
[
10.86657,
6.27956,
3.50421
],
[
4.15279,
-0.66153,
8.81937
],
[
10.48135,
-0.68387,
8.86012
],
[
4.26485,
5.67133,
8.8586
],
[
10.54719,
5.63931,
8.83446
],
[
4.53731,
2.45024,
3.62375
],
[
10.88158,
2.44906,
3.55725
],
[
4.66949,
8.77234,
3.65192
],
[
10.94407,
8.75529,
3.63229
],
[
4.26524,
1.80697,
8.97141
],
[
10.52224,
1.79598,
8.96415
],
[
4.38362,
8.13865,
9.00703
],
[
10.6478,
8.11297,
8.99157
],
[
5.8646,
1.29749,
1.76497
],
[
12.13431,
1.23033,
1.70527
],
[
5.97868,
7.63686,
1.77721
],
[
12.26062,
7.59609,
1.77341
],
[
5.56932,
0.64009,
7.09201
],
[
11.84595,
0.61843,
7.12031
],
[
5.69624,
6.98109,
7.14458
],
[
11.97039,
6.95996,
7.12996
],
[
0.2203,
4.39443,
3.63164
],
[
6.48955,
4.38574,
3.56326
],
[
0.36182,
10.70467,
3.63319
],
[
6.63357,
10.69423,
3.6078
],
[
-0.07257,
3.73685,
8.95911
],
[
6.2011,
3.77412,
8.97845
],
[
0.07871,
10.04906,
8.99941
],
[
6.34305,
10.05838,
8.96635
],
[
2.70981,
4.29917,
3.74421
],
[
8.99753,
4.36091,
3.66981
],
[
2.84529,
10.62151,
3.77397
],
[
9.12227,
10.61056,
3.75209
],
[
2.41669,
3.65474,
9.10335
],
[
8.69408,
3.64489,
9.07446
],
[
2.56256,
9.98795,
9.12843
],
[
8.82778,
9.99158,
9.09962
],
[
3.37532,
1.38057,
1.61793
],
[
9.64044,
1.36081,
1.61214
],
[
3.49526,
7.69771,
1.64953
],
[
9.7771,
7.66216,
1.63897
],
[
3.0795,
0.73577,
6.97695
],
[
9.33883,
0.64465,
7.01469
],
[
3.21221,
7.0645,
7.00373
],
[
9.48236,
7.04465,
6.98762
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__file2_31"
] | null |
data/MD/8101/MD_1126234179220342526558101.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11262341792203425265581019185950792895574839119807576669330228787234491444579618267399877750491579275957370047437700533630646329496248105623685254093551672", "id": "MD_1126234179220342526558101"}
|
PO_1000240098500270301400629
|
10002400985002703014006298442471965359582893005286143727354759183153597712785818251814795157762093941629810949199596360994953016875566904366248917934169378
| 2025-04-16T20:26:29
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -634.973602
|
[
[
-0.462627,
-0.084249,
-0.169253
],
[
-0.027587,
-0.003778,
0.00317
],
[
0.007595,
0.005607,
-0.001306
],
[
-0.008403,
0.000402,
-0.025062
],
[
0.01042,
-0.002013,
0.011922
],
[
-0.001173,
0.003743,
0.002092
],
[
-0.003029,
0.001988,
0.004789
],
[
0.027421,
-0.042658,
0.016356
],
[
0.007012,
-0.004756,
-0.002532
],
[
-0.000732,
0.000603,
0.002233
],
[
-0.000901,
0.004972,
0.012414
],
[
0.022655,
-0.001165,
-0.012784
],
[
0.000556,
-0.010697,
0.007512
],
[
0.000045,
-0.006753,
0.00906
],
[
-0.009261,
-0.002335,
0.006848
],
[
0.030486,
0.024908,
-0.002515
],
[
0.001151,
0.013167,
-0.009929
],
[
0.002875,
0.00903,
-0.005146
],
[
0.003746,
0.005562,
0.003002
],
[
0.002486,
0.004142,
-0.002773
],
[
0.012798,
-0.003602,
0.012616
],
[
-0.000179,
-0.005439,
-0.004168
],
[
-0.004038,
-0.002284,
0.003038
],
[
0.012357,
0.018184,
0.021574
],
[
0.010157,
0.002055,
-0.000828
],
[
0.007019,
0.003892,
0.005055
],
[
0.009135,
0.018324,
-0.001845
],
[
-0.016379,
0.001583,
-0.005777
],
[
0.001205,
-0.01187,
0.003322
],
[
-0.007565,
-0.009036,
0.008467
],
[
0.00376,
-0.009802,
0.014687
],
[
0.013338,
0.024275,
-0.005695
],
[
0.01387,
0.017321,
-0.009865
],
[
0.007578,
0.009434,
-0.003677
],
[
0.019897,
0.004564,
-0.003487
],
[
0.005836,
0.010955,
-0.020708
],
[
0.017077,
0.003153,
-0.015996
],
[
0.002765,
0.008068,
-0.012297
],
[
0.004031,
0.00353,
-0.004048
],
[
0.007845,
-0.001462,
0.03943
],
[
0.002524,
-0.004839,
0.007582
],
[
0.001404,
-0.007985,
0.018737
],
[
-0.000299,
0.012808,
0.001362
],
[
0.020381,
0.010153,
-0.011575
],
[
0.012519,
-0.002608,
0.007656
],
[
0.015573,
-0.009575,
-0.005667
],
[
0.00782,
-0.012894,
-0.004296
],
[
-0.014584,
0.010092,
0.016269
],
[
-0.005891,
0.00909,
0.011966
],
[
-0.004126,
0.009277,
0.012726
],
[
-0.001564,
0.002737,
0.009642
],
[
-0.015536,
0.022472,
-0.010879
],
[
0.007561,
-0.006868,
-0.002272
],
[
-0.005328,
0.002346,
-0.006775
],
[
-0.012806,
0.002968,
0.004535
],
[
0.013544,
-0.005727,
0.010586
],
[
0.021438,
-0.0115,
0.008822
],
[
0.014694,
-0.006108,
0.01263
],
[
0.039214,
0.005358,
0.024749
],
[
0.024689,
-0.009209,
-0.000501
],
[
0.010907,
-0.009742,
0.001066
],
[
0.007977,
-0.008355,
0.009945
],
[
-0.006459,
0.003111,
0.009939
],
[
-0.007589,
-0.023463,
0.0032
],
[
0.004516,
0.008182,
-0.009006
],
[
-0.001296,
0.009676,
-0.005509
],
[
0.004379,
-0.000627,
-0.001715
],
[
0.009397,
-0.013165,
0.012158
],
[
-0.000235,
-0.013119,
0.005536
],
[
-0.007782,
-0.005589,
0.007381
],
[
-0.008727,
-0.008567,
0.012049
],
[
0.047911,
0.033456,
-0.021626
],
[
0.036816,
-0.015787,
-0.007469
],
[
0.015964,
0.007883,
-0.004889
],
[
0.014447,
0.006306,
-0.001959
],
[
0.007739,
-0.000607,
0.00325
],
[
0.00044,
-0.009294,
0.003528
],
[
-0.003415,
-0.012453,
0.012578
],
[
-0.00048,
0.005479,
0.008656
],
[
0.015111,
0.010984,
0.004066
],
[
-0.004329,
0.010836,
-0.004429
],
[
0.011021,
0.011807,
-0.009402
],
[
0.009211,
0.005491,
-0.000541
]
] |
[] | null | null | null | null | null | null | 0.499768
| 0.023606
| null |
CO_9516604037431048151066802
|
9516604037431048151066802853505230838959843829529170815712276377383437479269179852392157692110975434468658064765436021785078581014682622605314371836088380
|
10283998832924383928638427056908760735436867776371530608331696757804814771850158373366678587279914926372538556774950156833329775782326697467424619841694054
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
4.88846,
6.14609,
7.27163
],
[
9.57487,
-0.21942,
8.06033
],
[
17.12377,
6.46495,
0.2345
],
[
2.14151,
6.68885,
4.00918
],
[
5.11061,
-0.07206,
3.98513
],
[
9.96289,
-0.18744,
4.1288
],
[
16.70394,
6.43201,
4.16109
],
[
3.39811,
3.27169,
0.07013
],
[
8.70607,
3.22237,
8.04151
],
[
13.12662,
3.15269,
0.1464
],
[
17.96842,
3.02642,
0.2829
],
[
4.61128,
5.06119,
2.53952
],
[
9.52554,
5.04286,
2.41049
],
[
14.34539,
4.95767,
2.51619
],
[
19.18265,
4.85541,
2.67411
],
[
2.65687,
1.59953,
5.45901
],
[
7.47974,
1.37553,
5.62632
],
[
12.31298,
1.29151,
5.77437
],
[
17.14253,
1.21544,
5.89574
],
[
20.21836,
2.13563,
2.24855
],
[
5.76609,
2.45432,
1.98507
],
[
10.5944,
2.35923,
2.09161
],
[
15.41791,
2.3053,
2.20236
],
[
6.45058,
4.07561,
6.04571
],
[
11.23164,
3.94374,
6.08942
],
[
16.0756,
3.89539,
6.20459
],
[
20.9142,
3.83794,
6.31825
],
[
3.51081,
5.38783,
3.53074
],
[
8.4134,
5.40242,
3.36925
],
[
13.32201,
5.38752,
3.55937
],
[
18.09415,
5.21458,
3.68237
],
[
3.75714,
1.27714,
4.47079
],
[
8.55779,
1.03198,
4.61092
],
[
13.33957,
0.86242,
4.7352
],
[
18.28497,
0.85084,
4.97415
],
[
1.53955,
0.53476,
5.53175
],
[
6.23316,
0.50737,
5.52259
],
[
11.029,
0.43348,
5.79189
],
[
15.89592,
0.29667,
5.83763
],
[
5.80771,
6.01511,
2.53307
],
[
10.77847,
5.95593,
2.44913
],
[
15.62996,
5.81286,
2.50363
],
[
20.40896,
5.75568,
2.77859
],
[
1.01131,
1.33206,
2.92555
],
[
6.00164,
1.23218,
2.8285
],
[
10.7975,
1.20023,
3.02287
],
[
15.63275,
1.07897,
3.05927
],
[
6.20882,
5.33167,
5.2116
],
[
11.02807,
5.17239,
5.23293
],
[
15.86231,
5.05063,
5.27014
],
[
20.66617,
5.03728,
5.44898
],
[
2.16871,
2.95897,
1.46898
],
[
7.09829,
3.04573,
1.52616
],
[
11.93451,
2.88894,
1.60827
],
[
16.74686,
2.89486,
1.75258
],
[
5.0667,
3.72304,
6.59696
],
[
9.89567,
3.36871,
6.53827
],
[
14.73409,
3.36133,
6.68512
],
[
19.59936,
3.25731,
6.82098
],
[
4.08353,
4.96085,
1.08322
],
[
9.17411,
4.94278,
0.90918
],
[
13.80367,
4.83152,
1.08655
],
[
18.64068,
4.81744,
1.21915
],
[
3.18057,
1.64687,
6.93077
],
[
8.01646,
1.43542,
7.07803
],
[
12.85041,
1.42334,
7.20462
],
[
17.47474,
1.31968,
7.40069
],
[
4.78588,
2.17166,
0.83312
],
[
9.62405,
1.99116,
0.92924
],
[
14.49694,
1.92378,
1.00688
],
[
19.23861,
1.82787,
1.10891
],
[
2.56016,
4.46616,
7.14051
],
[
7.41041,
4.41322,
7.19512
],
[
12.1556,
4.31786,
7.28579
],
[
17.04715,
4.26364,
7.36249
],
[
5.08609,
3.57815,
2.9381
],
[
9.91134,
3.55199,
2.91398
],
[
14.68768,
3.44918,
3.03805
],
[
19.58753,
3.35277,
3.09151
],
[
2.12409,
3.04268,
5.07578
],
[
7.05558,
2.89208,
5.18778
],
[
11.95668,
2.79715,
5.25235
],
[
16.76103,
2.70133,
5.37998
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__05_69"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_1000150208727854776031260
|
10001502087278547760312609591715528351919291216499021741168945981158639428218302465267540309852437444322669917156406888446018423317389900784751597706763678
| 2025-04-16T19:03:49
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -882.421066
|
[
[
0.103323,
0.01824,
-0.001026
],
[
0.002309,
0.012973,
0.032645
],
[
0.003507,
0.003144,
0.006246
],
[
-0.000748,
0.005916,
-0.000872
],
[
0.000513,
0.006141,
-0.001744
],
[
-0.005488,
-0.000787,
-0.012359
],
[
-0.003698,
-0.005989,
-0.012059
],
[
-0.002505,
-0.000956,
-0.005594
],
[
-0.002525,
-0.00766,
-0.013185
],
[
0.013226,
0.006971,
-0.00719
],
[
0.011353,
0.001656,
0.015934
],
[
-0.000881,
0.006662,
0.005129
],
[
0.000775,
0.004721,
0.009517
],
[
-0.01282,
-0.007897,
-0.014247
],
[
-0.011308,
-0.004087,
0.012589
],
[
-0.002979,
-0.006674,
-0.000144
],
[
-0.002291,
-0.004791,
0.009418
],
[
-0.0014,
-0.006466,
0.003838
],
[
0.008985,
0.005652,
-0.001118
],
[
0.002549,
0.006572,
0.007294
],
[
-0.000127,
0.004952,
0.000461
],
[
-0.010711,
-0.005344,
0.001557
],
[
-0.003486,
-0.00505,
-0.007011
],
[
0.000205,
-0.001941,
0.002597
],
[
-0.00432,
-0.007193,
0.000387
],
[
-0.003025,
0.009658,
0.001546
],
[
0.004795,
0.004423,
0.000383
],
[
0.001905,
0.003027,
-0.002939
],
[
0.002433,
0.00394,
0.004734
],
[
-0.003346,
-0.008227,
-0.005849
],
[
-0.006706,
-0.008967,
0.002633
],
[
-0.00183,
-0.003266,
-0.000294
],
[
-0.004758,
-0.004332,
0.002549
],
[
0.006775,
0.002707,
-0.023581
],
[
0.004897,
0.005296,
-0.010589
],
[
-0.000111,
0.00104,
-0.000258
],
[
-0.003871,
0.001282,
-0.004155
],
[
-0.001321,
-0.000604,
0.010706
],
[
-0.004648,
-0.003499,
0.009763
],
[
-0.000236,
0.000894,
0.013741
],
[
-0.001488,
-0.007746,
0.012552
],
[
0.013521,
0.0042,
-0.010949
],
[
0.016748,
0.000837,
0.004565
],
[
-0.00378,
0.008897,
-0.00197
],
[
0.0022,
0.002944,
-0.005352
],
[
-0.019759,
-0.007163,
0.00961
],
[
-0.014956,
-0.001083,
-0.009584
],
[
-0.001462,
-0.009271,
-0.001061
],
[
-0.00176,
-0.003147,
-0.004047
],
[
-0.014107,
0.008849,
-0.004537
],
[
0.001345,
0.003196,
-0.00641
],
[
0.001816,
0.004715,
0.006444
],
[
-0.003575,
0.005156,
-0.001181
],
[
0.001219,
-0.002258,
0.006112
],
[
0.000136,
-0.005826,
-0.003216
],
[
0.002002,
-0.005045,
-0.000374
],
[
-0.003965,
-0.006504,
0.000263
],
[
-0.001305,
0.004348,
0.001677
],
[
0.011039,
0.004519,
-0.004731
],
[
0.006475,
0.005177,
0.004216
],
[
0.002294,
0.003466,
-0.001456
],
[
-0.010514,
-0.000554,
-0.004666
],
[
-0.000515,
-0.005175,
-0.001872
],
[
-0.003573,
-0.004666,
0.000818
],
[
-0.0045,
-0.005615,
0.001517
],
[
0.002677,
0.007087,
0.000917
],
[
0.000709,
0.001999,
0.000959
],
[
0.010055,
0.001868,
-0.007794
],
[
0.012555,
0.002465,
-0.002247
],
[
-0.005608,
-0.003854,
-0.006073
],
[
-0.007847,
-0.004545,
0.006276
],
[
-0.008686,
-0.007556,
0.000898
],
[
-0.005622,
-0.003069,
0.004415
],
[
-0.002129,
0.011367,
-0.002505
],
[
-0.00584,
0.004164,
-0.004683
],
[
-0.001586,
0.00344,
-0.006779
],
[
-0.002209,
0.003877,
0.00227
],
[
-0.002013,
-0.004732,
0.000875
],
[
-0.006889,
-0.004887,
0.002342
],
[
-0.001768,
-0.007545,
0.001761
],
[
-0.001184,
-0.004556,
0.00356
],
[
0.003184,
0.010817,
-0.000157
],
[
0.001555,
0.003257,
0.003227
],
[
0.000706,
0.007399,
-0.008413
],
[
-0.000042,
0.013777,
-0.00152
],
[
-0.003445,
-0.003999,
-0.003192
],
[
-0.007054,
-0.011258,
0.004352
],
[
-0.003227,
-0.00848,
0.002735
],
[
-0.001062,
-0.00606,
0.004436
],
[
0.011359,
-0.00484,
0.013198
],
[
0.006837,
0.001024,
-0.00795
],
[
0.00017,
0.00281,
0.00301
],
[
-0.000693,
0.002912,
-0.000785
],
[
-0.00645,
-0.005088,
0.000059
],
[
-0.010057,
-0.004523,
-0.007866
],
[
-0.001929,
-0.001162,
0.001933
],
[
-0.001933,
-0.00519,
0.001735
],
[
0.012702,
0.013631,
-0.017169
],
[
0.007097,
0.011494,
-0.007057
],
[
0.001678,
0.00777,
0.006553
],
[
-0.000568,
0.00642,
-0.001026
],
[
-0.008083,
-0.011697,
0.005078
],
[
-0.009152,
-0.004424,
0.004127
],
[
-0.002808,
-0.006306,
0.002152
],
[
-0.003777,
-0.007196,
0.001133
],
[
0.002587,
0.006253,
0.001123
],
[
0.000782,
-0.003794,
-0.0056
],
[
-0.000957,
-0.003422,
-0.003251
],
[
0.001806,
0.001676,
0.002605
],
[
-0.001746,
0.002167,
-0.006453
],
[
-0.00345,
-0.008255,
0.001559
],
[
-0.003751,
-0.002388,
-0.00106
],
[
-0.00084,
-0.003235,
0.00247
]
] |
[] | null | null | null | null | null | null | 0.104926
| 0.010664
| null |
CO_1099892318571858939384817
|
10998923185718589393848170752890014559644842802194151781757466829411230587926273583385135759569385916822530518844648815954787312538559729233406160041396317
|
8772150626491068349534048718377251781544566754168717165185245063076993191245103347261774326570440584016452765839087511923472047320115972743437121300306037
|
[
[
12.467970129,
0.009520618,
-0.239997103
],
[
0.009520618,
12.467970129,
-0.239997103
],
[
-0.159943575,
-0.159943575,
9.72557963
]
] |
[
[
1.48881,
3.92406,
4.67943
],
[
1.52001,
1.62053,
1.73282
],
[
7.75491,
1.57112,
1.72283
],
[
1.52995,
7.86345,
1.63003
],
[
7.76584,
7.81132,
1.58976
],
[
1.43843,
1.19092,
7.08675
],
[
7.67431,
1.36286,
6.65695
],
[
1.4448,
7.56884,
6.74099
],
[
7.67811,
7.59058,
6.45221
],
[
4.7194,
4.7212,
2.56148
],
[
10.80786,
4.73238,
2.38799
],
[
4.67393,
10.94973,
2.62582
],
[
10.90919,
10.96179,
2.48244
],
[
4.57357,
4.48854,
7.73031
],
[
10.81949,
4.49164,
7.58745
],
[
4.59218,
10.72551,
7.55185
],
[
10.82376,
10.72621,
7.41061
],
[
1.53997,
4.74246,
1.88464
],
[
7.75236,
4.69559,
2.04127
],
[
1.5397,
10.9564,
2.25401
],
[
7.78171,
10.94939,
2.07793
],
[
1.45869,
4.49464,
7.59751
],
[
7.67979,
4.46573,
6.95555
],
[
1.46345,
10.64219,
7.23883
],
[
7.69467,
10.71628,
6.92491
],
[
4.63162,
1.59002,
2.2614
],
[
10.90612,
1.61196,
2.11741
],
[
4.64852,
7.83747,
2.13265
],
[
10.89316,
7.83434,
1.95806
],
[
4.55732,
1.36316,
7.32623
],
[
10.81687,
1.37036,
7.17036
],
[
4.58631,
7.57354,
7.0646
],
[
10.79363,
7.5755,
6.92374
],
[
1.53099,
1.9157,
3.32994
],
[
7.7849,
1.63441,
3.30936
],
[
1.54207,
7.73393,
3.21514
],
[
7.81499,
7.77441,
3.17724
],
[
1.43804,
1.12485,
8.67763
],
[
7.71153,
1.42386,
8.24312
],
[
1.45714,
7.60002,
8.32962
],
[
7.70926,
7.60354,
8.03889
],
[
4.75196,
4.68491,
0.97296
],
[
10.71786,
4.69052,
0.80103
],
[
4.64164,
10.91249,
1.03883
],
[
10.90019,
10.93935,
0.89461
],
[
4.30618,
4.4089,
6.15454
],
[
11.02832,
4.4165,
6.00564
],
[
4.50268,
10.7677,
5.96704
],
[
10.86562,
10.75829,
5.82339
],
[
1.56546,
6.0055,
1.03354
],
[
7.74906,
5.93952,
1.12664
],
[
1.52543,
12.20408,
1.34281
],
[
7.77462,
12.17253,
1.12148
],
[
1.44293,
5.55296,
6.42934
],
[
7.66108,
5.70745,
6.03479
],
[
1.4422,
11.88006,
6.28974
],
[
7.67446,
11.97154,
6.00771
],
[
1.52511,
3.45666,
1.04557
],
[
7.71332,
3.42403,
1.17264
],
[
1.50131,
9.71739,
1.31413
],
[
7.75075,
9.67691,
1.19629
],
[
1.44807,
3.15447,
6.78134
],
[
7.65671,
3.18769,
6.07559
],
[
1.44601,
9.39908,
6.30744
],
[
7.67279,
9.45804,
6.01826
],
[
4.6237,
0.37407,
3.22313
],
[
10.93695,
0.3928,
3.07251
],
[
4.60826,
6.5606,
3.0266
],
[
10.91687,
6.56257,
2.86359
],
[
4.58639,
0.11687,
8.25041
],
[
10.83017,
0.12112,
8.08979
],
[
4.65936,
6.36647,
8.03467
],
[
10.75821,
6.36856,
7.89552
],
[
4.61529,
2.88773,
3.13073
],
[
10.98626,
2.90938,
2.98806
],
[
4.69195,
9.07464,
3.06451
],
[
10.9195,
9.07567,
2.88209
],
[
4.56266,
2.63536,
8.21461
],
[
10.85007,
2.63799,
8.06444
],
[
4.60016,
8.85581,
7.92998
],
[
10.81929,
8.85677,
7.78961
],
[
5.88458,
1.56139,
1.35315
],
[
12.11062,
1.58892,
1.14254
],
[
5.89746,
7.80359,
1.21481
],
[
12.1202,
7.82202,
1.01165
],
[
5.76258,
1.36325,
6.35646
],
[
12.09313,
1.35432,
6.26603
],
[
5.79066,
7.56769,
6.0871
],
[
12.06572,
7.49112,
6.02614
],
[
0.32629,
4.745,
2.88937
],
[
6.53774,
4.72736,
3.01668
],
[
0.30267,
10.9508,
3.18781
],
[
6.54581,
10.98823,
3.01704
],
[
0.19307,
4.59162,
8.45464
],
[
6.45605,
4.46661,
7.90835
],
[
0.21824,
10.66751,
8.15146
],
[
6.4683,
10.72261,
7.87406
],
[
2.7394,
4.7043,
2.90749
],
[
9.02133,
4.69458,
2.9459
],
[
2.81617,
10.93187,
3.12738
],
[
9.05991,
10.97321,
2.96023
],
[
2.74642,
4.59761,
8.42032
],
[
8.94871,
4.468,
7.84627
],
[
2.73946,
10.67621,
8.10469
],
[
8.96378,
10.72618,
7.81467
],
[
3.3883,
1.57454,
1.34025
],
[
9.61093,
1.61201,
1.27034
],
[
3.39815,
7.87719,
1.21989
],
[
9.6106,
7.81996,
1.08712
],
[
3.24647,
1.33753,
6.47561
],
[
9.57007,
1.37067,
6.25584
],
[
3.28059,
7.48399,
6.21981
],
[
9.54854,
7.56478,
5.99985
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__GGA__03_17"
] | null |
data/MD/1421/MD_1040607337993760397811421.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 5 \nSPRING = -5\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "10406073379937603978114214080171658644510110801266951882396554292396898630163354552704443323852508559226232183186155783569575144770873705660185217086585719", "id": "MD_1040607337993760397811421"}
|
PO_1000368519247204370747261
|
10003685192472043707472612859617218462949243452451999897359957109953544432827478212415241036802048605556921354022563881517104549685898891410735613273433263
| 2025-04-17T18:48:22
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -926.513013
|
[
[
-0.479999,
-0.879565,
-0.709545
],
[
0.009978,
-0.017825,
0.01315
],
[
-0.001093,
-0.00161,
-0.003278
],
[
0.03577,
0.003628,
0.026472
],
[
-0.027269,
0.011846,
-0.02317
],
[
0.006764,
0.011642,
0.002897
],
[
0.002645,
0.010165,
0.002665
],
[
0.040784,
0.08058,
-0.107921
],
[
0.001764,
0.002763,
-0.000105
],
[
0.000506,
0.003648,
0.000622
],
[
0.002539,
0.010839,
0.003989
],
[
-0.012017,
-0.005477,
-0.006178
],
[
0.008336,
-0.007461,
0.009214
],
[
0.003619,
0.00346,
-0.001257
],
[
-0.016762,
0.034496,
0.017357
],
[
-0.03158,
0.022411,
0.037363
],
[
0.003512,
0.003229,
-0.001478
],
[
-0.000388,
0.000941,
0.003104
],
[
0.058808,
0.008588,
-0.002289
],
[
0.011232,
0.022598,
0.001328
],
[
0.015024,
-0.024098,
0.039215
],
[
-0.006355,
0.002749,
-0.001974
],
[
0.002319,
0.00127,
0.008814
],
[
0.000431,
0.022286,
0.02119
],
[
0.002037,
0.004196,
0.001795
],
[
-0.004575,
0.007048,
0.004645
],
[
0.006323,
0.007902,
0.003247
],
[
-0.002778,
-0.005038,
0.004258
],
[
0.097918,
-0.003322,
0.073902
],
[
0.005775,
0.004983,
0.018343
],
[
-0.003694,
0.008293,
0.001959
],
[
0.015467,
-0.00788,
0.006172
],
[
0.003636,
0.008936,
0.000186
],
[
0.005445,
-0.00061,
0.002729
],
[
0.018552,
0.006099,
-0.017068
],
[
0.007334,
0.007832,
-0.000126
],
[
-0.082429,
0.09365,
0.012002
],
[
-0.011672,
0.006672,
-0.015591
],
[
0.00554,
0.002642,
0.004701
],
[
0.016194,
0.038227,
0.075107
],
[
0.000485,
0.002754,
0.001203
],
[
-0.004184,
0.00967,
-0.009862
],
[
0.003863,
0.004323,
0.000325
],
[
-0.000008,
-0.002997,
-0.000972
],
[
0.038131,
-0.054763,
0.108178
],
[
0.007848,
0.012312,
0.002825
],
[
-0.000903,
0.011526,
0.012436
],
[
0.00213,
0.000636,
0.028116
],
[
0.004257,
0.004586,
-0.000328
],
[
0.002966,
0.003358,
0.00567
],
[
0.04622,
-0.01961,
-0.056571
],
[
0.002766,
0.01369,
0.001277
],
[
-0.03353,
-0.001168,
0.094969
],
[
-0.007847,
0.002603,
-0.017136
],
[
0.006713,
0.003014,
0.000477
],
[
0.022863,
0.020215,
0.0845
],
[
0.005426,
0.010305,
-0.002157
],
[
0.004728,
0.00485,
0.000952
],
[
-0.012391,
0.001936,
-0.009563
],
[
0.007731,
0.015599,
-0.008515
],
[
0.013864,
-0.019372,
-0.007124
],
[
0.002801,
0.001349,
-0.002764
],
[
-0.019207,
0.013063,
0.029526
],
[
-0.018646,
0.008028,
0.014645
],
[
0.001755,
0.001344,
0.00017
],
[
-0.00259,
-0.005502,
0.001202
],
[
0.214652,
-0.080871,
0.048114
],
[
-0.015742,
0.041308,
0.011843
],
[
0.010264,
0.024465,
-0.009329
],
[
-0.007171,
-0.005184,
0.014994
],
[
0.008851,
0.007589,
0.000544
],
[
-0.009256,
0.01478,
0.027728
],
[
0.002584,
0.000145,
0.000452
],
[
0.001308,
0.004104,
0.002399
],
[
0.069565,
-0.005875,
-0.040802
],
[
-0.006844,
0.003194,
-0.004527
],
[
0.001683,
0.003887,
0.009689
],
[
0.00101,
0.017224,
-0.008299
],
[
0.010925,
-0.00017,
0.007742
],
[
-0.025195,
0.01082,
0.039862
],
[
0.005764,
0.003123,
0.002611
],
[
0.003104,
0.004464,
0.00115
],
[
-0.02426,
-0.012197,
0.055475
],
[
-0.007858,
0.017534,
0.001574
],
[
0.003094,
-0.008639,
-0.000202
],
[
-0.000803,
0.001497,
0.006196
],
[
0.005682,
0.011828,
-0.000715
],
[
0.048676,
0.025634,
0.015891
],
[
0.002659,
0.001802,
0.001402
],
[
-0.00101,
0.009149,
0.003274
],
[
0.0142,
0.008807,
0.014943
],
[
-0.000097,
0.015639,
0.008867
],
[
0.013712,
-0.001963,
0.001733
],
[
0.002807,
0.005619,
0.000253
],
[
-0.01808,
0.038726,
0.02279
],
[
-0.202737,
0.051266,
-0.009489
],
[
0.003688,
0.004208,
-0.002512
],
[
0.00572,
0.003244,
0.004258
],
[
-0.002714,
0.006694,
-0.011624
],
[
0.0065,
0.019276,
-0.013829
],
[
0.031601,
-0.02218,
0.018917
],
[
-0.002571,
-0.000309,
-0.006839
],
[
0.006896,
0.004485,
-0.000537
],
[
-0.003206,
-0.025194,
-0.015415
],
[
0.00132,
0.002789,
0.000279
],
[
0.006844,
0.000393,
0.007781
],
[
0.030927,
0.020223,
-0.002217
],
[
0.001682,
0.016235,
0.017311
],
[
0.005211,
0.003365,
0.003944
],
[
0.004737,
0.007169,
0.001983
],
[
-0.050378,
0.095303,
-0.048667
],
[
0.004361,
0.012791,
0.012964
],
[
-0.000113,
-0.00058,
-0.001713
],
[
0.003166,
0.004002,
0.00345
],
[
0.010334,
0.012236,
0.01014
],
[
0.043198,
0.086349,
-0.023967
],
[
0.000488,
-0.009285,
0.017305
],
[
-0.001063,
0.00605,
0.00601
],
[
0.009001,
0.002551,
0.01889
]
] |
[] | null | null | null | null | null | null | 1.227798
| 0.038968
| null |
CO_5750495654416785011145929
|
5750495654416785011145929530358347224744864188529230175966330485508180370819490719640738257889057561567384665212641439257527286175740602838711908519196193
|
9664602724307770523102801962169245909809518181586266979455470154948210596260157012923441306646830320410337736349201302639365521917950046544454903439701228
|
[
[
11.932674288,
-0.001765777,
0.000037029
],
[
-0.002355522,
15.972501602,
0.000049418
],
[
0.000020253,
0.000025808,
7.199845106
]
] |
[
[
1.18967,
1.39622,
2.31203
],
[
2.96031,
12.00948,
0.01272
],
[
8.94866,
12.03936,
3.64203
],
[
8.79475,
3.92393,
7.03995
],
[
6.07646,
0.05051,
5.60348
],
[
5.93583,
7.87876,
1.78755
],
[
-0.00896,
7.91682,
5.41861
],
[
1.32778,
1.91442,
6.1111
],
[
1.30058,
9.85681,
2.56332
],
[
7.25755,
9.85565,
6.16232
],
[
7.28753,
1.86049,
2.57343
],
[
10.67083,
14.10726,
6.21538
],
[
10.52763,
6.18988,
2.55272
],
[
4.57251,
6.03323,
6.0796
],
[
4.71086,
13.97046,
2.56611
],
[
4.34873,
2.07105,
0.8102
],
[
4.29313,
10.07273,
4.36933
],
[
10.26118,
10.08181,
0.76531
],
[
10.17189,
2.14617,
4.38414
],
[
1.64306,
5.88032,
0.77629
],
[
1.6806,
13.821,
4.34993
],
[
7.66953,
13.86588,
0.78973
],
[
7.57487,
5.86306,
4.34625
],
[
0.0153,
4.63519,
5.31583
],
[
11.93546,
12.59836,
1.77132
],
[
5.9833,
12.59977,
5.36518
],
[
5.95119,
4.60417,
1.71408
],
[
11.92549,
11.30606,
5.36475
],
[
11.65887,
3.5487,
1.59261
],
[
5.85043,
3.3233,
5.29953
],
[
5.99929,
11.27713,
1.76921
],
[
2.94004,
15.30089,
0.02902
],
[
2.94354,
7.34052,
3.55696
],
[
8.89672,
7.33661,
7.17138
],
[
8.95619,
15.34251,
3.62182
],
[
2.98058,
8.6217,
7.17221
],
[
3.27902,
0.49326,
3.78111
],
[
9.04292,
0.63907,
0.04578
],
[
8.90544,
8.65542,
3.5751
],
[
1.22249,
3.67652,
5.20391
],
[
1.23604,
11.65141,
1.60669
],
[
7.22851,
11.66674,
5.30455
],
[
7.22258,
3.70243,
1.58665
],
[
10.7009,
12.25726,
5.23939
],
[
10.45268,
4.45943,
1.36049
],
[
4.64354,
4.27668,
5.24703
],
[
4.75938,
12.20862,
1.5781
],
[
4.21238,
0.22279,
7.06748
],
[
4.1975,
8.26055,
3.38981
],
[
10.14051,
8.24451,
6.95861
],
[
10.14234,
0.36035,
3.52149
],
[
1.72787,
7.70269,
7.03098
],
[
1.97828,
15.61286,
3.51807
],
[
7.78244,
15.69583,
7.11394
],
[
7.66382,
7.72389,
3.45953
],
[
2.91001,
1.44082,
4.93
],
[
2.77812,
9.52749,
1.21317
],
[
8.71119,
9.59241,
4.79087
],
[
8.83076,
1.54559,
1.28004
],
[
9.18474,
14.4073,
4.8489
],
[
9.03682,
6.60115,
1.31486
],
[
3.1538,
6.50507,
4.8371
],
[
3.19404,
14.32608,
1.21252
],
[
5.69523,
2.39402,
6.54979
],
[
5.77763,
10.39788,
3.01828
],
[
11.72229,
10.38151,
6.59187
],
[
11.42039,
2.75417,
2.91435
],
[
0.2402,
5.58184,
6.54234
],
[
0.25295,
13.4595,
3.02591
],
[
6.20357,
13.62401,
6.50977
],
[
6.15678,
5.55685,
2.92834
],
[
2.91876,
2.57328,
0.14516
],
[
2.99882,
10.65425,
3.54349
],
[
8.96185,
10.64458,
7.1429
],
[
8.80961,
2.70894,
3.65992
],
[
8.96156,
13.29096,
7.16212
],
[
8.91126,
5.32108,
3.55822
],
[
2.93372,
5.28049,
7.17344
],
[
3.00746,
13.22961,
3.58332
],
[
6.06879,
1.26127,
1.64573
],
[
5.95945,
9.2844,
5.33328
],
[
0.00474,
9.277,
1.73501
],
[
0.08745,
1.33903,
5.18541
],
[
11.8275,
6.71502,
1.7042
],
[
11.93558,
14.64853,
5.32868
],
[
5.9431,
14.63682,
1.71176
],
[
5.88486,
6.64353,
5.30513
],
[
0.02493,
2.47232,
0.51001
],
[
0.15,
10.36156,
4.15605
],
[
6.15224,
10.30121,
0.58566
],
[
6.0356,
2.34684,
4.12171
],
[
11.76361,
13.45338,
0.50806
],
[
11.71802,
5.60936,
4.13872
],
[
5.76098,
5.56025,
0.50635
],
[
5.882,
13.36515,
4.04137
],
[
3.47261,
1.33991,
2.49364
],
[
3.15327,
9.59259,
5.98291
],
[
9.09529,
9.57562,
2.35674
],
[
9.14252,
1.63063,
6.04797
],
[
2.72556,
6.47182,
2.31317
],
[
2.70463,
14.36306,
6.01548
],
[
8.77563,
14.36225,
2.43213
],
[
8.70996,
6.2804,
6.05509
],
[
1.71096,
0.27047,
0.21982
],
[
1.68403,
8.25075,
3.74019
],
[
7.61929,
8.2244,
0.0471
],
[
7.64341,
0.21246,
3.76439
],
[
10.28664,
15.7067,
0.07561
],
[
10.17611,
7.76417,
3.75748
],
[
4.23668,
7.70895,
0.08716
],
[
4.48243,
15.53547,
3.96601
],
[
4.73051,
3.67163,
1.83205
],
[
4.70413,
11.73275,
5.56424
],
[
10.6549,
11.71252,
1.94348
],
[
10.64409,
3.76967,
5.49111
],
[
1.05322,
4.33011,
1.77555
],
[
1.27865,
12.18185,
5.49581
],
[
7.26931,
12.17082,
1.88314
],
[
7.1458,
4.19642,
5.41719
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__CaV2P2O10__NEB__03_63"
] | null |
data/MD/6544/MD_1253906054006060286616544.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 7 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "12539060540060602866165449464191887647883537819830917687780708982539735062502292221350658152149251697329648344124183031165893925521657746095666222325289623", "id": "MD_1253906054006060286616544"}
|
PO_1000554120363980900418408
|
10005541203639809004184083239516132839216853868100508491330353805571519004532673463628688046616818087847578880705709954781226177521005651917139595650790039
| 2025-04-16T17:48:31
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -779.81006
|
[
[
-0.258209,
-0.044534,
0.032318
],
[
0.001187,
0.014302,
-0.042292
],
[
-0.007993,
0.001865,
0.003264
],
[
0.001758,
0.010413,
-0.007552
],
[
-0.000531,
0.003934,
-0.018752
],
[
0.019786,
-0.004495,
-0.011606
],
[
0.003288,
-0.007426,
-0.030389
],
[
0.003228,
-0.0001,
0.165012
],
[
-0.001043,
-0.001951,
-0.016227
],
[
-0.016369,
-0.00433,
0.00771
],
[
-0.006855,
0.007895,
-0.036282
],
[
-0.00226,
0.002722,
0.04925
],
[
0.005417,
0.004498,
0.07813
],
[
0.006636,
-0.004159,
-0.011762
],
[
0.007002,
-0.003915,
0.024151
],
[
0.00455,
-0.001791,
-0.016131
],
[
0.011148,
-0.00499,
-0.061372
],
[
0.006326,
-0.006444,
0.034129
],
[
-0.011392,
0.000863,
0.003651
],
[
-0.002979,
-0.001481,
0.009395
],
[
0.00282,
0.003216,
-0.001558
],
[
0.01875,
0.008203,
-0.008215
],
[
0.007639,
-0.000474,
-0.007406
],
[
-0.000356,
-0.000649,
0.004468
],
[
0.007833,
-0.001276,
-0.007282
],
[
0.00556,
0.00178,
0.017613
],
[
-0.006758,
0.006794,
-0.00381
],
[
-0.004579,
-0.00013,
0.00096
],
[
0.000919,
0.004161,
-0.014742
],
[
0.014038,
-0.005599,
0.005319
],
[
0.005262,
-0.004789,
-0.002424
],
[
0.003053,
0.003847,
0.003986
],
[
0.005383,
-0.003221,
0.001014
],
[
-0.020935,
0.045155,
0.076408
],
[
0.003347,
0.000278,
-0.003051
],
[
-0.003744,
0.00737,
0.000145
],
[
0.009256,
-0.000213,
0.004862
],
[
0.010672,
0.009379,
0.003224
],
[
0.010874,
0.002043,
0.021005
],
[
-0.005122,
-0.011505,
-0.15126
],
[
0.001984,
-0.003227,
0.006411
],
[
-0.021718,
-0.011701,
0.031672
],
[
-0.006484,
0.006133,
-0.037862
],
[
-0.005842,
-0.001037,
-0.022325
],
[
0.009383,
0.00525,
-0.070953
],
[
0.028071,
0.007025,
-0.002049
],
[
0.002922,
-0.006331,
-0.0048
],
[
0.007656,
0.002938,
0.021248
],
[
0.00778,
-0.012536,
0.039457
],
[
0.020368,
0.005542,
0.015359
],
[
-0.003804,
0.008047,
-0.010113
],
[
0.00297,
0.026199,
0.023953
],
[
0.005068,
0.003915,
-0.00219
],
[
-0.009022,
-0.000417,
-0.010707
],
[
-0.003912,
-0.009688,
-0.001457
],
[
-0.014336,
0.000639,
0.000699
],
[
0.007256,
-0.003389,
-0.002563
],
[
0.008023,
0.004388,
0.009133
],
[
-0.019343,
-0.000907,
0.002068
],
[
-0.009296,
0.005489,
0.00828
],
[
-0.005323,
0.000123,
-0.0015
],
[
0.03566,
0.002678,
-0.036781
],
[
0.003109,
-0.000873,
-0.009145
],
[
0.006246,
-0.006045,
-0.000627
],
[
0.011835,
-0.003947,
-0.002645
],
[
-0.004537,
-0.00841,
0.018591
],
[
-0.003999,
0.006145,
-0.004743
],
[
-0.014627,
0.002899,
0.000654
],
[
-0.013315,
0.00683,
-0.021614
],
[
0.021991,
-0.006835,
0.018941
],
[
0.019672,
-0.001235,
-0.017295
],
[
0.016053,
-0.002921,
0.003646
],
[
0.012418,
0.0008,
-0.00531
],
[
0.018961,
0.001426,
0.018675
],
[
-0.014602,
0.007973,
-0.011332
],
[
0.010219,
0.004717,
0.012588
],
[
0.003124,
0.003458,
-0.011077
],
[
0.001951,
-0.002483,
-0.001769
],
[
0.001297,
-0.00768,
0.002652
],
[
0.003695,
-0.005354,
0.000022
],
[
-0.003403,
-0.01385,
-0.009542
],
[
-0.000794,
-0.01309,
0.009894
],
[
0.00402,
0.008678,
-0.005284
],
[
0.001008,
0.00001,
0.003876
],
[
0.005675,
-0.001833,
-0.012889
],
[
0.009004,
-0.007072,
0.006937
],
[
0.003243,
0.022609,
-0.010481
],
[
-0.000516,
0.002297,
-0.002392
],
[
-0.005006,
0.000392,
-0.006661
],
[
-0.016118,
0.006718,
-0.007474
],
[
-0.007505,
0.017177,
0.002521
],
[
-0.00777,
0.004796,
0.016369
],
[
-0.001636,
0.007544,
0.002526
],
[
0.019592,
-0.024339,
-0.014403
],
[
0.012314,
-0.011263,
-0.000708
],
[
0.006398,
-0.014326,
0.001315
],
[
0.010482,
-0.007367,
-0.002484
],
[
-0.007775,
-0.011184,
0.03071
],
[
-0.009622,
0.002664,
-0.015053
],
[
0.008163,
-0.009337,
0.016243
],
[
0.004982,
-0.000688,
-0.002661
],
[
0.006225,
0.001704,
-0.018087
],
[
-0.000584,
-0.004884,
-0.012778
],
[
0.004101,
0.004705,
-0.006256
],
[
0.008449,
0.003159,
-0.003086
],
[
-0.010884,
0.008749,
0.019526
],
[
-0.00912,
0.006542,
-0.012575
],
[
0.000788,
0.022945,
0.004045
],
[
-0.006452,
0.010342,
-0.020146
],
[
0.016396,
-0.031785,
0.009376
],
[
0.008413,
-0.00078,
-0.005506
],
[
0.006371,
-0.008228,
0.010289
],
[
0.007401,
-0.013844,
-0.004257
]
] |
[] | null | null | null | null | null | null | 0.264007
| 0.02424
| null |
CO_9357549592018702451825598
|
9357549592018702451825598653374573495708080584235433572135471662448922906174353095706284825351844177462524566921237560316390075472508013106134345558695416
|
7435780776774979408860807805392834078961510370296746933093965504447862594076743291991735816636133798625157155833663363439459447769768170280098788853978497
|
[
[
12.422529467,
0.013937702,
-0.204659678
],
[
0.013937702,
12.422529467,
-0.204659678
],
[
-0.137202895,
-0.137202895,
8.888934253
]
] |
[
[
0.40184,
3.35265,
4.39263
],
[
1.54036,
1.53767,
1.49778
],
[
7.72831,
1.54565,
1.54888
],
[
1.54425,
7.78421,
1.51531
],
[
7.74252,
7.76516,
1.44679
],
[
1.5181,
1.21632,
6.46597
],
[
7.67706,
1.42826,
6.00995
],
[
1.46507,
7.54598,
6.03353
],
[
7.67372,
7.63954,
5.83505
],
[
4.6549,
4.673,
2.50629
],
[
10.74523,
4.76062,
2.19057
],
[
4.672,
10.87931,
2.49269
],
[
10.87747,
10.90665,
2.36409
],
[
4.61488,
4.55327,
7.11313
],
[
10.821,
4.54456,
7.03269
],
[
4.6086,
10.75148,
6.93584
],
[
10.81846,
10.73677,
6.79866
],
[
1.57353,
4.69595,
1.82474
],
[
7.70713,
4.6524,
1.94011
],
[
1.54807,
10.8705,
2.08102
],
[
7.76599,
10.89174,
1.92035
],
[
1.52388,
4.56512,
6.94537
],
[
7.68457,
4.5111,
6.37007
],
[
1.47624,
10.62984,
6.55515
],
[
7.70532,
10.75228,
6.33502
],
[
4.63383,
1.55381,
2.11619
],
[
10.87238,
1.57652,
1.92657
],
[
4.64388,
7.78753,
2.01061
],
[
10.85125,
7.80402,
1.83452
],
[
4.57722,
1.41197,
6.68121
],
[
10.82394,
1.4453,
6.52608
],
[
4.61153,
7.61279,
6.43875
],
[
10.77128,
7.6126,
6.30138
],
[
1.50896,
1.72872,
3.11328
],
[
7.76895,
1.57037,
3.14158
],
[
1.54749,
7.68471,
3.10718
],
[
7.78496,
7.74359,
3.03987
],
[
1.46692,
1.11182,
8.06076
],
[
7.70832,
1.47085,
7.60119
],
[
1.46252,
7.60328,
7.62843
],
[
7.69309,
7.65824,
7.4271
],
[
4.71534,
4.65358,
0.91369
],
[
10.67041,
4.73768,
0.59629
],
[
4.64779,
10.84181,
0.90096
],
[
10.87094,
10.88287,
0.77278
],
[
4.42714,
4.50335,
5.53048
],
[
11.03951,
4.43527,
5.42696
],
[
4.55745,
10.80919,
5.34398
],
[
10.84012,
10.76673,
5.20427
],
[
1.64258,
5.96366,
0.96885
],
[
7.73298,
5.90208,
1.02831
],
[
1.55656,
12.09281,
1.13514
],
[
7.77472,
12.1155,
0.96544
],
[
1.42537,
5.57531,
5.75909
],
[
7.65265,
5.76101,
5.46718
],
[
1.41371,
11.88916,
5.63785
],
[
7.69067,
12.00621,
5.41483
],
[
1.5336,
3.41452,
0.97146
],
[
7.66835,
3.39591,
1.04808
],
[
1.49731,
9.62339,
1.16173
],
[
7.72849,
9.62377,
1.03872
],
[
1.58375,
3.1689,
6.25051
],
[
7.65863,
3.25306,
5.46706
],
[
1.47195,
9.39598,
5.61963
],
[
7.69355,
9.50308,
5.42202
],
[
4.61578,
0.32898,
3.06056
],
[
10.89298,
0.38292,
2.90817
],
[
4.59156,
6.51833,
2.90749
],
[
10.80776,
6.53942,
2.74814
],
[
4.61751,
0.17234,
7.61334
],
[
10.88024,
0.17769,
7.40343
],
[
4.73038,
6.42125,
7.41672
],
[
10.72878,
6.41051,
7.2747
],
[
4.63086,
2.82906,
2.99612
],
[
10.98476,
2.88269,
2.79848
],
[
4.69784,
9.02404,
2.94193
],
[
10.8962,
9.03738,
2.76326
],
[
4.52801,
2.68881,
7.55195
],
[
10.85981,
2.68055,
7.4568
],
[
4.61091,
8.89471,
7.30181
],
[
10.7855,
8.88435,
7.1789
],
[
5.87948,
1.52246,
1.19636
],
[
12.08219,
1.53409,
0.96709
],
[
5.88894,
7.75533,
1.08837
],
[
12.09621,
7.74126,
0.92004
],
[
5.78251,
1.43276,
5.71543
],
[
12.10544,
1.50297,
5.60112
],
[
5.81079,
7.63268,
5.45413
],
[
12.03459,
7.53023,
5.40114
],
[
0.27226,
4.78091,
2.69782
],
[
6.50062,
4.68414,
2.9141
],
[
0.31004,
10.9071,
3.00726
],
[
6.53352,
10.93332,
2.85939
],
[
0.2365,
4.6488,
7.79056
],
[
6.47425,
4.4861,
7.34126
],
[
0.2422,
10.63321,
7.48564
],
[
6.47669,
10.74723,
7.2758
],
[
2.7255,
4.61492,
2.86076
],
[
8.99201,
4.62068,
2.82037
],
[
2.81455,
10.85655,
2.96163
],
[
9.03451,
10.915,
2.81345
],
[
2.80374,
4.73899,
7.76294
],
[
8.95367,
4.49758,
7.25036
],
[
2.75265,
10.69394,
7.42073
],
[
8.97191,
10.77678,
7.2275
],
[
3.40264,
1.54242,
1.18121
],
[
9.58471,
1.61293,
1.08715
],
[
3.40251,
7.846,
1.09445
],
[
9.58461,
7.8069,
0.94643
],
[
3.27833,
1.31163,
5.82114
],
[
9.58078,
1.45808,
5.61464
],
[
3.31079,
7.49295,
5.59812
],
[
9.52884,
7.60355,
5.37906
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__OPT__03_127"
] | null |
data/MD/4969/MD_2010617115600160743484969.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
|
PO_1000699360948417105371818
|
1000699360948417105371818743869493198521074238478156520079276875697269580489085991688998801417508349498775263211020983179387185062079663287670194727198470
| 2025-04-16T21:13:01
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -474.92993
|
[
[
-0.177384,
0.08629,
0.112915
],
[
-0.037907,
-0.000071,
-0.022242
],
[
0.011548,
0.00383,
-0.000638
],
[
-0.002322,
-0.007434,
0.009189
],
[
0.0052,
-0.002914,
-0.00335
],
[
0.004512,
0.018565,
-0.009334
],
[
-0.001315,
-0.010596,
-0.000092
],
[
0.005451,
0.007031,
-0.003306
],
[
0.006376,
0.021362,
-0.019632
],
[
-0.013739,
-0.021565,
0.037626
],
[
0.003765,
0.000182,
-0.007238
],
[
0.004985,
-0.019688,
0.005163
],
[
0.01084,
0.015577,
-0.016828
],
[
0.0071,
-0.006895,
-0.003634
],
[
0.01478,
0.018997,
0.007003
],
[
0.000891,
-0.023133,
-0.005717
],
[
-0.004975,
0.00835,
-0.000516
],
[
-0.000755,
-0.008786,
-0.004624
],
[
0.007908,
-0.002857,
-0.001784
],
[
0.006485,
-0.002879,
-0.006959
],
[
0.008792,
0.020456,
-0.01034
],
[
-0.01159,
-0.035372,
0.052155
],
[
0.002872,
0.004703,
-0.016605
],
[
0.005861,
-0.018613,
-0.001224
],
[
0.022802,
0.019718,
-0.008275
],
[
-0.006698,
-0.009097,
-0.018011
],
[
-0.026662,
-0.006675,
0.033913
],
[
0.004014,
0.019331,
-0.013721
],
[
0.009355,
-0.022887,
0.009543
],
[
0.005436,
-0.001885,
-0.006094
],
[
0.006947,
-0.004371,
0.00821
],
[
0.017692,
0.009589,
-0.034422
],
[
0.01348,
0.015688,
0.002079
],
[
0.015797,
-0.031701,
-0.020537
],
[
-0.025045,
0.016149,
0.020843
],
[
0.010083,
-0.010079,
-0.007704
],
[
0.002327,
0.007434,
0.009612
],
[
0.006604,
-0.016441,
-0.02464
],
[
0.012199,
0.029358,
0.007417
],
[
-0.00332,
-0.039812,
-0.01807
],
[
0.007941,
-0.018645,
0.003159
],
[
-0.003325,
-0.002227,
-0.00877
],
[
0.01276,
-0.007469,
0.000984
],
[
0.001439,
0.006674,
-0.004484
],
[
-0.006116,
0.029708,
-0.018723
],
[
-0.035399,
0.003386,
0.043111
],
[
0.008537,
-0.001942,
-0.008702
],
[
0.017103,
-0.022557,
0.003726
],
[
-0.000506,
0.009945,
-0.012573
],
[
0.029773,
-0.007236,
-0.010556
],
[
-0.00031,
0.013561,
-0.002506
],
[
-0.001853,
0.013931,
-0.003407
],
[
0.013103,
-0.002952,
-0.004602
],
[
-0.012605,
-0.021195,
0.004792
],
[
0.018184,
0.006231,
0.00274
],
[
-0.003854,
-0.009994,
-0.000889
],
[
0.003757,
0.023303,
-0.017666
],
[
0.006872,
-0.0168,
0.014078
],
[
0.004371,
0.001362,
-0.007372
],
[
0.013438,
-0.023646,
0.00394
],
[
0.00143,
0.015691,
-0.005821
],
[
0.002868,
-0.007984,
-0.000595
]
] |
[] | null | null | null | null | null | null | 0.22729
| 0.025525
| null |
CO_1059292820893425701356779
|
10592928208934257013567790949577740791871762472033885104746025806653259735482362591395975512776496855382908925427087777633816241982397055604468988760064852
|
6557461923516696563325370286613444510986307727873315114692156669915500190484266515745661409172803788166394365924114687052977800663005276887612221347050823
|
[
[
14.559699141,
-0.270582041,
0.189180093
],
[
1.921509706,
6.729513058,
-0.050296205
],
[
0.410151468,
-0.103017388,
8.0128329
]
] |
[
[
1.50582,
-0.11326,
7.84762
],
[
12.24888,
6.52569,
0.16452
],
[
2.15832,
6.64494,
3.95908
],
[
5.15077,
-0.11684,
4.05944
],
[
11.84966,
6.48819,
4.08538
],
[
3.47924,
3.29623,
0.00986
],
[
8.67842,
3.13952,
8.07594
],
[
13.13847,
3.08421,
0.16336
],
[
4.64263,
5.04326,
2.50473
],
[
2.68078,
1.53586,
5.52816
],
[
9.51751,
4.9373,
2.48469
],
[
7.50913,
1.45539,
5.59998
],
[
14.31139,
4.87646,
2.59203
],
[
12.32909,
1.2712,
5.76
],
[
0.87343,
2.47518,
1.92961
],
[
6.44182,
4.09971,
6.08447
],
[
5.7297,
2.38242,
1.97193
],
[
11.25648,
3.94188,
6.14786
],
[
10.59557,
2.31305,
2.10287
],
[
1.53254,
4.15515,
6.03592
],
[
3.52615,
5.36612,
3.49514
],
[
3.76694,
1.21999,
4.54001
],
[
8.44486,
5.32495,
3.47655
],
[
8.6176,
1.07693,
4.60852
],
[
13.25497,
5.21965,
3.62747
],
[
13.43757,
0.91355,
4.79043
],
[
1.45926,
0.57291,
5.52841
],
[
5.86463,
5.94842,
2.61697
],
[
6.28334,
0.54419,
5.47141
],
[
10.78655,
5.82846,
2.50491
],
[
11.07711,
0.36404,
5.72632
],
[
15.57644,
5.7398,
2.64627
],
[
1.10946,
1.25718,
2.79132
],
[
6.22512,
5.33878,
5.24589
],
[
5.95677,
1.16635,
2.82903
],
[
11.00922,
5.13838,
5.27215
],
[
10.84764,
1.04073,
2.88831
],
[
15.8208,
5.08989,
5.36801
],
[
2.18611,
3.06117,
1.43603
],
[
5.08181,
3.59823,
6.58483
],
[
7.07368,
2.93763,
1.49534
],
[
9.96388,
3.35115,
6.67322
],
[
11.92522,
2.89032,
1.62236
],
[
14.8026,
3.26671,
6.73819
],
[
4.13052,
5.02506,
1.03436
],
[
3.07384,
1.57491,
7.03238
],
[
9.0866,
4.77734,
1.02617
],
[
7.99381,
1.5437,
7.05108
],
[
13.77065,
4.86815,
1.1358
],
[
12.71731,
1.32755,
7.25826
],
[
4.74269,
2.11514,
0.82853
],
[
2.55334,
4.50964,
7.15664
],
[
9.63523,
1.96449,
0.92968
],
[
7.44351,
4.33379,
7.22197
],
[
14.49525,
1.80112,
0.93952
],
[
12.26783,
4.29181,
7.28445
],
[
5.06514,
3.53983,
2.8869
],
[
2.22229,
3.02473,
5.11704
],
[
9.92105,
3.43205,
3.01
],
[
7.05697,
2.94301,
5.139
],
[
14.68635,
3.33983,
2.96421
],
[
11.94972,
2.77273,
5.28704
]
] |
[
true,
true,
true
] |
Ca2O42P12V6
|
CaO21P6V3
|
A21B6C3D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03225806451612903,
0.6774193548387096,
0.1935483870967742,
0.0967741935483871
] |
[
20,
20,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 62
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC311__07_63"
] | null |
data/MD/9063/MD_3376127920422163976149063.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 2*1 6*3 12*1 42*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3376127920422163976149063524089547861092097268492479676182836754380104077788762651034617455077167559665445147511481723942180591285959223549806987336077493", "id": "MD_3376127920422163976149063"}
|
PO_1000683620446539251123167
|
10006836204465392511231673272305290079269341560330757609579804510900657607664231096190218739907023057454507086620522355907632098309117995136197896527117587
| 2025-04-16T16:05:52
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -779.413947
|
[
[
1.069235,
0.179271,
0.254044
],
[
-0.024196,
-0.026314,
0.212181
],
[
0.016034,
0.015884,
-0.090379
],
[
0.007382,
-0.007793,
0.009322
],
[
0.018871,
-0.008888,
-0.016289
],
[
-0.050835,
0.159729,
-0.887535
],
[
0.002974,
-0.012307,
0.146403
],
[
0.005095,
-0.198927,
-0.16717
],
[
0.010191,
-0.001417,
0.038936
],
[
0.043431,
0.092487,
-0.783438
],
[
0.113231,
0.001428,
-0.393832
],
[
-0.009326,
-0.003435,
-0.051534
],
[
-0.014179,
-0.005598,
-0.084993
],
[
-0.097393,
0.030665,
0.26799
],
[
-0.024605,
0.051032,
0.561259
],
[
-0.029247,
0.013338,
0.008727
],
[
-0.027475,
0.004239,
0.043151
],
[
0.03793,
-0.246877,
0.026333
],
[
0.125367,
0.015937,
-0.04348
],
[
0.135481,
-0.022175,
-0.007381
],
[
0.115665,
-0.015022,
-0.01217
],
[
0.155468,
0.011629,
-0.114904
],
[
0.079997,
0.018113,
0.070729
],
[
0.132149,
-0.08921,
-0.007406
],
[
0.124837,
-0.016333,
0.031398
],
[
-0.226911,
-0.027191,
-0.053187
],
[
-0.11194,
-0.039783,
-0.05603
],
[
-0.073226,
-0.005136,
-0.018791
],
[
-0.156244,
-0.016923,
0.017134
],
[
-0.239648,
0.072461,
-0.082126
],
[
-0.068465,
-0.008264,
-0.054652
],
[
-0.134946,
-0.057393,
0.001428
],
[
-0.107018,
-0.00358,
-0.025303
],
[
0.067426,
0.131089,
0.104379
],
[
0.063671,
0.003602,
0.098731
],
[
0.036714,
0.010829,
-0.038529
],
[
0.031517,
0.001068,
0.011164
],
[
-0.037649,
-0.196746,
0.907251
],
[
0.013467,
-0.019228,
-0.134747
],
[
0.032082,
-0.004814,
0.081084
],
[
0.040595,
0.0029,
-0.049219
],
[
0.086619,
-0.022047,
0.667868
],
[
-0.011809,
-0.025487,
0.540923
],
[
-0.021471,
0.000719,
0.02844
],
[
-0.046071,
-0.000938,
0.06966
],
[
-0.298264,
-0.108414,
-0.21528
],
[
0.019153,
-0.016254,
-0.434754
],
[
-0.037273,
-0.011732,
-0.032034
],
[
-0.041376,
0.005257,
-0.042736
],
[
-0.173876,
0.086448,
-0.152652
],
[
-0.035405,
-0.033916,
0.025396
],
[
-0.048157,
-0.058038,
-0.138055
],
[
-0.056456,
0.019606,
-0.000379
],
[
-0.010836,
0.098348,
0.075304
],
[
-0.035799,
-0.013961,
-0.0139
],
[
0.013432,
-0.080417,
0.065903
],
[
-0.052427,
0.011584,
-0.020048
],
[
-0.001115,
-0.000631,
-0.010667
],
[
-0.012016,
0.020861,
-0.015271
],
[
-0.034274,
-0.062472,
0.007656
],
[
-0.030073,
0.020084,
0.002942
],
[
-0.103917,
-0.161611,
-0.218802
],
[
-0.050301,
-0.018549,
-0.025456
],
[
-0.031969,
-0.027297,
0.035493
],
[
-0.053297,
0.003294,
-0.001939
],
[
0.036479,
0.03984,
0.000281
],
[
0.049963,
0.020457,
-0.030134
],
[
0.119095,
0.032415,
0.024706
],
[
0.086926,
0.004831,
0.0242
],
[
-0.118305,
0.032821,
-0.119929
],
[
0.029653,
0.005076,
-0.003214
],
[
0.075628,
0.001874,
-0.050283
],
[
-0.050207,
-0.008213,
-0.004052
],
[
-0.234096,
0.021787,
0.139648
],
[
0.084016,
-0.015536,
0.055354
],
[
0.036444,
0.017499,
0.004106
],
[
0.03714,
0.002327,
0.011315
],
[
-0.052088,
0.003037,
-0.089565
],
[
0.130674,
0.033948,
-0.074981
],
[
0.02524,
0.022772,
0.000552
],
[
0.036645,
0.016489,
-0.007147
],
[
-0.076914,
0.139322,
0.108368
],
[
-0.035346,
-0.010448,
-0.099218
],
[
0.002471,
0.014836,
-0.041915
],
[
0.022472,
0.02967,
-0.058433
],
[
-0.007619,
0.017256,
-0.118096
],
[
0.005583,
-0.06361,
0.015904
],
[
0.017616,
0.006741,
-0.059779
],
[
-0.020885,
-0.052749,
-0.020789
],
[
0.105933,
-0.04447,
0.015578
],
[
0.032836,
-0.066208,
0.051137
],
[
0.01714,
0.016264,
0.018959
],
[
0.000292,
-0.002415,
0.050965
],
[
-0.250088,
0.084016,
0.259124
],
[
-0.064878,
-0.011628,
-0.049114
],
[
0.009291,
-0.0216,
0.035305
],
[
-0.03911,
0.026771,
0.04009
],
[
0.025899,
0.207375,
-0.198462
],
[
0.017559,
-0.012056,
-0.031602
],
[
-0.050527,
0.015712,
-0.078337
],
[
-0.014607,
0.003772,
-0.035609
],
[
0.090807,
0.0512,
0.188468
],
[
-0.028265,
-0.016481,
-0.086784
],
[
-0.043065,
-0.045244,
-0.032241
],
[
-0.027146,
-0.002656,
-0.054918
],
[
0.027128,
-0.029111,
0.072667
],
[
0.031651,
0.038001,
0.099388
],
[
0.000156,
-0.018138,
0.050287
],
[
0.033143,
-0.013541,
0.081896
],
[
-0.061528,
0.148946,
-0.014779
],
[
-0.003015,
0.002562,
0.036301
],
[
0.018406,
-0.05041,
0.045652
],
[
-0.007128,
0.020115,
0.012968
]
] |
[] | null | null | null | null | null | null | 1.113526
| 0.154011
| null |
CO_3985785804238687732481890
|
3985785804238687732481890081672246902561518669547992105002825634160297123995812347253383072044736131590785762418708333173008351697410245164441290875102425
|
11356242890861375890135433190922242372535591229032090860393605057553495654367514329540426243902883338465448336191980204697796628717208252665192919507376811
|
[
[
12.422529467,
0.013937702,
-0.204659678
],
[
0.013937702,
12.422529467,
-0.204659678
],
[
-0.137202895,
-0.137202895,
8.888934253
]
] |
[
[
2.22573,
3.17014,
4.17884
],
[
1.50823,
1.46214,
1.39103
],
[
7.75077,
1.52759,
1.52873
],
[
1.5352,
7.78748,
1.52768
],
[
7.75041,
7.75389,
1.44883
],
[
1.39303,
1.26088,
6.49087
],
[
7.65446,
1.42809,
6.03961
],
[
1.4575,
7.60941,
6.03452
],
[
7.67125,
7.64386,
5.86304
],
[
4.7311,
4.7288,
2.38768
],
[
10.83609,
4.69133,
2.35975
],
[
4.6628,
10.89034,
2.45813
],
[
10.86146,
10.89018,
2.369
],
[
4.57352,
4.54147,
7.12355
],
[
10.75068,
4.55623,
6.99604
],
[
4.58183,
10.7435,
6.94298
],
[
10.78074,
10.75995,
6.83685
],
[
1.51883,
4.70799,
1.85024
],
[
7.76555,
4.65328,
1.92847
],
[
1.54502,
10.8675,
2.04632
],
[
7.75793,
10.87732,
1.92221
],
[
1.42722,
4.58358,
6.87872
],
[
7.66139,
4.54062,
6.41984
],
[
1.46292,
10.68737,
6.55306
],
[
7.67144,
10.74297,
6.34921
],
[
4.64065,
1.54854,
2.02076
],
[
10.85974,
1.55871,
1.9592
],
[
4.64556,
7.78956,
1.97043
],
[
10.86944,
7.78453,
1.88916
],
[
4.55852,
1.43155,
6.68851
],
[
10.74881,
1.4336,
6.57571
],
[
4.57414,
7.62716,
6.43489
],
[
10.77162,
7.63528,
6.34287
],
[
1.49413,
1.44793,
3.02755
],
[
7.73785,
1.56292,
3.12
],
[
1.54778,
7.70105,
3.1207
],
[
7.74864,
7.72366,
3.04229
],
[
1.40892,
1.22723,
8.07546
],
[
7.67343,
1.46095,
7.63469
],
[
1.46974,
7.64888,
7.6248
],
[
7.68037,
7.66643,
7.45637
],
[
4.75679,
4.73333,
0.77942
],
[
10.80137,
4.70436,
0.7559
],
[
4.65072,
10.85245,
0.86476
],
[
10.85532,
10.85201,
0.7749
],
[
4.4184,
4.42941,
5.52699
],
[
10.85001,
4.48539,
5.41459
],
[
4.54192,
10.79045,
5.35124
],
[
10.8125,
10.80155,
5.24471
],
[
1.51593,
5.95428,
0.98292
],
[
7.75483,
5.8979,
1.0098
],
[
1.54062,
12.03535,
1.02589
],
[
7.76154,
12.09192,
0.96067
],
[
1.4657,
5.63525,
5.73586
],
[
7.66203,
5.7714,
5.48688
],
[
1.4599,
11.94239,
5.63226
],
[
7.65879,
12.00148,
5.44095
],
[
1.53905,
3.40239,
1.04293
],
[
7.74473,
3.38797,
1.052
],
[
1.54375,
9.60544,
1.14688
],
[
7.75167,
9.60547,
1.04307
],
[
1.37503,
3.19703,
6.16472
],
[
7.65539,
3.2699,
5.53946
],
[
1.45758,
9.45499,
5.61489
],
[
7.66739,
9.49833,
5.427
],
[
4.61868,
0.35403,
3.00544
],
[
10.87775,
0.34636,
2.9204
],
[
4.64401,
6.53077,
2.88805
],
[
10.89955,
6.52172,
2.7999
],
[
4.57461,
0.17908,
7.59336
],
[
10.73986,
0.18513,
7.49388
],
[
4.59809,
6.41355,
7.39385
],
[
10.73588,
6.42915,
7.30516
],
[
4.56776,
2.8444,
2.90078
],
[
10.90533,
2.84158,
2.82546
],
[
4.64526,
9.03144,
2.89191
],
[
10.87457,
9.02975,
2.80821
],
[
4.56975,
2.68633,
7.59688
],
[
10.76031,
2.69863,
7.46652
],
[
4.57318,
8.89164,
7.32439
],
[
10.78231,
8.90609,
7.22238
],
[
5.89507,
1.5277,
1.12464
],
[
12.0591,
1.5315,
0.98028
],
[
5.893,
7.76787,
1.05519
],
[
12.09621,
7.78667,
0.9501
],
[
5.75998,
1.44227,
5.71887
],
[
12.02919,
1.39396,
5.68807
],
[
5.80134,
7.6204,
5.49374
],
[
12.03224,
7.58027,
5.43445
],
[
0.37024,
4.62983,
2.90388
],
[
6.52643,
4.66931,
2.87081
],
[
0.30913,
10.89589,
2.96579
],
[
6.51366,
10.91416,
2.84604
],
[
0.17068,
4.66476,
7.73781
],
[
6.43474,
4.55249,
7.36601
],
[
0.21868,
10.71659,
7.46775
],
[
6.44112,
10.73339,
7.28806
],
[
2.80096,
4.74005,
2.7685
],
[
9.0171,
4.66829,
2.84739
],
[
2.80487,
10.91111,
2.93697
],
[
9.01622,
10.90739,
2.8284
],
[
2.72749,
4.62386,
7.69166
],
[
8.90458,
4.56004,
7.34723
],
[
2.72897,
10.71894,
7.43812
],
[
8.928,
10.74278,
7.25275
],
[
3.40062,
1.52093,
1.09767
],
[
9.58346,
1.53385,
1.07964
],
[
3.39089,
7.76964,
1.06783
],
[
9.5996,
7.76501,
1.00116
],
[
3.24235,
1.44793,
5.81741
],
[
9.52415,
1.43375,
5.62995
],
[
3.29669,
7.57607,
5.55
],
[
9.52648,
7.62488,
5.41882
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__OPT__01_7"
] | null |
data/MD/4969/MD_2010617115600160743484969.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
|
PO_1000927608520764676900486
|
10009276085207646769004866922355473366198757906103593601568904216494436040013257291568109283971318741002972462454899215131528498847143640891495792918801176
| 2025-04-16T18:54:58
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -882.88327
|
[
[
0.083054,
-0.078571,
0.000226
],
[
0.00385,
-0.00274,
0.011936
],
[
0.003186,
0.001771,
-0.01064
],
[
0.005682,
-0.002023,
0.001226
],
[
0.003855,
0.001347,
-0.007958
],
[
-0.005804,
0.012514,
0.029265
],
[
-0.004966,
-0.00143,
0.003293
],
[
-0.005837,
0.002798,
0.001002
],
[
-0.004834,
0.0001,
0.007202
],
[
-0.002721,
0.007306,
0.009052
],
[
0.001517,
0.001632,
0.017981
],
[
0.004579,
0.000086,
0.008061
],
[
0.00319,
0.001233,
0.007179
],
[
-0.003098,
-0.002453,
-0.018603
],
[
-0.003075,
0.000591,
-0.009897
],
[
-0.003568,
-0.002457,
0.002755
],
[
-0.007173,
-0.002387,
-0.001249
],
[
0.003807,
-0.002844,
0.021324
],
[
0.003248,
0.002756,
-0.001561
],
[
0.002571,
0.000775,
-0.008575
],
[
0.005004,
0.001532,
-0.003836
],
[
-0.000183,
-0.005172,
-0.02482
],
[
-0.005385,
0.000949,
0.012366
],
[
-0.006743,
0.00818,
-0.006715
],
[
-0.005952,
-0.000477,
0.004264
],
[
0.007309,
-0.003679,
-0.016451
],
[
0.001963,
0.001327,
0.003312
],
[
0.002979,
0.006217,
-0.005183
],
[
0.003489,
0.000586,
0.003281
],
[
-0.003192,
-0.002295,
0.009326
],
[
-0.005043,
0.000615,
-0.006131
],
[
-0.006406,
0.000587,
0.004789
],
[
-0.003027,
0.000585,
0.001951
],
[
0.009294,
-0.023789,
-0.016119
],
[
-0.003492,
0.001698,
0.001198
],
[
0.009195,
0.006724,
0.009399
],
[
0.003043,
0.003489,
0.003833
],
[
-0.013441,
0.018771,
-0.0398
],
[
-0.000742,
-0.003724,
0.009478
],
[
-0.006456,
0.00424,
-0.005437
],
[
-0.004516,
0.002174,
0.010772
],
[
-0.013864,
0.007312,
-0.01155
],
[
0.003354,
0.001902,
-0.004154
],
[
0.005238,
-0.000896,
-0.025865
],
[
0.002045,
0.002021,
-0.010386
],
[
0.023623,
-0.002475,
0.027194
],
[
-0.01535,
0.000368,
-0.002091
],
[
-0.003033,
-0.001759,
0.007387
],
[
-0.008363,
-0.004138,
-0.000246
],
[
0.016725,
-0.004615,
0.018185
],
[
0.005851,
0.002262,
0.000066
],
[
0.001366,
-0.001044,
-0.01474
],
[
0.007254,
0.001132,
-0.003386
],
[
-0.005309,
0.012097,
-0.006284
],
[
-0.009776,
-0.00066,
0.009658
],
[
-0.007537,
0.002693,
0.001301
],
[
-0.006612,
-0.002461,
0.003831
],
[
0.005514,
-0.002132,
0.017764
],
[
0.00033,
0.002065,
0.000514
],
[
-0.001283,
-0.002702,
-0.003424
],
[
0.003552,
0.000766,
-0.004148
],
[
0.006068,
0.003025,
-0.032707
],
[
-0.008122,
0.003798,
0.013137
],
[
-0.004196,
0.007612,
-0.00615
],
[
-0.00366,
0.000105,
0.003931
],
[
0.004726,
0.002642,
-0.00975
],
[
-0.000193,
0.001483,
0.002202
],
[
-0.00368,
0.001744,
-0.000603
],
[
-0.004579,
0.002088,
0.007997
],
[
-0.001512,
-0.002197,
0.009061
],
[
-0.004571,
0.002013,
-0.004951
],
[
-0.008742,
-0.002467,
0.001178
],
[
0.006568,
-0.002069,
-0.000686
],
[
0.010591,
-0.004183,
-0.012022
],
[
-0.000309,
-0.000138,
0.004749
],
[
0.003507,
0.002629,
-0.003821
],
[
0.007186,
0.0018,
0.000226
],
[
-0.000593,
0.000631,
0.006744
],
[
-0.011296,
-0.000837,
-0.001844
],
[
-0.006602,
0.000218,
0.008052
],
[
-0.005501,
0.000301,
0.004256
],
[
0.00412,
-0.004425,
-0.015832
],
[
0.004682,
0.001002,
0.004551
],
[
0.003594,
0.000835,
-0.001344
],
[
0.005717,
-0.009064,
0.006013
],
[
-0.00488,
-0.001064,
0.004663
],
[
-0.012235,
0.007319,
-0.002104
],
[
-0.00572,
0.002454,
0.006261
],
[
-0.006191,
0.008745,
-0.00315
],
[
-0.005083,
0.003608,
0.009057
],
[
-0.005586,
0.005754,
-0.00185
],
[
0.005248,
0.006331,
-0.005662
],
[
0.004485,
0.002398,
-0.004886
],
[
-0.000895,
-0.01651,
-0.019827
],
[
-0.003042,
0.002965,
0.017739
],
[
-0.004673,
0.002803,
-0.00403
],
[
-0.005125,
-0.002375,
0.00478
],
[
0.001831,
-0.010981,
0.02728
],
[
-0.000974,
-0.000576,
0.003453
],
[
0.001668,
0.004445,
-0.010517
],
[
0.002636,
-0.001371,
-0.001659
],
[
-0.002425,
-0.008146,
-0.018478
],
[
-0.000588,
0.005428,
0.007558
],
[
-0.007405,
0.004939,
-0.002644
],
[
-0.003889,
0.000543,
0.004083
],
[
0.001155,
-0.001856,
-0.010307
],
[
0.003878,
0.002857,
0.000319
],
[
0.002741,
0.00673,
-0.004494
],
[
0.005082,
0.003287,
0.000707
],
[
0.000317,
-0.003779,
0.007161
],
[
-0.004943,
-0.000583,
-0.00443
],
[
-0.00262,
0.00649,
0.001645
],
[
-0.004856,
-0.002684,
0.005826
]
] |
[] | null | null | null | null | null | null | 0.11433
| 0.012216
| null |
CO_3665512398959922338572889
|
3665512398959922338572889607421097011435990830608696463132796516611257136436361171150493197254906361457112406328960960366121964088030652784319969613228474
|
13166451346288341353778355501238439303703227014298389524699269902082545569380192999788904320708217067181470027203585249713649898220705027350456188371636910
|
[
[
12.467970129,
0.009520618,
-0.239997103
],
[
0.009520618,
12.467970129,
-0.239997103
],
[
-0.159943575,
-0.159943575,
9.72557963
]
] |
[
[
2.8153,
3.24813,
4.74853
],
[
1.5615,
1.61865,
1.71628
],
[
7.82,
1.60391,
1.70067
],
[
1.55415,
7.86187,
1.63365
],
[
7.79,
7.83465,
1.55037
],
[
1.3427,
1.25033,
7.05665
],
[
7.61876,
1.34075,
6.68417
],
[
1.39009,
7.56315,
6.7455
],
[
7.62528,
7.57332,
6.51044
],
[
4.77592,
4.77822,
2.45326
],
[
10.92967,
4.74292,
2.47871
],
[
4.69922,
10.96773,
2.57217
],
[
10.93295,
10.97456,
2.46635
],
[
4.50199,
4.4723,
7.76207
],
[
10.72957,
4.48189,
7.61694
],
[
4.5266,
10.68571,
7.53143
],
[
10.7663,
10.71778,
7.45682
],
[
1.55255,
4.7416,
2.05061
],
[
7.83761,
4.7162,
2.02245
],
[
1.57764,
10.96777,
2.18941
],
[
7.80111,
10.97495,
2.05268
],
[
1.3776,
4.48318,
7.45201
],
[
7.62327,
4.45862,
7.04676
],
[
1.41807,
10.65241,
7.22883
],
[
7.62608,
10.70551,
6.94385
],
[
4.67229,
1.61513,
2.23455
],
[
10.93517,
1.60853,
2.11909
],
[
4.68656,
7.86489,
2.01922
],
[
10.9277,
7.85774,
2.00081
],
[
4.50142,
1.36292,
7.25781
],
[
10.72824,
1.35004,
7.2522
],
[
4.52658,
7.56137,
7.09049
],
[
10.74051,
7.57634,
6.97656
],
[
1.62735,
1.7944,
3.3289
],
[
7.86365,
1.67403,
3.28621
],
[
1.60709,
7.8035,
3.21927
],
[
7.77113,
7.80135,
3.1377
],
[
1.41753,
1.26256,
8.64853
],
[
7.6079,
1.37321,
8.27212
],
[
1.4168,
7.60979,
8.33411
],
[
7.65497,
7.60233,
8.09781
],
[
4.76898,
4.69825,
0.86316
],
[
10.88289,
4.71594,
0.88985
],
[
4.67152,
10.96729,
0.98482
],
[
10.90696,
10.93721,
0.87877
],
[
4.31607,
4.39574,
6.15133
],
[
10.79961,
4.4079,
6.03252
],
[
4.44902,
10.6662,
5.94534
],
[
10.8025,
10.76044,
5.87011
],
[
1.52741,
5.98986,
1.15678
],
[
7.78169,
5.96295,
1.10772
],
[
1.56042,
12.20558,
1.25989
],
[
7.75742,
12.2048,
1.10575
],
[
1.42337,
5.63981,
6.41483
],
[
7.6348,
5.69294,
6.11136
],
[
1.45424,
11.91555,
6.31206
],
[
7.61647,
11.95084,
6.01276
],
[
1.55765,
3.4711,
1.17071
],
[
7.85443,
3.44564,
1.14327
],
[
1.56798,
9.71889,
1.26937
],
[
7.79902,
9.70641,
1.16599
],
[
1.35985,
3.18918,
6.55621
],
[
7.60962,
3.18408,
6.16192
],
[
1.37101,
9.41365,
6.29559
],
[
7.5833,
9.43474,
6.05415
],
[
4.67179,
0.40226,
3.19566
],
[
10.97632,
0.3901,
3.0769
],
[
4.7183,
6.59295,
2.92326
],
[
10.99134,
6.59885,
2.90996
],
[
4.44948,
0.1024,
8.14136
],
[
10.73026,
0.106,
8.17583
],
[
4.53871,
6.34843,
8.05533
],
[
10.70742,
6.36126,
7.93844
],
[
4.59458,
2.89854,
3.14768
],
[
10.94977,
2.89627,
2.98681
],
[
4.69811,
9.09446,
2.96183
],
[
10.92774,
9.11052,
2.91599
],
[
4.52841,
2.60119,
8.18688
],
[
10.7582,
2.62507,
8.12458
],
[
4.58147,
8.837,
7.96648
],
[
10.77241,
8.85533,
7.85069
],
[
5.93153,
1.66531,
1.35204
],
[
12.15536,
1.60124,
1.16376
],
[
5.92941,
7.86323,
1.09476
],
[
12.14673,
7.88268,
1.04248
],
[
5.71615,
1.35617,
6.29932
],
[
11.99829,
1.31039,
6.34368
],
[
5.74357,
7.51541,
6.1296
],
[
12.00264,
7.50738,
6.07116
],
[
0.37634,
4.70027,
3.0644
],
[
6.58284,
4.6826,
2.95017
],
[
0.33959,
10.96176,
3.12128
],
[
6.56173,
10.9885,
2.99099
],
[
0.13115,
4.5253,
8.347
],
[
6.38355,
4.47873,
7.97394
],
[
0.17076,
10.70309,
8.14244
],
[
6.39306,
10.74992,
7.88709
],
[
2.83421,
4.7483,
2.96416
],
[
9.08356,
4.76406,
2.94541
],
[
2.84859,
10.9807,
3.07802
],
[
9.07685,
11.01761,
2.93582
],
[
2.65233,
4.48632,
8.32513
],
[
8.87043,
4.46412,
7.96939
],
[
2.69022,
10.63024,
8.10591
],
[
8.89231,
10.70228,
7.83378
],
[
3.43504,
1.59135,
1.30502
],
[
9.66207,
1.55584,
1.23683
],
[
3.4146,
7.8452,
1.14288
],
[
9.64787,
7.82736,
1.12681
],
[
3.21561,
1.44382,
6.34809
],
[
9.49717,
1.34235,
6.31329
],
[
3.23547,
7.53798,
6.22719
],
[
9.48973,
7.57873,
6.05843
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__GGA__01_79"
] | null |
data/MD/1421/MD_1040607337993760397811421.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 5 \nSPRING = -5\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "10406073379937603978114214080171658644510110801266951882396554292396898630163354552704443323852508559226232183186155783569575144770873705660185217086585719", "id": "MD_1040607337993760397811421"}
|
PO_1001344611454579572031400
|
10013446114545795720314000800389123338580523857633273219360250915211510732645329841241277007278820315646905744569365341026922154464194577351123085453175980
| 2025-04-16T15:44:29
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -926.56799
|
[
[
0.481709,
0.784419,
0.310498
],
[
0.006055,
-0.019432,
-0.003695
],
[
-0.001724,
-0.003524,
-0.001502
],
[
0.019242,
-0.008482,
0.009389
],
[
-0.038012,
0.003591,
-0.025176
],
[
0.001999,
0.000845,
-0.000595
],
[
-0.008454,
0.03073,
-0.007897
],
[
-0.028926,
-0.048731,
0.05939
],
[
-0.002581,
-0.004585,
-0.003007
],
[
0.003123,
-0.002238,
0.000309
],
[
-0.002462,
-0.002901,
-0.0017
],
[
-0.005483,
-0.002306,
0.013179
],
[
-0.003364,
-0.03443,
-0.003753
],
[
-0.00523,
-0.000771,
0.007068
],
[
-0.005119,
0.013355,
-0.008567
],
[
-0.027966,
-0.018334,
-0.007939
],
[
0.00333,
0.002083,
-0.005355
],
[
-0.004814,
-0.007307,
-0.000741
],
[
0.060221,
-0.033186,
-0.026657
],
[
-0.022258,
0.027779,
-0.030473
],
[
0.006195,
-0.016108,
-0.009583
],
[
0.00247,
0.005561,
-0.008772
],
[
-0.005117,
-0.006622,
0.000842
],
[
-0.030192,
0.025934,
0.019386
],
[
0.002263,
-0.007889,
-0.004945
],
[
0.001978,
0.008088,
-0.006444
],
[
-0.017943,
-0.008851,
0.00154
],
[
-0.004493,
-0.006096,
0.000111
],
[
0.034819,
-0.088066,
0.009533
],
[
-0.002587,
-0.00766,
0.000937
],
[
0.002069,
0.001584,
-0.002918
],
[
-0.001879,
-0.025982,
-0.002758
],
[
-0.005429,
-0.000096,
-0.001161
],
[
-0.002382,
-0.012425,
-0.003259
],
[
-0.008699,
-0.009793,
0.008983
],
[
0.005182,
0.00581,
-0.001236
],
[
-0.106103,
0.003527,
-0.039436
],
[
0.002374,
-0.000823,
-0.01474
],
[
0.001991,
-0.009898,
-0.002055
],
[
-0.002271,
0.041643,
0.092417
],
[
0.004448,
-0.007953,
-0.005116
],
[
0.000523,
0.005286,
-0.005993
],
[
-0.023485,
-0.012211,
-0.003896
],
[
0.000062,
-0.003408,
0.003512
],
[
0.013997,
-0.08568,
0.074536
],
[
-0.012334,
-0.01786,
-0.026385
],
[
0.002762,
-0.001135,
-0.005389
],
[
-0.012637,
-0.013929,
0.013241
],
[
-0.004323,
-0.00827,
-0.007467
],
[
-0.004877,
-0.007362,
0.001982
],
[
0.004455,
-0.019044,
0.006338
],
[
-0.003146,
0.017518,
-0.011981
],
[
-0.056719,
-0.056472,
0.026148
],
[
-0.004141,
0.00403,
-0.024909
],
[
-0.002049,
-0.005757,
-0.002006
],
[
-0.024452,
-0.028387,
0.015221
],
[
0.003469,
0.000502,
-0.002676
],
[
0.004171,
-0.005807,
-0.005852
],
[
-0.010255,
-0.003504,
-0.009104
],
[
-0.002732,
-0.010138,
0.005711
],
[
0.003711,
-0.033629,
-0.013146
],
[
-0.01099,
-0.009314,
-0.011644
],
[
-0.01278,
-0.006285,
0.009016
],
[
-0.012601,
-0.011188,
-0.007927
],
[
0.003642,
0.005411,
0.000145
],
[
-0.004163,
-0.009797,
-0.004051
],
[
0.187059,
-0.096907,
0.022576
],
[
-0.05189,
0.056856,
-0.004118
],
[
0.006626,
-0.026878,
0.015894
],
[
0.003257,
0.008756,
-0.011361
],
[
-0.004751,
-0.002003,
-0.004565
],
[
-0.010925,
-0.00211,
-0.031103
],
[
0.003301,
-0.007454,
0.000907
],
[
-0.000906,
-0.002624,
-0.001345
],
[
0.061562,
-0.014903,
-0.040097
],
[
0.003648,
-0.000816,
0.008103
],
[
-0.00913,
-0.006461,
0.005436
],
[
-0.013932,
0.013755,
-0.019074
],
[
0.004753,
-0.021895,
0.006479
],
[
-0.026917,
0.003866,
0.018569
],
[
0.002347,
-0.001814,
-0.002639
],
[
0.000794,
-0.00428,
-0.001032
],
[
0.000535,
0.004184,
0.019763
],
[
-0.012113,
-0.011198,
-0.007007
],
[
0.006469,
-0.010986,
0.008695
],
[
-0.000388,
-0.005474,
-0.010727
],
[
-0.001523,
-0.001357,
-0.007239
],
[
-0.056678,
-0.009357,
-0.073132
],
[
-0.004382,
-0.003961,
0.001465
],
[
0.000605,
-0.008043,
0.00532
],
[
0.005888,
0.00011,
-0.001369
],
[
0.005052,
0.003005,
0.004965
],
[
0.030512,
-0.021302,
-0.0275
],
[
-0.013919,
-0.017489,
-0.001739
],
[
-0.0091,
0.014808,
0.000374
],
[
-0.140143,
0.049736,
-0.007645
],
[
0.009767,
0.00638,
0.002495
],
[
-0.00051,
-0.010108,
-0.002772
],
[
0.029641,
0.004597,
-0.013733
],
[
-0.019964,
-0.021217,
0.006817
],
[
0.02533,
-0.033361,
-0.00013
],
[
-0.015175,
-0.00426,
0.003557
],
[
-0.003654,
-0.007354,
-0.006472
],
[
-0.018771,
-0.046611,
-0.031873
],
[
-0.000175,
0.000007,
-0.003131
],
[
-0.00132,
-0.011469,
0.002423
],
[
-0.001981,
0.002724,
0.007677
],
[
-0.001489,
-0.010414,
-0.001413
],
[
-0.003027,
-0.015477,
-0.006516
],
[
-0.00391,
-0.000614,
0.002534
],
[
-0.053844,
0.036389,
-0.075705
],
[
-0.033796,
0.003971,
0.02609
],
[
0.004983,
0.002359,
-0.004317
],
[
-0.001558,
-0.005684,
-0.000899
],
[
-0.011133,
0.015616,
-0.018303
],
[
0.008595,
-0.009504,
-0.078317
],
[
-0.000909,
-0.01119,
0.004608
],
[
0.001743,
-0.000933,
-0.006594
],
[
-0.005647,
-0.00564,
0.009597
]
] |
[] | null | null | null | null | null | null | 0.971476
| 0.034885
| null |
CO_5577667359871635525755222
|
5577667359871635525755222832985866508631945414974751851067124645189589576213518078420302075991764669838417848368638294541129537028353169256849813335676647
|
12779484701488787762548684902781354515098344812907169529818405946407444273066385897064148653872241222894438259948704957002432875898990982277125375316264740
|
[
[
11.932674288,
-0.001765777,
0.000037029
],
[
-0.002355522,
15.972501602,
0.000049418
],
[
0.000020253,
0.000025808,
7.199845106
]
] |
[
[
1.66729,
2.55644,
3.24506
],
[
2.95288,
12.00578,
0.00278
],
[
8.945,
12.03572,
3.64005
],
[
8.79457,
3.9241,
7.04488
],
[
6.05752,
0.04315,
5.55662
],
[
5.94372,
7.88378,
1.79194
],
[
11.93112,
7.91913,
5.41624
],
[
1.30724,
1.81047,
6.25562
],
[
1.3025,
9.85556,
2.5639
],
[
7.26243,
9.85296,
6.15989
],
[
7.27919,
1.85864,
2.56555
],
[
10.65537,
14.10305,
6.21313
],
[
10.53367,
6.17432,
2.55161
],
[
4.58195,
6.03722,
6.09609
],
[
4.70411,
13.95639,
2.55011
],
[
4.33848,
2.04263,
0.77462
],
[
4.29299,
10.06122,
4.36659
],
[
10.26276,
10.08195,
0.76532
],
[
10.17139,
2.10822,
4.36328
],
[
1.64425,
5.87628,
0.77971
],
[
1.66324,
13.82887,
4.31696
],
[
7.65332,
13.86251,
0.77984
],
[
7.5801,
5.86428,
4.34482
],
[
11.93009,
4.64292,
5.32797
],
[
11.92727,
12.59643,
1.76628
],
[
5.97235,
12.5895,
5.36332
],
[
5.93187,
4.59362,
1.72617
],
[
11.92274,
11.30454,
5.36492
],
[
11.63874,
3.45914,
1.54365
],
[
5.86358,
3.32444,
5.30349
],
[
5.99616,
11.27049,
1.76637
],
[
2.94828,
15.28045,
7.19196
],
[
2.95036,
7.33267,
3.56466
],
[
8.90711,
7.33591,
7.16916
],
[
8.94226,
15.32974,
3.61285
],
[
2.98221,
8.61673,
7.17462
],
[
3.22625,
0.41774,
3.69836
],
[
9.01825,
0.63317,
0.02608
],
[
8.91283,
8.65412,
3.57241
],
[
1.22707,
3.71046,
5.17032
],
[
1.23073,
11.655,
1.6029
],
[
7.22121,
11.66176,
5.29377
],
[
7.20607,
3.69545,
1.5926
],
[
10.69295,
12.24871,
5.23815
],
[
10.46415,
4.42367,
1.35193
],
[
4.65146,
4.27288,
5.24561
],
[
4.75061,
12.19392,
1.57586
],
[
4.22019,
0.20878,
7.03636
],
[
4.2028,
8.25386,
3.39035
],
[
10.15091,
8.2455,
6.96235
],
[
10.12729,
0.34656,
3.5418
],
[
1.73228,
7.69202,
7.04039
],
[
1.91829,
15.57247,
3.52104
],
[
7.75409,
15.69387,
7.09335
],
[
7.671,
7.72181,
3.45462
],
[
2.92167,
1.4153,
4.8547
],
[
2.77797,
9.53212,
1.20774
],
[
8.71827,
9.58708,
4.79145
],
[
8.8095,
1.54139,
1.26011
],
[
9.16694,
14.38498,
4.83332
],
[
9.05105,
6.58508,
1.30401
],
[
3.15947,
6.51111,
4.85454
],
[
3.19053,
14.32602,
1.19261
],
[
5.71826,
2.39132,
6.54875
],
[
5.77621,
10.38479,
3.01162
],
[
11.72463,
10.38295,
6.59588
],
[
11.39659,
2.66699,
2.86088
],
[
0.2315,
5.56127,
6.56338
],
[
0.24029,
13.44477,
3.03363
],
[
6.18488,
13.60522,
6.51559
],
[
6.14828,
5.54808,
2.93853
],
[
2.94052,
2.58192,
0.05401
],
[
3.0006,
10.64852,
3.54121
],
[
8.96488,
10.64556,
7.14093
],
[
8.82273,
2.70772,
3.64478
],
[
8.93964,
13.28264,
7.14772
],
[
8.91355,
5.31896,
3.55229
],
[
2.93915,
5.27354,
7.18339
],
[
2.98024,
13.21088,
3.55834
],
[
6.04822,
1.26306,
1.65294
],
[
5.9654,
9.27835,
5.33215
],
[
0.00638,
9.27571,
1.73606
],
[
0.14521,
1.39314,
5.14097
],
[
11.84608,
6.69421,
1.71672
],
[
11.92167,
14.64134,
5.33219
],
[
5.93758,
14.62895,
1.70425
],
[
5.89524,
6.64209,
5.31776
],
[
0.00407,
2.46015,
0.42472
],
[
0.15165,
10.35296,
4.16096
],
[
6.15656,
10.30079,
0.57965
],
[
6.04592,
2.35201,
4.12044
],
[
11.74596,
13.45274,
0.50761
],
[
11.7054,
5.62946,
4.15823
],
[
5.75384,
5.5529,
0.51845
],
[
5.86274,
13.36809,
4.04744
],
[
3.41167,
1.29063,
2.42562
],
[
3.14976,
9.57502,
5.9752
],
[
9.09634,
9.57941,
2.35683
],
[
9.12978,
1.62402,
6.02774
],
[
2.73752,
6.4379,
2.34056
],
[
2.73639,
14.32161,
5.98559
],
[
8.77172,
14.36435,
2.41219
],
[
8.72178,
6.28809,
6.0451
],
[
1.71129,
0.23807,
0.12357
],
[
1.6897,
8.24462,
3.73461
],
[
7.63034,
8.22404,
0.05297
],
[
7.6319,
0.20538,
3.74817
],
[
10.25724,
15.696,
0.04866
],
[
10.18391,
7.76362,
3.74709
],
[
4.24169,
7.70935,
0.0984
],
[
4.45867,
15.5036,
3.90139
],
[
4.7062,
3.6601,
1.84211
],
[
4.69781,
11.71521,
5.55883
],
[
10.64997,
11.70909,
1.94506
],
[
10.64399,
3.76116,
5.47939
],
[
1.0358,
4.26262,
1.79986
],
[
1.27062,
12.18536,
5.49016
],
[
7.26007,
12.17142,
1.88768
],
[
7.15553,
4.20125,
5.42035
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__CaV2P2O10__NEB__05_7"
] | null |
data/MD/6544/MD_1253906054006060286616544.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 7 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "12539060540060602866165449464191887647883537819830917687780708982539735062502292221350658152149251697329648344124183031165893925521657746095666222325289623", "id": "MD_1253906054006060286616544"}
|
PO_1001666374678492952828316
|
10016663746784929528283166769608435659934814211100120712413182558144040533596260417705077669353426710064812425437974668903269842293710696068548120647693177
| 2025-04-16T20:34:36
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -1,314.184897
|
[
[
-0.006793,
0.020003,
-0.010402
],
[
-0.015404,
-0.012866,
0.009429
],
[
0.02294,
0.015081,
-0.010223
],
[
0.010557,
0.018193,
-0.009699
],
[
-0.007109,
-0.01449,
0.008933
],
[
0.026047,
-0.001534,
-0.008165
],
[
-0.016552,
0.001424,
0.011168
],
[
-0.076679,
0.000236,
0.05737
],
[
0.069855,
-0.001473,
-0.057697
],
[
0.008434,
-0.001344,
-0.003435
],
[
-0.007741,
0.001099,
0.004969
],
[
-0.009766,
-0.026627,
0.00031
],
[
0.016919,
0.037745,
-0.002778
],
[
-0.01661,
0.001948,
-0.003719
],
[
0.021138,
-0.002159,
-0.001266
],
[
0.023728,
-0.036344,
-0.016699
],
[
-0.029208,
0.029396,
0.019308
],
[
-0.006918,
-0.047181,
0.024947
],
[
0.003718,
0.042817,
-0.012242
],
[
0.00189,
0.015975,
0.003995
],
[
-0.001892,
-0.016034,
-0.006056
],
[
0.004181,
0.00682,
-0.008868
],
[
0.002061,
0.008907,
0.000702
],
[
-0.005375,
-0.030891,
-0.03801
],
[
0.006733,
0.037893,
0.009988
],
[
-0.005565,
0.029212,
-0.011573
],
[
0.003204,
-0.031054,
0.016144
],
[
-0.008385,
0.006376,
0.003652
],
[
0.009639,
-0.008123,
-0.0083
],
[
-0.004595,
0.008966,
-0.004607
],
[
0.00593,
-0.008611,
0.00128
],
[
-0.170618,
0.077045,
0.125792
],
[
0.047366,
0.089589,
0.072731
],
[
0.000547,
0.005273,
-0.004234
],
[
0.003874,
-0.015556,
-0.005442
],
[
-0.003757,
0.016057,
0.005485
],
[
-0.000518,
0.001218,
0.005155
],
[
0.009181,
-0.02107,
-0.016178
],
[
-0.008297,
0.020271,
0.013422
],
[
-0.020457,
0.007914,
-0.024856
],
[
0.018946,
0.000526,
0.045142
],
[
0.021192,
-0.009969,
-0.021724
],
[
-0.019751,
0.01228,
0.028347
],
[
0.000672,
-0.00866,
-0.011474
],
[
0.00255,
0.008811,
0.010139
],
[
-0.019704,
0.046107,
0.041657
],
[
0.021347,
-0.042103,
-0.032222
],
[
0.010947,
0.00572,
0.004594
],
[
0.005325,
0.001832,
-0.036106
],
[
0.030354,
0.009783,
-0.005927
],
[
-0.024622,
-0.00464,
0.007554
],
[
-0.002041,
-0.021552,
0.039586
],
[
0.014757,
-0.020853,
-0.005458
],
[
-0.00595,
0.010358,
-0.001203
],
[
0.001817,
-0.010453,
-0.004033
],
[
0.012034,
0.006131,
-0.001686
],
[
-0.025363,
-0.017597,
-0.021743
],
[
-0.013787,
0.036597,
0.016585
],
[
0.024876,
-0.026655,
-0.010834
],
[
-0.002623,
0.017012,
-0.0185
],
[
-0.006807,
-0.02601,
0.023518
],
[
0.001963,
-0.006709,
-0.005998
],
[
0.013216,
0.018612,
0.008056
],
[
0.03738,
-0.171162,
-0.046255
],
[
-0.058108,
0.117939,
0.024956
],
[
-0.003778,
-0.008573,
0.004867
],
[
0.00394,
0.009499,
-0.003609
],
[
-0.007394,
-0.000129,
-0.004355
],
[
0.001726,
-0.003134,
0.00121
],
[
0.008883,
0.00851,
-0.003935
],
[
-0.004441,
-0.005686,
0.001456
],
[
-0.017901,
-0.00591,
-0.032635
],
[
0.007967,
-0.010621,
0.055237
],
[
0.01667,
0.01682,
-0.020352
],
[
-0.031085,
-0.021147,
0.021051
],
[
-0.004181,
0.044586,
-0.000242
],
[
0.00896,
-0.0485,
0.003533
],
[
-0.020885,
0.026404,
-0.002953
],
[
0.016582,
-0.031519,
0.001952
],
[
-0.036945,
-0.000134,
0.006497
],
[
0.017477,
-0.000296,
-0.010251
],
[
0.012267,
0.01619,
-0.002086
],
[
-0.008758,
-0.017047,
0.002592
],
[
-0.007581,
-0.000119,
-0.004587
],
[
0.002513,
0.001445,
0.009459
],
[
-0.008644,
-0.014444,
-0.005228
],
[
0.012395,
0.014664,
0.003454
],
[
-0.020224,
0.004778,
-0.030258
],
[
0.033349,
-0.002477,
0.043884
],
[
0.006828,
-0.002641,
-0.017817
],
[
-0.011365,
0.000645,
0.017793
],
[
-0.014388,
-0.019118,
-0.008576
],
[
0.021661,
0.02178,
0.017562
],
[
-0.043069,
0.012251,
0.024664
],
[
0.040709,
-0.007175,
-0.020745
],
[
0.030164,
-0.063393,
-0.05459
],
[
-0.024212,
0.089149,
0.038646
],
[
-0.007408,
0.00536,
-0.018106
],
[
0.00719,
-0.00663,
0.016896
],
[
-0.009247,
-0.00148,
-0.003848
],
[
0.009861,
-0.000797,
0.003243
],
[
0.004058,
-0.007871,
0.008917
],
[
0.001562,
0.009805,
-0.011182
],
[
-0.019326,
0.030324,
-0.01296
],
[
0.016393,
-0.03467,
0.011221
],
[
0.02372,
0.003405,
-0.006109
],
[
-0.031179,
-0.013416,
-0.001324
],
[
0.001742,
-0.005962,
0.008414
],
[
0.000682,
0.006472,
-0.003766
],
[
-0.00443,
0.0108,
0.020528
],
[
0.005177,
-0.016329,
-0.027074
],
[
-0.021063,
-0.147693,
-0.300204
],
[
0.083567,
-0.056115,
0.171084
],
[
0.000251,
0.007087,
-0.007108
],
[
0.001894,
-0.001471,
0.013308
],
[
-0.005664,
-0.007557,
-0.007819
],
[
0.003496,
0.001559,
-0.000071
],
[
0.006791,
0.003883,
0.014517
],
[
-0.002349,
-0.002492,
-0.012705
],
[
-0.040822,
0.008166,
-0.011685
],
[
0.047465,
-0.010188,
0.018323
],
[
0.013449,
0.011027,
0.000943
],
[
-0.009759,
-0.012487,
-0.006874
],
[
0.017685,
0.009285,
0.025669
],
[
-0.017638,
-0.00417,
-0.022211
],
[
-0.012635,
0.000185,
0.000133
],
[
0.015528,
-0.000854,
-0.008988
],
[
0.053658,
0.05232,
0.0114
],
[
-0.092607,
-0.074016,
-0.014234
],
[
0.013708,
0.005557,
0.00918
],
[
-0.01105,
0.00247,
-0.002313
],
[
0.011548,
0.003934,
0.002335
],
[
-0.004833,
-0.000751,
-0.028972
],
[
0.001864,
0.016506,
0.005167
],
[
0.005643,
-0.014764,
-0.004231
],
[
0.040378,
0.033487,
0.032904
],
[
-0.039352,
-0.039328,
-0.027073
],
[
-0.009754,
0.008067,
0.00084
],
[
0.00537,
-0.011591,
-0.007357
],
[
-0.013445,
0.020577,
-0.014001
],
[
0.017877,
-0.022947,
0.011699
],
[
0.014689,
-0.001751,
-0.012339
],
[
-0.007636,
0.003046,
0.003774
],
[
0.025177,
0.001012,
0.038677
],
[
-0.000188,
0.029885,
-0.087788
],
[
0.035252,
-0.012427,
0.001713
],
[
-0.032178,
0.011054,
0.012411
],
[
0.055487,
-0.041581,
0.0078
],
[
-0.046796,
0.031367,
-0.008019
],
[
-0.010358,
0.008208,
0.010368
],
[
0.012235,
-0.008095,
-0.005813
],
[
0.058953,
-0.034468,
0.054929
],
[
-0.053061,
0.050067,
-0.043932
],
[
-0.022258,
0.025856,
-0.000165
],
[
0.010432,
-0.016737,
-0.002225
],
[
0.011466,
-0.007649,
-0.009569
],
[
-0.009802,
0.01979,
0.013421
],
[
0.013906,
-0.006892,
-0.001076
],
[
-0.015501,
0.003354,
-0.006029
],
[
0.005496,
0.015997,
0.023356
],
[
-0.004804,
-0.018622,
-0.021032
],
[
0.00945,
0.011013,
-0.028019
],
[
0.003379,
0.014987,
0.055403
],
[
-0.000607,
-0.006847,
-0.011883
],
[
0.003091,
0.004751,
0.004742
],
[
0.021146,
0.015189,
0.012116
],
[
-0.021819,
-0.010824,
-0.01927
],
[
-0.03373,
0.046794,
0.026819
],
[
0.024759,
-0.042346,
-0.017278
],
[
0.01703,
0.025667,
0.003088
],
[
-0.015859,
-0.027708,
-0.002847
],
[
0.014395,
-0.004726,
-0.015166
],
[
-0.019486,
0.011343,
0.008831
],
[
-0.009354,
0.020559,
-0.003684
],
[
0.017534,
-0.020066,
0.003243
]
] |
[] | null | null | null | null | null | null | 0.33523
| 0.03588
| null |
CO_1025381306997052760997896
|
10253813069970527609978962513332373490302305392937596599792365746967874529203436524775282788396773743787860660633162264637572678206862538185600513469076135
|
4621405631201591105709540874589820133185976323015070696857620179069484801503560732635811366871004727541994796309867713978924866723811151884145844103277041
|
[
[
13.154066152,
0.167076344,
0.080952632
],
[
0.793976817,
13.771075473,
-0.222272263
],
[
1.640807377,
5.373324719,
11.929011979
]
] |
[
[
3.99251,
4.8613,
2.8663
],
[
9.32602,
5.32656,
1.67085
],
[
11.65354,
4.48785,
4.31475
],
[
3.20631,
12.21903,
1.45625
],
[
5.394,
11.19566,
4.23427
],
[
9.87283,
12.27401,
1.49589
],
[
11.88877,
11.31823,
4.27278
],
[
3.49116,
7.9792,
7.73734
],
[
5.95024,
7.04605,
10.10763
],
[
10.22037,
8.07503,
7.5839
],
[
12.38419,
7.11392,
10.33805
],
[
4.0525,
14.89496,
7.4411
],
[
6.18736,
13.89589,
10.16899
],
[
10.52884,
14.92376,
7.50802
],
[
12.86331,
14.03971,
10.18732
],
[
1.23487,
2.11878,
0.54745
],
[
6.55922,
7.52439,
5.36914
],
[
7.76492,
2.12438,
0.67105
],
[
13.18598,
7.69756,
5.32521
],
[
1.62318,
8.95013,
0.53026
],
[
6.97137,
14.47571,
5.15091
],
[
8.19643,
9.10173,
0.51693
],
[
13.56186,
14.49894,
5.24785
],
[
2.07949,
4.77702,
6.4798
],
[
7.38039,
10.2261,
11.32819
],
[
8.56233,
4.87357,
6.564
],
[
14.04089,
10.31743,
11.35477
],
[
2.40778,
11.69869,
6.50846
],
[
7.83011,
17.09764,
11.10218
],
[
8.97136,
11.7616,
6.48713
],
[
14.42089,
17.20144,
11.20681
],
[
4.52288,
1.97644,
1.17211
],
[
3.25253,
7.66686,
4.76799
],
[
11.13543,
2.45839,
1.41456
],
[
9.82321,
7.35359,
4.57598
],
[
4.97262,
9.29895,
1.23725
],
[
3.62517,
14.115,
4.44794
],
[
11.54238,
9.35566,
1.29206
],
[
10.20799,
14.23362,
4.47653
],
[
5.33703,
5.07824,
7.27147
],
[
4.10823,
9.94292,
10.57564
],
[
11.98347,
5.15933,
7.34289
],
[
10.62804,
10.03469,
10.57366
],
[
5.77422,
11.936,
7.22738
],
[
4.46486,
16.85135,
10.38862
],
[
12.33287,
12.04908,
7.2969
],
[
11.05771,
16.9159,
10.39985
],
[
6.4309,
6.80022,
2.12851
],
[
1.38701,
2.85501,
3.77753
],
[
12.95554,
6.86409,
2.12813
],
[
8.00361,
2.9551,
3.86314
],
[
6.83407,
13.44144,
1.95931
],
[
1.77409,
9.96557,
3.72106
],
[
13.30102,
13.71556,
2.02399
],
[
8.45189,
9.86804,
3.74337
],
[
7.21947,
9.44609,
8.07548
],
[
2.22823,
5.57402,
9.75972
],
[
13.68927,
9.54137,
8.10926
],
[
8.90923,
5.65655,
9.811
],
[
7.52476,
16.33585,
7.92054
],
[
2.71543,
12.45815,
9.69783
],
[
14.14985,
16.40508,
7.95857
],
[
9.24323,
12.55436,
9.73888
],
[
3.44486,
1.28158,
0.32591
],
[
4.36625,
8.35727,
5.57321
],
[
9.9039,
1.91703,
0.65923
],
[
11.054,
7.89298,
5.33539
],
[
3.74563,
8.82134,
0.44288
],
[
4.85304,
14.59781,
5.2395
],
[
10.32461,
8.8853,
0.46654
],
[
11.42519,
14.70637,
5.30053
],
[
4.121,
4.53656,
6.53372
],
[
5.32351,
10.47471,
11.32729
],
[
10.75694,
4.66172,
6.55109
],
[
11.85538,
10.53824,
11.36074
],
[
4.54105,
11.42403,
6.46134
],
[
5.69821,
17.35814,
11.15925
],
[
11.11566,
11.51807,
6.51787
],
[
12.27578,
17.44561,
11.17818
],
[
5.16009,
1.00348,
2.26368
],
[
2.65793,
8.62842,
3.64017
],
[
11.68353,
1.33565,
2.41204
],
[
9.28012,
8.47897,
3.57902
],
[
5.50325,
8.12498,
2.17384
],
[
3.0742,
15.27345,
3.51367
],
[
11.99713,
8.19504,
2.27403
],
[
9.75062,
15.39173,
3.49129
],
[
5.89568,
3.93767,
8.28051
],
[
3.55604,
11.08686,
9.56834
],
[
12.49661,
4.00366,
8.32542
],
[
10.10755,
11.18761,
9.59179
],
[
6.32237,
10.79447,
8.20571
],
[
3.92119,
17.99692,
9.41514
],
[
12.85747,
10.92329,
8.30383
],
[
10.53285,
18.04414,
9.39589
],
[
5.66471,
2.48973,
0.24849
],
[
2.10201,
7.23791,
5.72035
],
[
12.21379,
2.72839,
0.33431
],
[
8.74054,
7.08411,
5.65127
],
[
6.08779,
9.58237,
0.19344
],
[
2.51758,
13.82115,
5.49984
],
[
12.66844,
9.64375,
0.25828
],
[
9.08056,
13.94567,
5.50936
],
[
6.51277,
5.44889,
6.33869
],
[
2.93039,
9.57055,
11.50423
],
[
13.10715,
5.43715,
6.30499
],
[
9.50953,
9.7563,
11.6167
],
[
6.87626,
12.21133,
6.17144
],
[
3.36093,
16.57383,
11.44232
],
[
13.44844,
12.33066,
6.25846
],
[
9.94153,
16.6335,
11.43807
],
[
3.89917,
3.00427,
2.04222
],
[
3.79852,
6.5495,
3.97248
],
[
10.82826,
3.63394,
2.32081
],
[
10.13233,
6.17888,
3.66917
],
[
4.64625,
10.43253,
2.18701
],
[
3.95817,
12.97872,
3.50194
],
[
11.2315,
10.52265,
2.20761
],
[
10.52058,
13.06496,
3.5633
],
[
4.99217,
6.22737,
8.2168
],
[
4.4569,
8.7995,
9.62591
],
[
11.67658,
6.32215,
8.26728
],
[
10.93184,
8.87012,
9.65171
],
[
5.46499,
13.10357,
8.1418
],
[
4.77481,
15.68588,
9.47164
],
[
12.01081,
13.21944,
8.20355
],
[
11.37755,
15.74485,
9.49383
],
[
6.61293,
6.43939,
3.59438
],
[
1.15501,
3.1874,
2.31081
],
[
13.05012,
6.39999,
3.59957
],
[
7.90874,
3.42627,
2.3936
],
[
6.9083,
12.99362,
3.42809
],
[
1.70223,
10.41468,
2.25307
],
[
13.40931,
13.22362,
3.4795
],
[
8.3445,
10.36015,
2.28749
],
[
7.35643,
8.98734,
9.53857
],
[
2.09494,
6.02476,
8.2951
],
[
13.82441,
9.00938,
9.54612
],
[
8.77654,
6.18518,
8.37312
],
[
7.66215,
15.85424,
9.38615
],
[
2.57827,
12.93617,
8.23228
],
[
14.28609,
15.92962,
9.41943
],
[
9.10263,
13.03126,
8.2796
],
[
5.64292,
5.71233,
1.37265
],
[
2.19175,
3.9397,
4.50899
],
[
12.15739,
5.88515,
1.26627
],
[
8.80302,
3.9293,
4.72776
],
[
6.05734,
12.48595,
1.06041
],
[
2.54682,
10.92118,
4.62277
],
[
12.44947,
12.81073,
1.13259
],
[
9.29914,
10.77492,
4.63581
],
[
6.45976,
8.44307,
7.22763
],
[
2.98193,
6.58157,
10.60942
],
[
12.85086,
8.64986,
7.19723
],
[
9.74391,
6.55093,
10.72321
],
[
6.70983,
15.3679,
7.06967
],
[
3.52962,
13.42742,
10.54785
],
[
13.32868,
15.44772,
7.1046
],
[
10.06121,
13.5122,
10.59572
],
[
1.11469,
7.1757,
1.45786
],
[
6.68695,
2.47886,
4.44665
],
[
7.74513,
7.15782,
1.41413
],
[
13.22797,
2.66956,
4.59232
],
[
1.51087,
13.89995,
1.32259
],
[
7.08717,
9.51015,
4.35853
],
[
8.19306,
13.87647,
1.37527
],
[
13.56571,
9.70252,
4.38118
],
[
1.90058,
9.76643,
7.4342
],
[
7.54399,
5.26931,
10.40975
],
[
8.57394,
9.85114,
7.46283
],
[
14.0276,
5.33599,
10.45502
],
[
2.35674,
16.61151,
7.25499
],
[
7.88431,
12.17444,
10.3627
],
[
8.90038,
16.6861,
7.31508
],
[
14.49388,
12.27464,
10.38446
]
] |
[
true,
true,
true
] |
Ca15Mn16O112P32
|
Ca15Mn16O112P32
|
A112B32C16D15
|
[
"Ca",
"Mn",
"O",
"P"
] |
[
0.08571428571428572,
0.09142857142857143,
0.64,
0.18285714285714286
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 175
| 4
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__CaMP2O7__NEB__path1__01_30"
] | null |
data/MD/6690/MD_8758638425512301719076690.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 16*3 32*1 112*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nLCLIMB= TRUE\nIMAGES= 1 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8758638425512301719076690788617493428315510037884946008365327704995268768630787793857159608075718029197673155487499998645969788406575758821608899837777863", "id": "MD_8758638425512301719076690"}
|
PO_1001642226702871235273865
|
10016422267028712352738655547156208268417627803265369486003294332358858932396593860399941028015915186252347212113086737286132271502740211029400954031733368
| 2025-04-16T16:52:33
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -460.168983
|
[
[
0.038924,
0.00984,
-0.017566
],
[
-0.04505,
0.017627,
-0.017869
],
[
-0.003268,
-0.000842,
0.035737
],
[
0.006911,
-0.043709,
-0.018209
],
[
-0.003665,
-0.043217,
-0.018414
],
[
0.028819,
0.030833,
-0.013051
],
[
-0.036251,
0.031868,
-0.014291
],
[
0.002423,
0.005936,
0.046806
],
[
-0.00365,
-0.006648,
-0.016252
],
[
0.003098,
-0.004793,
-0.015814
],
[
0.004114,
-0.004301,
-0.051729
],
[
-0.003548,
-0.001404,
-0.016805
],
[
0.000498,
0.002701,
-0.019816
],
[
0.005184,
0.002601,
-0.012571
],
[
-0.002145,
0.000558,
-0.017135
],
[
0.002591,
0.005051,
-0.059685
],
[
0.002533,
0.006414,
-0.055398
],
[
-0.066876,
-0.031876,
-0.02668
],
[
-0.002479,
0.058082,
-0.010912
],
[
0.057909,
-0.029547,
-0.032771
],
[
-0.005748,
0.060206,
-0.03834
],
[
0.04739,
-0.026275,
-0.00755
],
[
-0.05297,
-0.022696,
-0.012509
],
[
0.047819,
-0.02951,
-0.03186
],
[
-0.051609,
-0.028447,
-0.035845
],
[
-0.002615,
0.074297,
-0.028355
],
[
-0.000056,
-0.005838,
-0.048332
],
[
0.001136,
-0.125911,
-0.197588
],
[
0.004216,
-0.007566,
-0.047243
],
[
0.003027,
0.003133,
-0.035533
],
[
-0.105867,
0.061869,
-0.204745
],
[
0.106718,
0.062838,
-0.208682
],
[
0.005023,
0.000341,
-0.03082
],
[
0.003134,
-0.000036,
-0.030848
],
[
0.000628,
0.005099,
-0.046163
],
[
-0.027306,
-0.024283,
-0.016599
],
[
0.031159,
-0.023269,
-0.015945
],
[
0.007878,
0.059537,
-0.003146
],
[
0.011296,
-0.012932,
-0.004892
],
[
0.000376,
0.028811,
-0.014006
],
[
-0.007473,
-0.00802,
-0.010997
],
[
0.00089,
0.015224,
-0.004375
],
[
-0.050207,
-0.031218,
0.007312
],
[
0.059217,
-0.027191,
0.001735
],
[
-0.02056,
-0.017125,
0.064976
],
[
-0.002803,
-0.00342,
-0.073476
],
[
0.015938,
-0.01629,
0.071057
],
[
-0.002149,
0.00264,
-0.056312
],
[
-0.001176,
0.020937,
0.066509
],
[
-0.000058,
0.02405,
0.068697
],
[
-0.025203,
-0.007683,
0.056402
],
[
0.020807,
-0.007582,
0.059829
],
[
-0.000381,
0.008979,
-0.020541
],
[
-0.021226,
-0.008432,
0.04784
],
[
-0.001491,
0.010125,
0.06687
],
[
0.018833,
-0.005094,
0.050772
],
[
-0.003938,
0.007806,
0.038327
],
[
0.004372,
-0.007321,
0.062744
],
[
-0.004665,
-0.005055,
0.066982
],
[
0.006856,
-0.006716,
0.032207
],
[
-0.01253,
-0.00557,
0.033358
],
[
0.002002,
0.022807,
0.047616
],
[
0.008106,
-0.00024,
0.021793
],
[
0.003067,
0.064353,
0.16796
],
[
-0.003554,
-0.001441,
0.019903
],
[
0.001955,
0.030527,
0.055396
],
[
0.061653,
-0.0366,
0.1734
],
[
-0.059199,
-0.03639,
0.168709
],
[
0.030167,
-0.01209,
0.056208
],
[
-0.02775,
-0.014717,
0.056753
],
[
0.000797,
-0.003797,
0.013777
]
] |
[
[
0.00018724527377649776,
0.000006241509125883258,
0.000018724527377649776
],
[
0.000006241509125883258,
0.0002122113102800308,
-0.000012483018251766517
],
[
0.000018724527377649776,
-0.000012483018251766517,
-0.0025090866686050695
]
] | false
| null | null | null | null | null | 0.242663
| 0.061797
| null |
CO_1175315581842918797342404
|
1175315581842918797342404840908376976846414010916445253487159985263645465203769225878121143106210103369008595846939225347988791013523920011424042465452816
|
8833215155628439106572974018962160746789839020094134721580154996396481025750163836177483081360957476430926938651683914319403010620885409338042962502386005
|
[
[
11.325541381,
-0.000157475,
-0.000595025
],
[
-5.662061792,
9.808889807,
0.000174769
],
[
-0.000583794,
-0.00011359,
11.208252449
]
] |
[
[
0.01526,
2.17287,
7.92994
],
[
7.53715,
2.17107,
7.92919
],
[
-1.88807,
5.44976,
7.97757
],
[
1.90049,
5.44152,
7.9302
],
[
5.64736,
5.43942,
7.92999
],
[
-3.77465,
8.73519,
7.92962
],
[
-0.00125,
8.73593,
7.93019
],
[
3.77487,
8.71749,
7.96287
],
[
1.88205,
1.08758,
2.39832
],
[
5.6693,
1.08614,
2.39853
],
[
9.43777,
1.09663,
2.34559
],
[
0.00303,
4.3591,
2.36325
],
[
3.77628,
4.36578,
2.39926
],
[
7.5489,
4.35763,
2.36228
],
[
-1.8874,
7.63152,
2.36309
],
[
1.88166,
7.62432,
2.34708
],
[
5.66827,
7.6244,
2.34601
],
[
-0.03784,
-0.02309,
4.9561
],
[
3.77534,
0.07492,
4.99423
],
[
7.59065,
-0.02497,
4.95615
],
[
-1.88525,
3.28403,
4.98517
],
[
1.95275,
3.23327,
4.99436
],
[
5.60059,
3.23122,
4.99457
],
[
-3.7629,
6.53151,
4.98452
],
[
-0.01425,
6.53284,
4.98468
],
[
3.77505,
6.58243,
4.95609
],
[
0.0187,
0.01243,
10.59081
],
[
3.77302,
0.05002,
10.56198
],
[
7.52954,
0.01045,
10.59042
],
[
-1.8874,
3.25385,
10.56707
],
[
1.92961,
3.24651,
10.56198
],
[
5.62303,
3.24461,
10.56179
],
[
-3.79099,
6.54735,
10.56717
],
[
0.01163,
6.54819,
10.56738
],
[
3.77379,
6.51494,
10.59078
],
[
1.82948,
1.05794,
5.77641
],
[
5.72203,
1.05578,
5.77541
],
[
9.43753,
1.09358,
5.80845
],
[
0.02316,
4.34835,
5.79755
],
[
3.77683,
4.4259,
5.77585
],
[
7.52939,
4.34629,
5.79807
],
[
-1.88878,
7.65536,
5.79775
],
[
1.88371,
7.62564,
5.80729
],
[
5.66493,
7.6261,
5.808
],
[
0.00077,
2.18758,
0.26747
],
[
3.7763,
2.18112,
0.35205
],
[
7.55326,
2.1854,
0.26657
],
[
-1.88802,
5.44964,
0.22387
],
[
1.88031,
5.44747,
0.26669
],
[
5.66855,
5.44608,
0.26662
],
[
-3.76877,
8.71509,
0.26852
],
[
-0.00627,
8.71564,
0.26744
],
[
3.77606,
8.71725,
0.24468
],
[
-0.01241,
-0.00811,
3.07127
],
[
3.77548,
-0.00891,
3.11119
],
[
7.56395,
-0.00923,
3.07088
],
[
-1.88601,
3.26975,
3.09789
],
[
1.88087,
3.27521,
3.11151
],
[
5.67177,
3.2736,
3.11118
],
[
-3.77491,
6.53884,
3.09798
],
[
0.00021,
6.53947,
3.09791
],
[
3.77509,
6.55306,
3.07116
],
[
-0.01271,
-0.00598,
8.71269
],
[
3.77338,
-0.30697,
8.78415
],
[
7.56081,
-0.00685,
8.71244
],
[
-1.88723,
3.24964,
8.68538
],
[
1.61971,
3.42552,
8.78402
],
[
5.93187,
3.42361,
8.7838
],
[
-3.79456,
6.5492,
8.68545
],
[
0.01664,
6.55038,
8.6854
],
[
3.77423,
6.55127,
8.71321
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__file2_11"
] | null |
data/MD/7503/MD_1067510680696902397837503.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 6 0 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1067510680696902397837503368821776977671126221940125833020830319865936452035609640727357447535093848786783313995628783677746111620087288078993621191800035", "id": "MD_1067510680696902397837503"}
|
PO_1001773579813420843232883
|
10017735798134208432328836306773043172045588789906007506114014812948257827327701799331508765341908686957452770619988575721235596052990806514014163198504250
| 2025-04-16T21:56:50
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.571987
|
[
[
0.002408,
0.002979,
0.002616
],
[
0.00388,
-0.002614,
-0.001528
],
[
0.009327,
-0.015697,
-0.000152
],
[
0.009065,
-0.009474,
-0.002277
],
[
-0.145122,
-0.061331,
-0.00211
],
[
-0.010873,
0.018985,
0.00471
],
[
-0.00755,
0.015849,
0.002537
],
[
-0.003613,
0.001511,
-0.002419
],
[
-0.003923,
0.002898,
0.03446
],
[
-0.002385,
0.001576,
0.00087
],
[
-0.001534,
0.003791,
-0.001012
],
[
0.007812,
-0.000667,
-0.001643
],
[
0.004754,
-0.005568,
-0.017119
],
[
0.002851,
-0.004673,
-0.004968
],
[
0.00551,
-0.001187,
-0.002898
],
[
-0.007578,
-0.000275,
0.016386
],
[
-0.007429,
0.009924,
-0.012244
],
[
-0.000373,
-0.001708,
-0.002364
],
[
0.000236,
0.001922,
-0.003808
],
[
0.011384,
-0.00261,
0.01407
],
[
0.005965,
-0.000472,
0.001726
],
[
0.003302,
0.000434,
0.0041
],
[
0.00442,
-0.000539,
-0.001412
],
[
-0.001374,
-0.000484,
0.0115
],
[
-0.005973,
0.002382,
-0.002287
],
[
-0.000993,
0.001365,
-0.006796
],
[
-0.000348,
0.004658,
-0.004996
],
[
0.013751,
-0.001199,
-0.015895
],
[
0.002091,
0.003724,
0.00762
],
[
0.002257,
-0.001056,
0.005983
],
[
0.002972,
-0.005574,
0.006832
],
[
-0.001589,
-0.000107,
-0.001007
],
[
-0.003296,
0.00096,
-0.009421
],
[
-0.003139,
0.003028,
0.008093
],
[
-0.003237,
0.003553,
0.00073
],
[
0.002448,
0.002142,
0.012414
],
[
0.009961,
0.000041,
0.000422
],
[
0.005831,
-0.00198,
-0.000708
],
[
0.004294,
0.000974,
-0.006803
],
[
-0.014106,
-0.009611,
-0.000478
],
[
-0.001136,
0.002884,
-0.035786
],
[
-0.003432,
0.008856,
0.009761
],
[
0.002698,
0.003534,
0.005287
],
[
0.003889,
0.009597,
-0.000008
],
[
0.004386,
-0.005548,
0.019358
],
[
0.006171,
-0.008672,
-0.007162
],
[
0.004407,
-0.003578,
-0.000462
],
[
-0.01191,
0.002,
0.010257
],
[
-0.005177,
0.011699,
-0.01208
],
[
-0.000346,
-0.004991,
0.000657
],
[
-0.000547,
0.002145,
-0.005229
],
[
0.036181,
0.004587,
-0.015103
],
[
-0.010048,
-0.005543,
-0.005212
],
[
0.000559,
0.002819,
0.008105
],
[
0.004582,
-0.000054,
0.001244
],
[
-0.008654,
-0.000981,
0.01415
],
[
-0.015483,
0.00223,
0.001152
],
[
-0.01202,
0.000705,
-0.006722
],
[
-0.012366,
0.003581,
-0.002307
],
[
0.00884,
0.001726,
-0.015448
],
[
0.006477,
-0.003383,
0.002554
],
[
0.007577,
-0.000571,
0.006756
],
[
0.011163,
-0.004399,
-0.001741
],
[
0.004313,
0.003021,
0.011219
],
[
0.000577,
0.001411,
-0.003977
],
[
0.006347,
0.000277,
-0.003461
],
[
0.007135,
0.003487,
-0.0028
],
[
0.006856,
-0.004883,
-0.017225
],
[
-0.001775,
-0.001066,
0.003194
],
[
-0.00444,
-0.001656,
0.005828
],
[
-0.002946,
-0.001887,
0.004092
],
[
0.008315,
-0.001329,
-0.000562
],
[
0.008498,
0.003217,
-0.00609
],
[
0.004719,
-0.000183,
0.012067
],
[
0.002466,
0.001568,
0.002093
],
[
0.00172,
0.001109,
0.00903
],
[
0.004631,
-0.001733,
-0.002679
],
[
0.002334,
0.002654,
-0.007832
],
[
0.000988,
-0.002383,
-0.004228
],
[
-0.007022,
-0.003061,
0.006529
],
[
-0.010178,
0.00223,
-0.004844
],
[
-0.010114,
0.00271,
0.009227
],
[
-0.010001,
0.005766,
-0.000031
],
[
0.010003,
-0.000213,
-0.000971
],
[
0.008311,
0.000748,
0.001021
],
[
0.010787,
-0.003697,
-0.000153
],
[
0.00924,
-0.001221,
-0.003424
],
[
-0.006731,
0.010277,
0.001081
],
[
-0.0052,
0.012468,
-0.008074
],
[
-0.006804,
0.011322,
0.010733
],
[
-0.002214,
0.008831,
0.002715
],
[
0.006647,
-0.009218,
0.002043
],
[
0.007726,
0.004801,
-0.004707
],
[
0.004102,
-0.004614,
-0.001445
],
[
0.004096,
-0.006083,
-0.00618
],
[
-0.010238,
-0.006639,
0.005531
],
[
-0.005714,
-0.008421,
0.002542
],
[
0.000067,
-0.006609,
-0.005809
],
[
0.000681,
-0.008404,
-0.002072
],
[
0.009651,
-0.001125,
-0.016226
],
[
0.013683,
0.002608,
0.004017
],
[
0.00114,
0.00548,
0.006761
],
[
0.005225,
0.006211,
0.003149
],
[
-0.002296,
0.005211,
0.014451
],
[
-0.001704,
0.008007,
-0.004038
],
[
-0.001308,
0.010506,
-0.005166
],
[
0.000346,
0.012829,
-0.004399
],
[
0.010323,
-0.004066,
-0.018894
],
[
0.005287,
-0.003403,
0.001663
],
[
0.004075,
-0.00758,
0.007172
],
[
0.004389,
-0.005853,
0.001654
],
[
-0.000722,
-0.004408,
0.004215
],
[
-0.005832,
-0.003429,
-0.005997
],
[
-0.000552,
-0.007122,
0.00977
],
[
-0.001639,
-0.005211,
-0.000632
],
[
0.005287,
-0.003423,
0.00534
],
[
0.003732,
0.004479,
-0.003989
],
[
0.005351,
0.00802,
-0.001045
],
[
0.002488,
0.005161,
-0.002929
]
] |
[] | null | null | null | null | null | null | 0.157564
| 0.012175
| null |
CO_7706160379900308549283359
|
7706160379900308549283359585788458006804548965637111709294642884228080919006491557678019959897200609418104990952322514978420159499079005819426318328005064
|
11902979782256022839514356593634724220826886496815751081312233897426187134252841696269303484063970168200236144443393305577448643841397202656356568559483513
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.49738,
2.80033,
-0.03374
],
[
8.70713,
1.68446,
10.01007
],
[
3.45261,
9.31502,
-0.00215
],
[
8.90745,
8.04194,
10.06952
],
[
0.46045,
3.2616,
5.07535
],
[
2.75995,
8.85488,
5.11268
],
[
9.16587,
8.85004,
5.0211
],
[
1.34279,
1.31252,
2.14217
],
[
7.58749,
1.25383,
2.20471
],
[
1.47691,
7.55641,
2.06125
],
[
7.71844,
7.50002,
2.06809
],
[
1.14466,
0.42448,
7.28863
],
[
7.36607,
0.56164,
6.89238
],
[
1.20918,
6.75103,
7.32205
],
[
7.45231,
6.77841,
7.08062
],
[
4.51487,
4.32777,
3.09845
],
[
10.68603,
4.40588,
2.77396
],
[
4.72197,
10.68378,
3.03167
],
[
10.96387,
10.71709,
2.8553
],
[
4.27965,
3.74541,
7.94987
],
[
10.58262,
3.66583,
7.9325
],
[
4.42099,
10.04916,
7.99986
],
[
10.68372,
9.99146,
7.98032
],
[
1.47242,
4.46237,
2.35895
],
[
7.61695,
4.38173,
2.52444
],
[
1.56322,
10.71172,
2.56382
],
[
7.82652,
10.70345,
2.5358
],
[
1.16075,
3.65307,
7.98319
],
[
7.40316,
3.66256,
7.40585
],
[
1.27223,
9.95147,
7.78357
],
[
7.52374,
10.00033,
7.54097
],
[
4.49157,
1.23106,
2.70378
],
[
10.78926,
1.29998,
2.50511
],
[
4.61935,
7.51235,
2.58392
],
[
10.85122,
7.5078,
2.38187
],
[
4.22945,
0.52849,
7.40567
],
[
10.47988,
0.51477,
7.45155
],
[
4.34629,
6.82287,
7.51773
],
[
10.58854,
6.79238,
7.48815
],
[
1.27971,
1.50384,
3.75503
],
[
7.6282,
1.22403,
3.79557
],
[
1.48731,
7.55245,
3.68771
],
[
7.82414,
7.53424,
3.68779
],
[
1.23754,
0.36779,
8.91214
],
[
7.35238,
0.58211,
8.51894
],
[
1.27801,
6.79033,
8.94596
],
[
7.49612,
6.82651,
8.70579
],
[
4.49394,
4.24673,
1.47577
],
[
10.60476,
4.36661,
1.15223
],
[
4.67709,
10.65687,
1.40622
],
[
10.88033,
10.68093,
1.23076
],
[
4.0695,
3.79765,
6.37035
],
[
10.91862,
3.64853,
6.34479
],
[
4.30656,
10.00541,
6.37981
],
[
10.7018,
9.93428,
6.35664
],
[
1.59621,
5.71275,
1.48811
],
[
7.66385,
5.63195,
1.60894
],
[
1.62825,
11.99528,
1.73398
],
[
7.91507,
11.96649,
1.66
],
[
1.26502,
4.80079,
6.92333
],
[
7.61607,
4.937,
6.56786
],
[
1.45671,
11.11326,
6.791
],
[
7.75239,
11.18003,
6.58261
],
[
1.52928,
3.20915,
1.42951
],
[
7.60212,
3.15387,
1.53854
],
[
1.61346,
9.51563,
1.55175
],
[
7.85817,
9.48263,
1.55411
],
[
1.08421,
2.39162,
7.05973
],
[
7.27241,
2.44268,
6.47341
],
[
1.20353,
8.69114,
6.85792
],
[
7.4398,
8.74185,
6.61013
],
[
4.42969,
-0.04515,
3.55306
],
[
10.73637,
0.01943,
3.34887
],
[
4.50202,
6.25278,
3.44379
],
[
10.72334,
6.27113,
3.28843
],
[
4.0934,
-0.62712,
8.44811
],
[
10.30154,
-0.70374,
8.39641
],
[
4.15507,
5.62588,
8.47297
],
[
10.35219,
5.55659,
8.36942
],
[
4.46309,
2.46454,
3.62601
],
[
10.91289,
2.53751,
3.45802
],
[
4.58593,
8.72899,
3.57078
],
[
10.82314,
8.74016,
3.34276
],
[
4.30574,
1.79645,
8.33721
],
[
10.53088,
1.73454,
8.44112
],
[
4.42157,
8.07413,
8.46035
],
[
10.64985,
8.01425,
8.46844
],
[
5.7174,
1.2685,
1.74917
],
[
11.97647,
1.32255,
1.50928
],
[
5.84691,
7.60515,
1.65937
],
[
12.09146,
7.54421,
1.47843
],
[
5.46008,
0.41353,
6.503
],
[
11.78038,
0.44083,
6.61576
],
[
5.57311,
6.73358,
6.60631
],
[
11.86466,
6.69746,
6.62852
],
[
0.14933,
4.49031,
3.18916
],
[
6.39749,
4.35416,
3.45829
],
[
0.32428,
10.60236,
3.47115
],
[
6.60434,
10.61599,
3.46013
],
[
-0.10911,
3.77885,
8.8345
],
[
6.15274,
3.78558,
8.32262
],
[
0.03374,
10.04575,
8.67978
],
[
6.29307,
10.09575,
8.4517
],
[
2.54998,
4.34834,
3.47485
],
[
8.88703,
4.30745,
3.40242
],
[
2.78092,
10.59858,
3.54111
],
[
9.06962,
10.63301,
3.48783
],
[
2.43569,
3.55151,
8.85898
],
[
8.62482,
3.46292,
8.37711
],
[
2.52643,
9.84326,
8.71636
],
[
8.75167,
9.82747,
8.50806
],
[
3.27902,
1.28148,
1.70158
],
[
9.50442,
1.42955,
1.61436
],
[
3.41192,
7.63723,
1.5941
],
[
9.61978,
7.5782,
1.41255
],
[
2.93641,
0.57567,
6.55275
],
[
9.27508,
0.6431,
6.49627
],
[
3.08037,
6.95532,
6.59482
],
[
9.38784,
7.00797,
6.50693
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__07_93"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1001798318246718432476499
|
10017983182467184324764992786686666096920211524995548938231573995135423490539996626225951795424118058322264974378873679425432639836827681860925327287910672
| 2025-04-16T18:52:09
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -460.176145
|
[
[
-0.449662,
0.152319,
-0.09126
],
[
-0.028467,
-0.006043,
-0.003891
],
[
-0.019206,
0.044199,
0.036576
],
[
0.011211,
-0.069266,
-0.005741
],
[
0.029414,
0.03812,
-0.021569
],
[
0.015112,
0.119398,
0.022179
],
[
0.059738,
-0.04913,
-0.050047
],
[
-0.008658,
-0.046201,
0.01511
],
[
-0.002424,
0.004033,
-0.004389
],
[
0.015093,
-0.004551,
0.027968
],
[
0.004563,
-0.002538,
0.002551
],
[
0.010933,
-0.015356,
-0.009323
],
[
0.00765,
-0.007652,
0.001081
],
[
0.002526,
0.007086,
-0.016535
],
[
0.005548,
0.01492,
0.018296
],
[
0.009564,
-0.019867,
-0.015406
],
[
0.007266,
0.006193,
-0.00205
],
[
-0.005338,
0.0009,
0.003709
],
[
-0.028451,
0.065858,
0.018827
],
[
0.038553,
-0.044963,
-0.003205
],
[
-0.01543,
0.036744,
-0.014394
],
[
0.036783,
-0.020951,
0.015354
],
[
0.000916,
-0.01027,
0.010181
],
[
0.031363,
0.004708,
0.008604
],
[
-0.029162,
-0.005809,
-0.007816
],
[
0.022826,
0.037077,
-0.006905
],
[
-0.015033,
0.050125,
-0.001406
],
[
0.050971,
-0.034837,
0.020505
],
[
0.045324,
-0.019433,
0.000043
],
[
-0.04771,
-0.026705,
0.005978
],
[
0.114545,
-0.077183,
-0.115496
],
[
-0.025238,
0.082131,
-0.014593
],
[
0.032691,
0.049908,
0.009165
],
[
0.035864,
0.011886,
-0.007262
],
[
-0.038346,
-0.118605,
-0.013758
],
[
-0.02443,
0.013884,
0.073004
],
[
0.02244,
-0.001454,
-0.005387
],
[
-0.013786,
0.020215,
0.002981
],
[
-0.000744,
-0.002736,
-0.003349
],
[
0.018542,
0.018393,
-0.003763
],
[
-0.007111,
0.013438,
0.011347
],
[
0.000721,
0.030012,
-0.005172
],
[
0.001903,
-0.027233,
0.010293
],
[
0.01646,
-0.002093,
0.012655
],
[
-0.06021,
0.000912,
0.042177
],
[
0.043493,
-0.005345,
0.003212
],
[
-0.022934,
-0.009949,
0.014322
],
[
0.000514,
0.012441,
-0.030776
],
[
-0.003904,
-0.093064,
0.002357
],
[
0.022251,
0.03008,
0.007223
],
[
-0.003237,
0.022052,
-0.012951
],
[
0.035045,
-0.010948,
0.054409
],
[
0.028976,
-0.040651,
-0.006561
],
[
0.003574,
0.002024,
0.01231
],
[
-0.005494,
0.021659,
0.012101
],
[
0.015895,
-0.022103,
0.008887
],
[
-0.004875,
0.005608,
0.003503
],
[
0.011725,
-0.008199,
0.020272
],
[
0.01009,
0.00265,
0.002746
],
[
0.007643,
0.004697,
-0.003351
],
[
0.004071,
-0.009588,
-0.003183
],
[
0.00836,
-0.001109,
-0.002246
],
[
-0.043868,
0.045294,
0.001567
],
[
0.104257,
-0.0886,
0.034952
],
[
0.012981,
-0.008979,
-0.001609
],
[
-0.000937,
-0.004053,
-0.015341
],
[
-0.09623,
-0.092089,
-0.054196
],
[
0.012986,
0.043656,
0.005541
],
[
0.002783,
0.068899,
-0.00438
],
[
0.032495,
-0.029739,
0.006176
],
[
-0.00477,
-0.044222,
-0.00085
]
] |
[] | null | null | null | null | null | null | 0.483452
| 0.05086
| null |
CO_5247272280661006301816593
|
5247272280661006301816593124298463262937123206339366753654700741941170272290501666390426409644172397378031206188066692370026885994765964174457355759045026
|
991979137728202433407465255588999153559709928217627635661281976363805526281778402585176231281516510387917141716205344893205054869455752634708698931786489
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
0.41793,
2.14947,
8.08424
],
[
7.6433,
2.18417,
7.93949
],
[
-1.79611,
5.35539,
8.00542
],
[
1.92922,
5.58936,
7.89138
],
[
5.67254,
5.37159,
7.90601
],
[
-3.74526,
8.60387,
7.88704
],
[
-0.03248,
8.84721,
7.97777
],
[
3.85501,
8.76756,
8.02821
],
[
1.91791,
1.07895,
2.42063
],
[
5.70852,
1.10225,
2.36143
],
[
9.50326,
1.1051,
2.28756
],
[
0.06221,
4.37001,
2.3242
],
[
3.81181,
4.39806,
2.44314
],
[
7.59934,
4.32133,
2.37806
],
[
-1.86769,
7.63566,
2.35057
],
[
1.89931,
7.67936,
2.34993
],
[
5.71067,
7.60378,
2.31949
],
[
5.54735,
9.68933,
4.92635
],
[
3.84374,
0.12526,
4.98643
],
[
2.09131,
9.79804,
4.94355
],
[
-1.78797,
3.36497,
4.97871
],
[
2.05288,
3.19009,
4.9928
],
[
5.55229,
3.19164,
5.00194
],
[
-3.62675,
6.43377,
4.97311
],
[
-0.0729,
6.48038,
4.97405
],
[
3.78261,
6.74986,
4.95059
],
[
-0.0133,
0.05251,
10.61012
],
[
-1.95659,
9.73878,
10.57611
],
[
7.70728,
0.10305,
10.58915
],
[
9.57769,
2.99558,
10.55626
],
[
2.29579,
3.61243,
10.59023
],
[
5.49493,
3.32586,
10.5366
],
[
-3.62761,
6.50665,
10.56972
],
[
-0.14682,
6.68643,
10.57033
],
[
3.82634,
6.28884,
10.55786
],
[
1.82343,
0.99615,
5.70868
],
[
5.81504,
1.03263,
5.78191
],
[
9.53515,
1.15589,
5.85726
],
[
0.13538,
4.33123,
5.85415
],
[
3.80255,
4.51366,
5.73415
],
[
7.55703,
4.272,
5.80284
],
[
-1.85928,
7.69066,
5.81547
],
[
1.83062,
7.65761,
5.80918
],
[
5.77673,
7.55703,
5.81594
],
[
0.24882,
2.22242,
0.22382
],
[
3.78991,
2.10962,
0.3502
],
[
7.56123,
2.2415,
0.2762
],
[
-1.8232,
5.29601,
0.20065
],
[
1.81747,
5.65647,
0.33658
],
[
5.76813,
5.45476,
0.30954
],
[
-3.80895,
8.65891,
0.29909
],
[
0.05806,
8.83686,
0.22711
],
[
3.81914,
8.65076,
0.19357
],
[
5.66611,
9.77899,
3.05518
],
[
-1.83502,
9.79602,
3.11065
],
[
7.63212,
0.04112,
3.07017
],
[
-1.80752,
3.26152,
3.10321
],
[
1.92454,
3.28293,
3.11874
],
[
5.69319,
3.27148,
3.12876
],
[
-3.72764,
6.50837,
3.10089
],
[
0.01111,
6.55197,
3.10097
],
[
3.79208,
6.60654,
3.08131
],
[
-5.54083,
9.76094,
8.74488
],
[
-1.97616,
9.58895,
8.77843
],
[
7.60478,
0.01561,
8.72195
],
[
-1.6953,
3.1599,
8.70024
],
[
1.89601,
3.60194,
8.83191
],
[
5.96334,
3.36675,
8.79398
],
[
7.60825,
6.42706,
8.70321
],
[
-0.0039,
6.6283,
8.70592
],
[
3.84844,
6.57994,
8.70601
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__05_34"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_1002089544045891096663288
|
1002089544045891096663288087999785021506507331073948454669405204441786301269435359298770734239417822011203526327663528168684834546466577147056743375934836
| 2025-04-16T21:27:46
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -634.914207
|
[
[
0.319577,
0.092496,
0.199783
],
[
-0.006148,
-0.002455,
-0.001172
],
[
0.017511,
0.004866,
-0.002513
],
[
-0.003665,
0.002466,
0.004159
],
[
-0.007279,
-0.000481,
-0.00321
],
[
0.003099,
0.000898,
-0.002691
],
[
0.002213,
-0.002449,
0.001424
],
[
-0.012429,
0.01915,
-0.022056
],
[
-0.003291,
-0.001217,
-0.007595
],
[
0.000435,
0.000823,
0.002752
],
[
-0.001815,
0.000989,
-0.001785
],
[
-0.021551,
-0.003435,
-0.013084
],
[
-0.000399,
-0.007439,
-0.00095
],
[
-0.000096,
-0.011516,
0.008174
],
[
0.005868,
-0.000866,
0.006369
],
[
-0.019002,
-0.014098,
0.004425
],
[
-0.000144,
0.005023,
-0.00368
],
[
0.000213,
0.007566,
-0.008054
],
[
0.008208,
0.004801,
-0.005834
],
[
0.001485,
-0.004321,
-0.002914
],
[
-0.015302,
-0.007954,
-0.012619
],
[
-0.007042,
0.000204,
-0.006628
],
[
0.000442,
-0.002394,
0.002518
],
[
-0.016934,
-0.001627,
-0.002426
],
[
-0.000881,
0.00093,
0.002173
],
[
0.003282,
0.005424,
0.005615
],
[
-0.006051,
-0.00473,
-0.007784
],
[
0.000969,
-0.01164,
-0.014311
],
[
-0.012027,
-0.00033,
-0.005756
],
[
-0.008184,
-0.004667,
0.008937
],
[
-0.007385,
-0.007955,
0.008095
],
[
-0.002437,
-0.013716,
0.003865
],
[
-0.001913,
0.001976,
-0.008822
],
[
0.009216,
0.00731,
-0.003352
],
[
-0.009159,
0.01534,
-0.001198
],
[
-0.02795,
0.010427,
-0.028625
],
[
-0.001544,
-0.001411,
0.003245
],
[
0.002241,
0.007542,
-0.010311
],
[
-0.000337,
0.005974,
-0.003273
],
[
-0.011906,
0.000894,
-0.032353
],
[
-0.003984,
-0.006594,
0.003362
],
[
-0.001136,
-0.004754,
0.014946
],
[
-0.00583,
0.002114,
0.010071
],
[
0.008328,
-0.00345,
-0.016919
],
[
0.001203,
-0.005754,
0.000568
],
[
0.003306,
-0.009788,
-0.002003
],
[
0.009002,
-0.006968,
-0.007189
],
[
-0.009071,
-0.006403,
-0.014361
],
[
-0.006354,
0.010769,
0.004859
],
[
-0.009029,
0.00788,
0.010708
],
[
-0.008402,
-0.001393,
0.004402
],
[
-0.001323,
-0.001074,
-0.009163
],
[
-0.026185,
-0.003529,
-0.023812
],
[
-0.008502,
0.00545,
-0.010794
],
[
-0.008674,
0.004526,
-0.004074
],
[
-0.001429,
-0.034858,
-0.007441
],
[
0.00336,
-0.00105,
0.003079
],
[
0.003582,
-0.002363,
0.01143
],
[
-0.006937,
-0.003515,
-0.006759
],
[
0.003542,
0.003947,
-0.022915
],
[
-0.000255,
-0.00029,
-0.001016
],
[
0.004249,
-0.006768,
0.006991
],
[
-0.000096,
-0.001657,
0.008227
],
[
-0.014883,
-0.012364,
0.000013
],
[
-0.000714,
-0.00409,
-0.004929
],
[
-0.005006,
0.005011,
-0.00439
],
[
-0.002535,
0.004485,
-0.001902
],
[
-0.030693,
-0.035561,
-0.001176
],
[
-0.012816,
-0.002224,
0.000747
],
[
-0.008079,
-0.003113,
0.003709
],
[
-0.006653,
0.005089,
0.005871
],
[
-0.0188,
-0.010125,
0.005192
],
[
-0.018033,
0.020836,
-0.001623
],
[
0.007478,
0.001447,
-0.000366
],
[
0.003473,
0.007825,
0.001832
],
[
-0.012761,
-0.00594,
-0.016604
],
[
-0.006053,
-0.004714,
0.000707
],
[
-0.002278,
-0.007595,
0.009198
],
[
0.007703,
0.000786,
0.003047
],
[
0.003345,
-0.004524,
0.001167
],
[
0.007204,
0.004887,
0.002934
],
[
0.000454,
0.007233,
-0.005929
],
[
0.000392,
0.007776,
0.001762
]
] |
[] | null | null | null | null | null | null | 0.38807
| 0.017665
| null |
CO_1340173961827546326486908
|
13401739618275463264869082587669532987428152095822654607541636327051980704614238393265966227951587782599955552605770762658779991052824064919820650667858907
|
2190859525908860139225707803080152529632990646427696495673959382057030156740832563494252850642751103155561056834934066944295836707440265803723922414926233
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
5.44531,
6.22646,
7.50138
],
[
9.59319,
-0.21792,
8.06264
],
[
17.12111,
6.46504,
0.22963
],
[
21.54572,
6.34418,
4.2727
],
[
5.09983,
-0.07559,
3.98598
],
[
9.96474,
-0.19164,
4.12877
],
[
16.70166,
6.43454,
4.16055
],
[
3.3745,
3.29937,
0.04933
],
[
8.69938,
3.2226,
8.0438
],
[
13.12666,
3.15234,
0.14667
],
[
17.97088,
3.02913,
0.26927
],
[
4.60222,
5.06347,
2.52168
],
[
9.52238,
5.04624,
2.41148
],
[
14.34632,
4.9593,
2.51288
],
[
19.17775,
4.85703,
2.67023
],
[
2.62257,
1.57085,
5.46959
],
[
7.47745,
1.35901,
5.63584
],
[
12.30986,
1.29045,
5.77749
],
[
17.13651,
1.21742,
5.88936
],
[
20.22353,
2.1441,
2.24122
],
[
5.75526,
2.4508,
1.98299
],
[
10.59355,
2.36335,
2.09315
],
[
15.42137,
2.30586,
2.19817
],
[
6.42112,
4.05006,
6.02713
],
[
11.22484,
3.94488,
6.09195
],
[
16.06888,
3.89749,
6.202
],
[
20.90355,
3.8255,
6.30865
],
[
3.5117,
5.39855,
3.51202
],
[
8.41222,
5.41011,
3.3724
],
[
13.32381,
5.38687,
3.55864
],
[
18.08994,
5.21763,
3.68038
],
[
3.74791,
1.24188,
4.50219
],
[
8.54618,
1.01615,
4.61381
],
[
13.33408,
0.86441,
4.73534
],
[
18.26443,
0.8499,
4.95332
],
[
1.48329,
0.54943,
5.49674
],
[
6.22317,
0.4974,
5.55219
],
[
11.02566,
0.43177,
5.79651
],
[
15.88732,
0.29992,
5.83972
],
[
5.80391,
6.02209,
2.481
],
[
10.77717,
5.95575,
2.44534
],
[
15.62851,
5.8171,
2.50002
],
[
20.40411,
5.75679,
2.77734
],
[
1.00078,
1.33121,
2.90921
],
[
5.99578,
1.24185,
2.84274
],
[
10.79024,
1.2029,
3.02377
],
[
15.62913,
1.08144,
3.05934
],
[
6.20517,
5.31364,
5.20191
],
[
11.02857,
5.17131,
5.23166
],
[
15.85749,
5.05346,
5.26755
],
[
20.68163,
5.03204,
5.44103
],
[
2.18361,
2.96687,
1.48577
],
[
7.08929,
3.04334,
1.5267
],
[
11.93517,
2.88987,
1.61306
],
[
16.75169,
2.88865,
1.74597
],
[
5.04764,
3.68494,
6.57782
],
[
9.8808,
3.38152,
6.53563
],
[
14.72545,
3.36408,
6.68014
],
[
19.56722,
3.26302,
6.78719
],
[
4.08951,
4.96456,
1.05629
],
[
9.1589,
4.94844,
0.9127
],
[
13.80024,
4.83485,
1.08446
],
[
18.63281,
4.81933,
1.21594
],
[
3.14587,
1.63233,
6.94408
],
[
8.01928,
1.42832,
7.08504
],
[
12.84797,
1.42168,
7.20742
],
[
17.47749,
1.32247,
7.3923
],
[
4.77157,
2.15922,
0.83318
],
[
9.62309,
1.99942,
0.92797
],
[
14.49821,
1.92531,
1.00345
],
[
19.25227,
1.85068,
1.09075
],
[
2.50937,
4.4293,
7.16354
],
[
7.35979,
4.42379,
7.201
],
[
12.14668,
4.31568,
7.29039
],
[
17.03594,
4.26499,
7.36274
],
[
5.0802,
3.58445,
2.92968
],
[
9.90769,
3.55599,
2.9145
],
[
14.69182,
3.45185,
3.03219
],
[
19.58379,
3.35646,
3.0879
],
[
2.13021,
3.03174,
5.07821
],
[
7.06328,
2.87934,
5.19007
],
[
11.94763,
2.79533,
5.25814
],
[
16.75288,
2.7042,
5.37681
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__04_79"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_1002000244822960102779628
|
10020002448229601027796284750027555794419192016019500120243551925209122441443434559826434127406228632846797924113761853878842759447525924188290798465202138
| 2025-04-16T21:51:46
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -634.080375
|
[
[
-0.45657,
0.057527,
0.042019
],
[
0,
0,
0
],
[
0.45657,
-0.057527,
-0.042019
],
[
0,
0,
0
],
[
-0.604009,
0.2731,
0.03761
],
[
0,
0,
0
],
[
0.604009,
-0.2731,
-0.03761
],
[
-1.471893,
1.197759,
-0.074924
],
[
-0.198919,
0.04482,
0.039568
],
[
0.198919,
-0.04482,
-0.039568
],
[
1.471893,
-1.197759,
0.074924
],
[
-0.535593,
-0.202898,
-1.729977
],
[
-0.01892,
-0.162429,
0.041883
],
[
0.147671,
-0.274546,
0.119329
],
[
1.603033,
0.080993,
-0.679289
],
[
-1.603033,
-0.080993,
0.679289
],
[
-0.147671,
0.274546,
-0.119329
],
[
0.01892,
0.162429,
-0.041883
],
[
0.535593,
0.202898,
1.729977
],
[
-1.538414,
-0.387066,
-1.381206
],
[
-0.666314,
0.345422,
0.168412
],
[
-0.265379,
0.002518,
0.041649
],
[
-0.033059,
-0.090337,
-0.034868
],
[
0.033059,
0.090337,
0.034868
],
[
0.265379,
-0.002518,
-0.041649
],
[
0.666314,
-0.345422,
-0.168412
],
[
1.538414,
0.387066,
1.381206
],
[
-0.773851,
0.416673,
0.670538
],
[
0.086946,
-0.034969,
-0.037678
],
[
0.049503,
-0.017236,
-0.042251
],
[
-0.90681,
0.294481,
0.518088
],
[
0.90681,
-0.294481,
-0.518088
],
[
-0.049503,
0.017236,
0.042251
],
[
-0.086946,
0.034969,
0.037678
],
[
0.773851,
-0.416673,
-0.670538
],
[
0.090048,
-0.058303,
-1.489937
],
[
0.06997,
-0.081504,
-0.087407
],
[
-0.012438,
-0.054731,
-0.027165
],
[
-0.433851,
-0.215883,
-0.410304
],
[
0.433851,
0.215883,
0.410304
],
[
0.012438,
0.054731,
0.027165
],
[
-0.06997,
0.081504,
0.087407
],
[
-0.090048,
0.058303,
1.489937
],
[
-0.107356,
-0.575983,
0.822255
],
[
0.050987,
-0.287575,
0.139676
],
[
-0.021086,
-0.140355,
0.093305
],
[
-0.134307,
-0.150158,
0.152252
],
[
0.134307,
0.150158,
-0.152252
],
[
0.021086,
0.140355,
-0.093305
],
[
-0.050987,
0.287575,
-0.139676
],
[
0.107356,
0.575983,
-0.822255
],
[
0.93869,
0.120542,
-0.44754
],
[
0.347231,
0.088334,
-0.234756
],
[
0.12444,
0.099101,
-0.136636
],
[
0.042521,
0.228609,
-0.331366
],
[
-0.042521,
-0.228609,
0.331366
],
[
-0.12444,
-0.099101,
0.136636
],
[
-0.347231,
-0.088334,
0.234756
],
[
-0.93869,
-0.120542,
0.44754
],
[
0.725276,
-0.936419,
0.643593
],
[
0.019113,
-0.021574,
0.042286
],
[
-0.083316,
0.010691,
-0.014146
],
[
-0.685897,
-0.4665,
0.02277
],
[
0.685897,
0.4665,
-0.02277
],
[
0.083316,
-0.010691,
0.014146
],
[
-0.019113,
0.021574,
-0.042286
],
[
-0.725276,
0.936419,
-0.643593
],
[
0.162524,
0.000261,
0.04719
],
[
0.060321,
0.003991,
0.081386
],
[
-0.130761,
0.093806,
0.077955
],
[
-0.340367,
1.185681,
0.26888
],
[
0.340367,
-1.185681,
-0.26888
],
[
0.130761,
-0.093806,
-0.077955
],
[
-0.060321,
-0.003991,
-0.081386
],
[
-0.162524,
-0.000261,
-0.04719
],
[
0.206156,
-0.289376,
0.212478
],
[
-0.087922,
0.093995,
-0.058155
],
[
-0.191486,
0.214723,
-0.041697
],
[
-0.137363,
0.166137,
0.285766
],
[
0.137363,
-0.166137,
-0.285766
],
[
0.191486,
-0.214723,
0.041697
],
[
0.087922,
-0.093995,
0.058155
],
[
-0.206156,
0.289376,
-0.212478
]
] |
[
[
-0.006266475162386791,
0.00008738112776236562,
-0.0037074564207746556
],
[
0.00008738112776236562,
-0.008862942958754226,
-0.001061056551400154
],
[
-0.0037074564207746556,
-0.001061056551400154,
-0.011209750390086332
]
] | false
| null | null | null | null | null | 2.103394
| 0.585742
| null |
CO_1151884944173532821688261
|
1151884944173532821688261748309852376424836676158456341790413122574788947418085531740647386149310335477442850145541946040900811158470689014847997775587251
|
8227663685658588805558307974842649103115243650632190902949621149674605438139372521395294849774964622622096701163714646152315178130743623206825399725686743
|
[
[
19.349,
0,
0
],
[
2.053302146,
6.789300354,
0
],
[
0.301285883,
0.035766951,
7.929197472
]
] |
[
[
4.83725,
0,
0
],
[
9.6745,
0,
0
],
[
14.51175,
0,
0
],
[
0.15064,
0.01788,
3.9646
],
[
4.98789,
0.01788,
3.9646
],
[
9.82514,
0.01788,
3.9646
],
[
14.66239,
0.01788,
3.9646
],
[
3.44528,
3.39465,
0
],
[
8.28253,
3.39465,
0
],
[
13.11978,
3.39465,
0
],
[
17.95703,
3.39465,
0
],
[
4.66396,
5.36013,
2.25189
],
[
9.50121,
5.36013,
2.25189
],
[
14.33846,
5.36013,
2.25189
],
[
19.17571,
5.36013,
2.25189
],
[
2.52787,
1.46494,
5.67731
],
[
7.36512,
1.46494,
5.67731
],
[
12.20237,
1.46494,
5.67731
],
[
17.03962,
1.46494,
5.67731
],
[
1.00274,
2.62954,
1.96644
],
[
5.83999,
2.62954,
1.96644
],
[
10.67724,
2.62954,
1.96644
],
[
15.51449,
2.62954,
1.96644
],
[
6.1891,
4.19553,
5.96276
],
[
11.02635,
4.19553,
5.96276
],
[
15.8636,
4.19553,
5.96276
],
[
20.70085,
4.19553,
5.96276
],
[
3.69037,
5.71814,
3.35405
],
[
8.52762,
5.71814,
3.35405
],
[
13.36487,
5.71814,
3.35405
],
[
18.20212,
5.71814,
3.35405
],
[
3.50147,
1.10693,
4.57515
],
[
8.33872,
1.10693,
4.57515
],
[
13.17597,
1.10693,
4.57515
],
[
18.01322,
1.10693,
4.57515
],
[
1.27245,
0.56904,
5.74074
],
[
6.1097,
0.56904,
5.74074
],
[
10.94695,
0.56904,
5.74074
],
[
15.7842,
0.56904,
5.74074
],
[
5.91939,
6.25603,
2.18846
],
[
10.75664,
6.25603,
2.18846
],
[
15.59389,
6.25603,
2.18846
],
[
20.43114,
6.25603,
2.18846
],
[
0.92968,
1.5002,
2.95759
],
[
5.76693,
1.5002,
2.95759
],
[
10.60418,
1.5002,
2.95759
],
[
15.44143,
1.5002,
2.95759
],
[
6.26215,
5.32487,
4.97161
],
[
11.0994,
5.32487,
4.97161
],
[
15.93665,
5.32487,
4.97161
],
[
20.7739,
5.32487,
4.97161
],
[
2.43604,
2.99466,
1.63341
],
[
7.27329,
2.99466,
1.63341
],
[
12.11054,
2.99466,
1.63341
],
[
16.94779,
2.99466,
1.63341
],
[
4.7558,
3.83041,
6.29578
],
[
9.59305,
3.83041,
6.29578
],
[
14.4303,
3.83041,
6.29578
],
[
19.26755,
3.83041,
6.29578
],
[
4.02457,
5.27229,
0.84049
],
[
8.86182,
5.27229,
0.84049
],
[
13.69907,
5.27229,
0.84049
],
[
18.53632,
5.27229,
0.84049
],
[
3.16726,
1.55278,
7.0887
],
[
8.00451,
1.55278,
7.0887
],
[
12.84176,
1.55278,
7.0887
],
[
17.67901,
1.55278,
7.0887
],
[
4.9946,
2.29114,
0.69777
],
[
9.83185,
2.29114,
0.69777
],
[
14.6691,
2.29114,
0.69777
],
[
19.50635,
2.29114,
0.69777
],
[
2.19723,
4.53393,
7.23143
],
[
7.03448,
4.53393,
7.23143
],
[
11.87173,
4.53393,
7.23143
],
[
16.70898,
4.53393,
7.23143
],
[
5.13966,
3.87517,
2.67214
],
[
9.97691,
3.87517,
2.67214
],
[
14.81416,
3.87517,
2.67214
],
[
19.65141,
3.87517,
2.67214
],
[
2.05218,
2.9499,
5.25706
],
[
6.88943,
2.9499,
5.25706
],
[
11.72668,
2.9499,
5.25706
],
[
16.56393,
2.9499,
5.25706
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__file1_0"
] | null |
data/MD/0535/MD_8989051273380512308620535.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8989051273380512308620535956802372647797374300333677904971683602150697537062034114924674856554268174464309552626289006312313858678646001000746119789496671", "id": "MD_8989051273380512308620535"}
|
PO_1002037028387131896844059
|
10020370283871318968440596547389279201744503243323719344700152285592631696785341908629227808462927140933063467941831865179097369546503654832595789357219180
| 2025-04-16T16:29:57
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -779.210059
|
[
[
0.994315,
0.316271,
1.208444
],
[
-0.138164,
-0.136638,
0.150743
],
[
-0.02832,
-0.001948,
-0.040092
],
[
-0.053295,
0.087533,
0.003841
],
[
-0.039436,
0.014503,
-0.004457
],
[
-0.133245,
-0.00883,
-0.294882
],
[
-0.064936,
-0.022533,
0.074803
],
[
-0.04589,
-0.170463,
-0.082141
],
[
-0.046782,
0.008989,
0.006472
],
[
0.056491,
0.071911,
-0.377795
],
[
0.160464,
-0.026053,
-0.103689
],
[
0.071186,
-0.009677,
-0.025758
],
[
0.026629,
-0.010024,
-0.043759
],
[
-0.143587,
0.007846,
0.115498
],
[
0.03069,
0.047163,
0.31244
],
[
0.02817,
0.01776,
0.003593
],
[
0.049418,
0.01199,
0.025708
],
[
0.031657,
-0.169592,
-0.082199
],
[
0.096876,
-0.000807,
-0.063507
],
[
0.053158,
-0.034422,
0.054657
],
[
0.061414,
-0.002806,
0.000915
],
[
0.148524,
-0.313423,
0.127243
],
[
0.020858,
-0.000513,
0.012481
],
[
0.046946,
-0.028321,
-0.021328
],
[
0.060109,
-0.010136,
0.012047
],
[
-0.135531,
0.021668,
0.022994
],
[
-0.044047,
0.003572,
0.002746
],
[
-0.022741,
0.013909,
-0.013272
],
[
-0.072253,
-0.013038,
0.021125
],
[
-0.196371,
0.077725,
-0.141131
],
[
-0.026981,
-0.021891,
-0.044119
],
[
-0.039653,
-0.030146,
0.03064
],
[
-0.091792,
0.010806,
0.021792
],
[
-0.00902,
-0.152574,
-0.047983
],
[
0.090073,
0.002135,
0.037875
],
[
0.068018,
0.022091,
-0.020582
],
[
0.061342,
-0.002202,
0.001364
],
[
-0.025327,
-0.332598,
0.669167
],
[
0.05868,
-0.015273,
-0.055848
],
[
0.055675,
0.009796,
-0.024419
],
[
0.071652,
0.002314,
-0.016499
],
[
0.077285,
-0.019528,
0.315087
],
[
-0.065531,
-0.017251,
0.325527
],
[
-0.057361,
-0.001889,
0.001308
],
[
-0.071205,
0.002029,
0.026324
],
[
-0.287579,
-0.11844,
-0.143171
],
[
-0.027846,
-0.021059,
-0.239832
],
[
-0.061246,
-0.00813,
-0.013436
],
[
-0.077915,
-0.000289,
-0.024407
],
[
-0.19859,
0.236961,
-0.328291
],
[
-0.047237,
0.002785,
-0.015829
],
[
-0.038809,
-0.235181,
-0.312356
],
[
-0.058754,
0.003878,
0.002878
],
[
-0.058499,
-0.306021,
0.274164
],
[
-0.046858,
0.011297,
-0.018252
],
[
-0.008094,
0.008932,
0.031614
],
[
-0.056843,
-0.001807,
-0.012603
],
[
-0.002992,
-0.006544,
0.045045
],
[
-0.033548,
0.003398,
-0.02954
],
[
-0.043015,
-0.047969,
-0.020908
],
[
-0.042681,
0.017137,
0.000552
],
[
0.229183,
0.18681,
-1.104796
],
[
-0.06073,
-0.032469,
-0.01539
],
[
-0.039531,
-0.028112,
0.038187
],
[
-0.060625,
0.002701,
-0.002103
],
[
0.055076,
0.001458,
-0.001223
],
[
0.048869,
0.020795,
-0.021351
],
[
0.121108,
0.037066,
0.019762
],
[
0.101575,
-0.015572,
0.00153
],
[
-0.119409,
0.048467,
-0.146956
],
[
0.051899,
0.005895,
-0.021735
],
[
0.109457,
0.001153,
-0.046268
],
[
-0.070911,
0.003637,
-0.011284
],
[
-0.315757,
0.008503,
0.156278
],
[
0.101095,
-0.014498,
0.035257
],
[
0.041089,
-0.004983,
-0.004495
],
[
0.053516,
-0.016109,
-0.006473
],
[
-0.019339,
0.016659,
-0.093484
],
[
0.13406,
0.035139,
-0.087984
],
[
0.030378,
0.004014,
-0.017199
],
[
0.051745,
0.003076,
-0.02683
],
[
-0.063012,
0.124804,
0.104065
],
[
-0.11998,
0.015076,
-0.179949
],
[
-0.024622,
0.001732,
-0.00653
],
[
-0.012259,
0.021198,
-0.014831
],
[
-0.063261,
0.002951,
-0.061513
],
[
-0.006907,
-0.135919,
-0.013206
],
[
-0.020506,
-0.000968,
-0.014658
],
[
-0.004029,
-0.032632,
-0.020187
],
[
0.212912,
-0.10604,
0.043198
],
[
0.081197,
-0.05119,
0.048213
],
[
0.040727,
0.01135,
0.011395
],
[
0.039616,
-0.00276,
0.020026
],
[
0.053692,
0.387064,
0.288819
],
[
0.007746,
-0.002864,
-0.031137
],
[
0.009597,
-0.040138,
0.048434
],
[
0.011037,
0.016494,
0.014631
],
[
0.051676,
0.366278,
-0.323494
],
[
0.029461,
-0.007253,
-0.001475
],
[
0.021325,
0.015145,
-0.013782
],
[
0.006216,
0.001924,
-0.010828
],
[
-0.143697,
0.260271,
0.150328
],
[
-0.008079,
0.000828,
-0.009431
],
[
0.05037,
-0.04837,
0.033118
],
[
-0.007269,
-0.003673,
-0.020153
],
[
-0.028706,
0.00026,
-0.004782
],
[
-0.023916,
0.032504,
0.05701
],
[
-0.038407,
0.00046,
0.018872
],
[
-0.010212,
-0.014025,
0.047215
],
[
-0.130997,
0.213679,
-0.1083
],
[
-0.043445,
-0.000054,
0.017525
],
[
-0.053345,
-0.035648,
0.007049
],
[
-0.033332,
0.009503,
0.003912
]
] |
[] | null | null | null | null | null | null | 1.596567
| 0.148279
| null |
CO_1734376620031476005096876
|
1734376620031476005096876064560258404182066401012423921081452818765182912505266203357327778174259371556931924084645747127160544950680086796103523559974444
|
12236779025720970446962561985557745668896930899248677394381692325335892212974450394030745647930655459752981330152704520481857465996513705013606731344279501
|
[
[
12.422529467,
0.013937702,
-0.204659678
],
[
0.013937702,
12.422529467,
-0.204659678
],
[
-0.137202895,
-0.137202895,
8.888934253
]
] |
[
[
2.19358,
3.14653,
4.12761
],
[
1.51659,
1.47528,
1.38724
],
[
7.75475,
1.52743,
1.52791
],
[
1.53972,
7.78407,
1.52828
],
[
7.75388,
7.75305,
1.44888
],
[
1.39919,
1.26999,
6.47118
],
[
7.65894,
1.42927,
6.03996
],
[
1.46093,
7.6204,
6.03715
],
[
7.67479,
7.64362,
5.86364
],
[
4.7289,
4.72736,
2.3818
],
[
10.82692,
4.69244,
2.35164
],
[
4.65731,
10.89061,
2.45798
],
[
10.85929,
10.89046,
2.36958
],
[
4.57843,
4.54166,
7.12714
],
[
10.74706,
4.55419,
6.99562
],
[
4.57932,
10.74174,
6.94395
],
[
10.7755,
10.75922,
6.83685
],
[
1.51663,
4.70348,
1.86323
],
[
7.76279,
4.65394,
1.93052
],
[
1.54403,
10.86938,
2.04551
],
[
7.75703,
10.87689,
1.92216
],
[
1.42626,
4.59649,
6.8635
],
[
7.66205,
4.54127,
6.42122
],
[
1.4611,
10.68945,
6.55297
],
[
7.67018,
10.74302,
6.34917
],
[
4.64805,
1.54467,
2.014
],
[
10.85988,
1.55714,
1.96038
],
[
4.64631,
7.78872,
1.97031
],
[
10.86984,
7.78501,
1.88906
],
[
4.56596,
1.42782,
6.69953
],
[
10.74774,
1.43461,
6.57784
],
[
4.57391,
7.62677,
6.43423
],
[
10.77389,
7.63455,
6.34284
],
[
1.49019,
1.46156,
3.02751
],
[
7.73065,
1.56287,
3.12024
],
[
1.54354,
7.69942,
3.12101
],
[
7.74393,
7.72378,
3.04257
],
[
1.40848,
1.25354,
8.06209
],
[
7.66909,
1.46204,
7.6337
],
[
1.4657,
7.64909,
7.63025
],
[
7.67514,
7.66622,
7.45642
],
[
4.75176,
4.73607,
0.78063
],
[
10.80773,
4.70419,
0.75194
],
[
4.65435,
10.85284,
0.86503
],
[
10.86002,
10.85182,
0.77625
],
[
4.43688,
4.43558,
5.52901
],
[
10.85099,
4.48705,
5.41042
],
[
4.5456,
10.79114,
5.35181
],
[
10.81751,
10.80151,
5.24463
],
[
1.52845,
5.94687,
1.00068
],
[
7.75843,
5.89699,
1.01162
],
[
1.54308,
12.05283,
1.04706
],
[
7.76611,
12.0916,
0.96057
],
[
1.46936,
5.65345,
5.72314
],
[
7.66371,
5.77074,
5.4879
],
[
1.45882,
11.9424,
5.63119
],
[
7.66058,
12.00196,
5.44148
],
[
1.53938,
3.40664,
1.04223
],
[
7.74694,
3.38808,
1.05491
],
[
1.54655,
9.60791,
1.14763
],
[
7.75441,
9.60485,
1.04336
],
[
1.35871,
3.18202,
6.20272
],
[
7.65758,
3.27158,
5.53977
],
[
1.45925,
9.45802,
5.6128
],
[
7.67029,
9.49817,
5.42719
],
[
4.61535,
0.35584,
3.00423
],
[
10.87455,
0.34561,
2.92275
],
[
4.63649,
6.52933,
2.88666
],
[
10.89411,
6.52244,
2.8004
],
[
4.58323,
0.17501,
7.60479
],
[
10.73599,
0.18502,
7.4949
],
[
4.58932,
6.41432,
7.39531
],
[
10.74127,
6.42806,
7.30531
],
[
4.58928,
2.84305,
2.89013
],
[
10.89763,
2.84226,
2.82565
],
[
4.64292,
9.03157,
2.89134
],
[
10.87166,
9.02987,
2.80906
],
[
4.57194,
2.68376,
7.60407
],
[
10.74977,
2.69671,
7.47159
],
[
4.57078,
8.89176,
7.32586
],
[
10.7786,
8.90592,
7.22405
],
[
5.89989,
1.51829,
1.11532
],
[
12.06689,
1.5304,
0.99288
],
[
5.89477,
7.76796,
1.0547
],
[
12.09947,
7.78478,
0.95011
],
[
5.76439,
1.44208,
5.72253
],
[
12.02757,
1.40108,
5.68874
],
[
5.80296,
7.62026,
5.49389
],
[
12.03394,
7.58274,
5.43486
],
[
0.36062,
4.63092,
2.90623
],
[
6.52248,
4.67321,
2.86948
],
[
0.30657,
10.89473,
2.96535
],
[
6.51045,
10.9149,
2.84497
],
[
0.15949,
4.64118,
7.72225
],
[
6.43467,
4.55276,
7.36823
],
[
0.21656,
10.71945,
7.46593
],
[
6.43913,
10.73173,
7.28816
],
[
2.79793,
4.71968,
2.78454
],
[
9.01388,
4.66866,
2.84791
],
[
2.8023,
10.91038,
2.93659
],
[
9.01437,
10.90676,
2.82863
],
[
2.73239,
4.60407,
7.67719
],
[
8.90377,
4.55989,
7.34589
],
[
2.72496,
10.72257,
7.43572
],
[
8.92611,
10.7433,
7.25221
],
[
3.40522,
1.52128,
1.09873
],
[
9.58747,
1.5317,
1.07858
],
[
3.39308,
7.76919,
1.06657
],
[
9.60227,
7.76586,
1.00006
],
[
3.25079,
1.43495,
5.82804
],
[
9.5259,
1.43343,
5.62893
],
[
3.29943,
7.57935,
5.54942
],
[
9.52898,
7.62403,
5.41955
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__OPT__01_5"
] | null |
data/MD/4969/MD_2010617115600160743484969.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
|
PO_1002063775418578523606146
|
10020637754185785236061465675546532946597806978107490089923568906507951469694720623850260695954924455407145275096359777146287276765806116383836796666708599
| 2025-04-16T15:42:55
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -731.188935
|
[
[
0.420885,
-0.416235,
0
],
[
0.005841,
0.002689,
0
],
[
0.007973,
0.004415,
0
],
[
-0.020634,
0.003026,
0
],
[
-0.001601,
-0.002125,
0
],
[
0.003603,
0.002066,
0
],
[
-0.002904,
0.001117,
0
],
[
0.00963,
-0.01888,
0
],
[
0.003844,
0.001632,
-0.000489
],
[
0.003844,
0.001632,
0.000489
],
[
-0.024079,
0.031951,
0.010984
],
[
-0.024079,
0.031951,
-0.010984
],
[
0.003998,
-0.000968,
-0.00032
],
[
0.003998,
-0.000968,
0.00032
],
[
-0.00458,
0.008216,
-0.001332
],
[
-0.00458,
0.008216,
0.001332
],
[
-0.000693,
-0.001004,
0
],
[
-0.002748,
-0.000787,
0
],
[
-0.009231,
0.005682,
0
],
[
-0.000138,
0.002934,
0
],
[
0.003146,
-0.011646,
0
],
[
0.005746,
0.006069,
0
],
[
0.005801,
0.007705,
0
],
[
0.003793,
-0.000656,
0.002481
],
[
0.003793,
-0.000656,
-0.002481
],
[
-0.030734,
0.031484,
-0.005449
],
[
-0.030734,
0.031484,
0.005449
],
[
-0.001289,
0.005808,
0.000429
],
[
-0.001289,
0.005808,
-0.000429
],
[
-0.00698,
0.008997,
-0.001045
],
[
-0.00698,
0.008997,
0.001045
],
[
-0.002356,
-0.006669,
0
],
[
-0.001701,
0.021467,
0
],
[
-0.004633,
0.00741,
0
],
[
0.009884,
-0.000926,
0
],
[
0.001303,
-0.005303,
0
],
[
0.003184,
-0.001105,
0
],
[
-0.000724,
0.005123,
0
],
[
-0.019298,
-0.02174,
0
],
[
-0.003518,
0.007193,
-0.003587
],
[
-0.003518,
0.007193,
0.003587
],
[
0.000366,
0.003873,
-0.001328
],
[
0.000366,
0.003873,
0.001328
],
[
-0.00529,
-0.003981,
0.000602
],
[
-0.00529,
-0.003981,
-0.000602
],
[
-0.010026,
0.002463,
0.003017
],
[
-0.010026,
0.002463,
-0.003017
],
[
-0.007126,
-0.001669,
0
],
[
-0.005417,
-0.00263,
0
],
[
0.000567,
0.0014,
0
],
[
-0.010602,
-0.003492,
0
],
[
-0.002607,
-0.001794,
0
],
[
-0.006852,
0.010632,
0
],
[
0.007932,
0.002406,
0
],
[
0.005538,
-0.002868,
0
],
[
0.001001,
-0.001225,
0.00229
],
[
0.001001,
-0.001225,
-0.00229
],
[
-0.009722,
0.017556,
-0.026288
],
[
-0.009722,
0.017556,
0.026288
],
[
-0.006281,
-0.004381,
0.000892
],
[
-0.006281,
-0.004381,
-0.000892
],
[
-0.010077,
0.012521,
0.023349
],
[
-0.010077,
0.012521,
-0.023349
],
[
-0.003426,
0.001633,
0
],
[
-0.000891,
0.001625,
0
],
[
-0.001001,
-0.002211,
0
],
[
-0.003001,
-0.012807,
0
],
[
-0.001864,
-0.006258,
0
],
[
-0.00278,
0.000748,
0
],
[
0.003334,
0.005712,
0
],
[
-0.003094,
0.021246,
0
],
[
-0.00122,
0.006438,
-0.000655
],
[
-0.00122,
0.006438,
0.000655
],
[
-0.012658,
0.024913,
-0.060704
],
[
-0.012658,
0.024913,
0.060704
],
[
-0.004051,
0.000509,
-0.000684
],
[
-0.004051,
0.000509,
0.000684
],
[
-0.009004,
0.011083,
-0.001811
],
[
-0.009004,
0.011083,
0.001811
],
[
-0.008184,
-0.005724,
0
],
[
-0.009699,
-0.005866,
0
],
[
0.004117,
0.010852,
0
],
[
-0.001877,
0.005468,
0
],
[
-0.007278,
-0.007043,
0
],
[
-0.008024,
0.003705,
0
],
[
0.005394,
0.007937,
0
],
[
0.003088,
0.007904,
0
],
[
-0.000729,
-0.003222,
-0.00103
],
[
-0.000729,
-0.003222,
0.00103
],
[
-0.001364,
0.004338,
0.000695
],
[
-0.001364,
0.004338,
-0.000695
],
[
-0.006268,
0.002773,
0.001726
],
[
-0.006268,
0.002773,
-0.001726
],
[
-0.005284,
0.007963,
-0.000882
],
[
-0.005284,
0.007963,
0.000882
],
[
0.002278,
0.000709,
0
],
[
0.000892,
-0.014481,
0
],
[
-0.010618,
0.008315,
0
],
[
-0.007219,
0.006148,
0
],
[
-0.002413,
-0.005441,
0
],
[
-0.00737,
-0.010995,
0
],
[
0.016513,
-0.002819,
0
],
[
-0.009984,
-0.005443,
0
],
[
-0.011674,
0.00931,
-0.000093
],
[
-0.011674,
0.00931,
0.000093
],
[
0.007995,
0.004877,
0.000579
],
[
0.007995,
0.004877,
-0.000579
],
[
-0.005014,
-0.004915,
-0.001275
],
[
-0.005014,
-0.004915,
0.001275
],
[
-0.020486,
0.021362,
0.054125
],
[
-0.020486,
0.021362,
-0.054125
]
] |
[] | null | null | null | null | null | null | 0.591942
| 0.017577
| null |
CO_5332330999946894007888496
|
533233099994689400788849611859144552885165726353347810737324483150631519438318863911526742304081958187361703950278855290550239046444748031308997971155837
|
12667842233038123283259915549505679471999293415761615443747431965022910796762226573216775842014172187407791627754260345363307819871899459486866558394938980
|
[
[
16.775576695,
0,
0
],
[
0,
10.220661,
0
],
[
0,
0,
10.099253046
]
] |
[
[
9.76993,
5.00535,
6.31203
],
[
0.02343,
6.23616,
1.26241
],
[
0.01277,
6.26364,
6.31203
],
[
8.43832,
6.17019,
1.26241
],
[
4.23916,
1.05854,
1.26241
],
[
4.25414,
1.03341,
6.31203
],
[
12.54872,
1.1323,
1.26241
],
[
12.3671,
1.26626,
6.31203
],
[
-0.02054,
4.0533,
3.79677
],
[
-0.02054,
4.0533,
8.8273
],
[
8.38079,
3.92906,
3.7649
],
[
8.38079,
3.92906,
8.85916
],
[
4.19742,
9.07381,
3.79537
],
[
4.19742,
9.07381,
8.8287
],
[
12.61543,
9.18643,
3.81737
],
[
12.61543,
9.18643,
8.8067
],
[
2.40668,
3.88237,
1.26241
],
[
2.40603,
3.90397,
6.31203
],
[
10.78368,
3.87537,
1.26241
],
[
6.64599,
8.92776,
1.26241
],
[
6.65834,
8.76386,
6.31203
],
[
15.03836,
9.10686,
1.26241
],
[
15.09234,
9.22258,
6.31203
],
[
2.43148,
6.2836,
3.77969
],
[
2.43148,
6.2836,
8.84437
],
[
10.92419,
6.29926,
3.71528
],
[
10.92419,
6.29926,
8.90879
],
[
6.60631,
1.07392,
3.81143
],
[
6.60631,
1.07392,
8.81264
],
[
14.92661,
1.31062,
3.79256
],
[
14.92661,
1.31062,
8.8315
],
[
5.97015,
3.89485,
1.26241
],
[
5.97356,
3.89822,
6.31203
],
[
14.32343,
3.97955,
1.26241
],
[
14.25234,
4.02531,
6.31203
],
[
1.82531,
9.02708,
1.26241
],
[
1.79067,
9.05271,
6.31203
],
[
10.20729,
8.97307,
1.26241
],
[
10.20515,
8.81562,
6.31203
],
[
6.07145,
6.26296,
3.84482
],
[
6.07145,
6.26296,
8.77925
],
[
14.42275,
6.39177,
3.79304
],
[
14.42275,
6.39177,
8.83103
],
[
1.77486,
1.21008,
3.78558
],
[
1.77486,
1.21008,
8.83848
],
[
10.13229,
1.12963,
3.8198
],
[
10.13229,
1.12963,
8.80427
],
[
-0.02972,
2.06787,
1.26241
],
[
16.72854,
2.10811,
6.31203
],
[
8.36962,
1.96217,
1.26241
],
[
8.30075,
1.73692,
6.31203
],
[
4.22688,
7.10052,
1.26241
],
[
4.08226,
7.10923,
6.31203
],
[
12.65944,
7.1729,
1.26241
],
[
12.82934,
7.32996,
6.31203
],
[
0.05521,
8.24447,
3.77187
],
[
0.05521,
8.24447,
8.8522
],
[
8.46773,
8.07991,
3.76005
],
[
8.46773,
8.07991,
8.86402
],
[
4.20587,
3.04448,
3.78555
],
[
4.20587,
3.04448,
8.83851
],
[
12.49629,
3.14492,
3.76721
],
[
12.49629,
3.14492,
8.85686
],
[
-0.00863,
3.86105,
1.26241
],
[
16.75519,
3.89288,
6.31203
],
[
8.36217,
3.76052,
1.26241
],
[
8.1869,
3.46688,
6.31203
],
[
4.22809,
8.89717,
1.26241
],
[
4.18433,
8.90311,
6.31203
],
[
12.62975,
8.96114,
1.26241
],
[
12.70942,
9.11439,
6.31203
],
[
0.03311,
6.44687,
3.76268
],
[
0.03311,
6.44687,
8.86139
],
[
8.51366,
6.29381,
3.83094
],
[
8.51366,
6.29381,
8.79313
],
[
4.19463,
1.24707,
3.78003
],
[
4.19463,
1.24707,
8.84403
],
[
12.52573,
1.34382,
3.78148
],
[
12.52573,
1.34382,
8.84259
],
[
1.57822,
1.30558,
1.26241
],
[
1.53701,
1.30543,
6.31203
],
[
9.97971,
1.22958,
1.26241
],
[
9.87355,
0.95543,
6.31203
],
[
5.83946,
6.35787,
1.26241
],
[
5.59279,
6.29795,
6.31203
],
[
14.27956,
6.46818,
1.26241
],
[
14.38814,
6.49641,
6.31203
],
[
1.67963,
8.95289,
3.77993
],
[
1.67963,
8.95289,
8.84414
],
[
10.06142,
8.85143,
3.76061
],
[
10.06142,
8.85143,
8.86345
],
[
5.8115,
3.78544,
3.78082
],
[
5.8115,
3.78544,
8.84324
],
[
14.11745,
3.90515,
3.78929
],
[
14.11745,
3.90515,
8.83478
],
[
6.76718,
1.19874,
1.26241
],
[
6.68412,
1.0024,
6.31203
],
[
15.11949,
1.35929,
1.26241
],
[
15.11082,
1.41926,
6.31203
],
[
2.60569,
6.37351,
1.26241
],
[
2.4748,
6.38692,
6.31203
],
[
11.06093,
6.3805,
1.26241
],
[
11.28593,
6.62389,
6.31203
],
[
6.83095,
8.78041,
3.78629
],
[
6.83095,
8.78041,
8.83778
],
[
15.24306,
9.03196,
3.78096
],
[
15.24306,
9.03196,
8.84311
],
[
2.58863,
3.79261,
3.79099
],
[
2.58863,
3.79261,
8.83308
],
[
10.8762,
3.86288,
3.82629
],
[
10.8762,
3.86288,
8.79778
]
] |
[
true,
true,
true
] |
Ca47Mn16O48
|
Ca47Mn16O48
|
A48B47C16
|
[
"Ca",
"Mn",
"O"
] |
[
0.42342342342342343,
0.14414414414414414,
0.43243243243243246
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__Ca3MnN3__NEB__NEB1_2__02_37"
] | null |
data/MD/9899/MD_6344683507399368696039899.json
| null | null | null |
{"input": {"incar": "System = NEB_12\n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 47*1 16*3 48*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES=3\nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\n#SIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack\n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE N 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "634468350739936869603989951972672352342396719999553646562015336074315485026993280464794176607961774745121046897921804919487956053801744315521953169346704", "id": "MD_6344683507399368696039899"}
|
PO_1002275310492512160499895
|
1002275310492512160499895351456163196922783343718212674766223544392888821928083946124727152650082339314094464046571704445422786183924436390375683437388204
| 2025-04-16T15:43:44
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -459.285506
|
[
[
0.279564,
0.091998,
-0.042924
],
[
-0.022358,
-0.000228,
0.001311
],
[
-0.007512,
0.001398,
-0.006158
],
[
-0.006734,
-0.001825,
0.001085
],
[
0.000103,
0.005505,
0.012399
],
[
-0.002111,
0.034276,
0.000339
],
[
0.012752,
-0.007954,
-0.003328
],
[
-0.009015,
-0.007147,
-0.012647
],
[
0.000491,
-0.00105,
0.004917
],
[
-0.008442,
0.000069,
-0.009205
],
[
-0.002044,
-0.001291,
0.012689
],
[
-0.002005,
0.001849,
0.00535
],
[
-0.007103,
-0.003327,
-0.009413
],
[
-0.00215,
-0.000286,
-0.00659
],
[
-0.00421,
-0.004155,
0.006251
],
[
0.004583,
0.000371,
-0.00037
],
[
-0.002939,
0.001746,
0.005533
],
[
0.017065,
0.038696,
0.008932
],
[
0.019945,
-0.037398,
-0.002483
],
[
-0.047158,
0.000051,
0.000554
],
[
0.008232,
-0.016046,
-0.001286
],
[
-0.04008,
-0.011996,
-0.001209
],
[
0.012581,
0.035551,
-0.010574
],
[
-0.040369,
-0.008453,
-0.000079
],
[
0.011293,
0.037291,
-0.00387
],
[
0.023877,
-0.035386,
-0.002026
],
[
-0.023275,
0.022129,
-0.000432
],
[
-0.002278,
-0.060756,
-0.000872
],
[
0.031793,
0.016788,
0.000549
],
[
-0.012696,
-0.047912,
0.013049
],
[
0.005648,
-0.005841,
0.009611
],
[
-0.025615,
0.000169,
0.003436
],
[
0.029642,
0.01678,
-0.004658
],
[
-0.032013,
0.030412,
0.002892
],
[
-0.002449,
-0.013739,
0.004761
],
[
0.02716,
0.000906,
0.021651
],
[
-0.026825,
0.022739,
0.012978
],
[
-0.01695,
-0.011575,
-0.004732
],
[
-0.00996,
0.020725,
-0.002894
],
[
-0.02,
-0.025693,
0.014437
],
[
0.013196,
-0.000647,
0.01145
],
[
-0.013575,
-0.023489,
-0.003291
],
[
0.022638,
-0.006834,
0.001898
],
[
-0.010918,
0.019023,
0.004364
],
[
-0.00757,
0.013662,
0.01609
],
[
0.002666,
-0.04178,
-0.007946
],
[
-0.028061,
0.001811,
0.000921
],
[
0.000328,
-0.024289,
-0.001833
],
[
-0.020194,
0.009668,
-0.002782
],
[
0.015022,
0.006501,
-0.018106
],
[
-0.005906,
0.00472,
0.002466
],
[
0.015481,
0.024574,
0.002509
],
[
-0.005028,
-0.011352,
0.011863
],
[
0.000614,
-0.002606,
0.008842
],
[
-0.002634,
-0.004087,
-0.003578
],
[
-0.005275,
0.001402,
0.002285
],
[
-0.004086,
0.001611,
0.004663
],
[
-0.001111,
-0.000045,
0.006335
],
[
-0.005752,
0.001672,
-0.001689
],
[
-0.006035,
-0.003528,
-0.001379
],
[
0.002437,
0.003432,
0.000856
],
[
0.003525,
-0.010157,
0.004027
],
[
-0.012367,
-0.019903,
-0.00235
],
[
0.027476,
-0.000228,
0.008986
],
[
-0.003465,
0.001243,
0.00086
],
[
-0.024577,
0.014459,
-0.012055
],
[
0.012486,
-0.004781,
-0.036139
],
[
-0.054086,
-0.025391,
-0.018437
],
[
-0.008156,
0.006944,
-0.001438
],
[
-0.001701,
-0.004766,
0.001107
],
[
-0.003816,
-0.004227,
0.004528
]
] |
[] | null | null | null | null | null | null | 0.297426
| 0.026703
| null |
CO_1339475992016430281541596
|
13394759920164302815415966528748928909877895794819491865068156092803415857333732556246504365355009687649967723202863521088475721178697279096350027458812270
|
2026077859494028349918307297010944286311878313447647331842802958725791438367677569430975605986138054389136529374442613296229384748802740817007244920354807
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
2.60568,
1.80092,
8.17748
],
[
7.56084,
2.18965,
7.91994
],
[
-1.81746,
5.35701,
7.92989
],
[
1.89504,
5.59648,
7.89383
],
[
5.63217,
5.35589,
7.97244
],
[
-3.76327,
8.46384,
7.8553
],
[
-0.01277,
8.81915,
8.01741
],
[
3.92228,
8.85443,
8.00741
],
[
1.91102,
1.07353,
2.41006
],
[
5.6822,
1.11095,
2.29654
],
[
9.46244,
1.10536,
2.35533
],
[
0.0147,
4.40481,
2.41918
],
[
3.78685,
4.38161,
2.37212
],
[
7.576,
4.338,
2.38109
],
[
-1.89235,
7.61413,
2.3261
],
[
1.92319,
7.67591,
2.3547
],
[
5.68443,
7.63209,
2.32415
],
[
-0.03686,
0.09607,
4.96307
],
[
-1.69156,
9.70502,
4.91898
],
[
1.76351,
9.76977,
4.93642
],
[
-1.72598,
3.19425,
4.99601
],
[
1.78308,
3.20628,
4.96537
],
[
5.64143,
3.36194,
4.98643
],
[
7.44961,
6.44967,
4.96698
],
[
0.0377,
6.73466,
4.95456
],
[
3.88739,
6.47557,
4.97745
],
[
0.08032,
0.07421,
10.53435
],
[
-1.90509,
9.69292,
10.60934
],
[
7.67638,
0.09399,
10.58006
],
[
-1.79982,
3.16469,
10.5629
],
[
1.88592,
3.55293,
10.72538
],
[
5.57709,
3.23584,
10.57188
],
[
-3.71725,
6.50375,
10.59044
],
[
-0.09264,
6.58341,
10.57856
],
[
3.84148,
6.51511,
10.57144
],
[
1.98629,
0.98399,
5.60701
],
[
5.6703,
1.15066,
5.83004
],
[
9.35561,
1.03025,
5.76835
],
[
0.03215,
4.50068,
5.7438
],
[
3.69867,
4.31851,
5.82853
],
[
7.6281,
4.29085,
5.78514
],
[
-1.94948,
7.5675,
5.79776
],
[
1.98931,
7.64229,
5.81267
],
[
5.6737,
7.68525,
5.81865
],
[
0.10366,
2.19685,
0.3287
],
[
3.68672,
2.13102,
0.2078
],
[
7.54894,
2.22699,
0.29643
],
[
-1.86956,
5.39027,
0.29542
],
[
1.88167,
5.67796,
0.3491
],
[
5.69764,
5.42345,
0.26242
],
[
-3.79078,
8.66375,
0.30861
],
[
0.07922,
8.77872,
0.20105
],
[
3.86301,
8.74244,
0.18922
],
[
5.65633,
9.79537,
3.08836
],
[
-1.82549,
9.78516,
3.04887
],
[
7.55696,
0.02847,
3.0629
],
[
-1.85711,
3.27193,
3.12157
],
[
1.90954,
3.28777,
3.09041
],
[
5.65736,
3.27268,
3.10667
],
[
7.55747,
6.52656,
3.0965
],
[
0.02072,
6.61046,
3.08358
],
[
3.80405,
6.56073,
3.10374
],
[
-5.39211,
9.72991,
8.71975
],
[
-2.01785,
9.6818,
8.73177
],
[
7.60493,
0.01556,
8.70788
],
[
9.26657,
3.33687,
8.79151
],
[
1.872,
3.66039,
8.92051
],
[
5.75504,
3.27632,
8.76299
],
[
7.5736,
6.38832,
8.71494
],
[
-0.01478,
6.62363,
8.70668
],
[
3.8282,
6.62174,
8.69935
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__02_72"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_4909073681045014905566971
|
4909073681045014905566971792471259822874178064934095541473563585177885796924929279572075399365598821863710050775611000313553298972664108884061075252994246
| 2025-04-16T21:13:01
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -927.819675
|
[
[
-0.014234,
0.018636,
0.001542
],
[
-0.001166,
0.00064,
0.000593
],
[
-0.003772,
0.001176,
0.001504
],
[
-0.002045,
0.006429,
-0.001851
],
[
-0.186097,
-0.151685,
-0.001112
],
[
0.004792,
-0.001585,
-0.000574
],
[
0.004056,
-0.004005,
-0.00311
],
[
-0.000587,
-0.002142,
0.033447
],
[
-0.007567,
0.002046,
-0.000663
],
[
-0.002416,
-0.003854,
0.013595
],
[
-0.002989,
-0.00377,
-0.009794
],
[
0.00359,
0.013261,
0.01892
],
[
0.007601,
-0.001318,
0.038789
],
[
0.000381,
0.007955,
0.005702
],
[
0.005175,
0.003626,
0.030177
],
[
0.013077,
0.000175,
0.082702
],
[
0.004861,
0.003173,
0.000307
],
[
-0.000274,
0.006278,
0.005836
],
[
0.001116,
-0.003059,
0.003082
],
[
0.004243,
-0.005075,
0.134474
],
[
0.000877,
0.005237,
0.007944
],
[
0.001913,
-0.000297,
-0.007271
],
[
0.0076,
-0.001506,
-0.025075
],
[
-0.018307,
-0.009713,
0.022439
],
[
0.022681,
0.001907,
-0.020254
],
[
-0.00374,
-0.000433,
0.003178
],
[
0.001468,
0.001605,
0.001323
],
[
0.00802,
0.006984,
-0.010789
],
[
-0.014421,
-0.009801,
0.010434
],
[
0.002974,
0.010166,
-0.008798
],
[
0.005992,
0.020043,
-0.014769
],
[
0.000767,
-0.018231,
-0.016247
],
[
-0.004819,
-0.013181,
-0.004675
],
[
0.00199,
0.012756,
-0.015361
],
[
0.002417,
0.004773,
-0.008573
],
[
0.019562,
0.008234,
0.004502
],
[
-0.004729,
0.013945,
-0.033051
],
[
0.003863,
-0.007843,
0.012028
],
[
0.003687,
-0.000727,
0.000705
],
[
-0.009093,
-0.030313,
-0.021545
],
[
-0.002465,
0.001916,
-0.00659
],
[
-0.003333,
0.007776,
-0.004694
],
[
0.001004,
0.000203,
0.000208
],
[
-0.008853,
0.016874,
-0.016929
],
[
0.011204,
-0.005179,
-0.034747
],
[
-0.000497,
0.008631,
-0.003825
],
[
0.000953,
0.000299,
-0.022319
],
[
-0.00194,
0.002624,
-0.063492
],
[
0.016784,
-0.002367,
-0.007787
],
[
-0.000063,
0.001659,
-0.007001
],
[
0.00024,
0.002079,
-0.007605
],
[
0.015034,
-0.004475,
-0.112901
],
[
-0.033838,
0.001529,
0.002748
],
[
0.002835,
0.00271,
0.014598
],
[
0.005361,
-0.005684,
0.006765
],
[
-0.025322,
-0.007842,
0.028624
],
[
0.000677,
0.002944,
-0.00217
],
[
0.000573,
-0.003808,
-0.00759
],
[
0.00069,
0.0009,
0.000109
],
[
0.005276,
0.01757,
0.008124
],
[
-0.001544,
-0.00144,
0.004071
],
[
-0.01052,
0.005654,
0.009632
],
[
-0.000032,
-0.012275,
0.002902
],
[
-0.003047,
-0.002162,
0.023383
],
[
0.002741,
-0.00119,
-0.000384
],
[
0.002797,
-0.002801,
-0.000624
],
[
-0.000972,
0.001625,
-0.002384
],
[
0.008426,
0.013528,
-0.02618
],
[
0.005362,
0.012629,
0.012294
],
[
0.005423,
0.009163,
-0.004701
],
[
0.006942,
0.000379,
-0.000156
],
[
0.000396,
-0.006435,
-0.001565
],
[
-0.001767,
0.001698,
-0.0036
],
[
0.00636,
-0.013214,
0.009167
],
[
0.008635,
0.001529,
-0.008888
],
[
0.007586,
-0.002471,
0.008718
],
[
0.028795,
0.000004,
-0.02153
],
[
0.006916,
0.01579,
-0.00674
],
[
0.007642,
0.00391,
0.001926
],
[
0.005338,
0.024793,
0.008311
],
[
-0.008909,
-0.009987,
0.001803
],
[
-0.001293,
0.004985,
-0.002592
],
[
-0.000649,
-0.001326,
-0.004609
],
[
0.004104,
-0.006424,
0.004664
],
[
-0.000525,
0.002285,
-0.005412
],
[
0.003676,
0.000363,
0.003552
],
[
-0.004204,
0.003206,
-0.000263
],
[
0.001157,
-0.000372,
-0.003053
],
[
-0.00365,
-0.00125,
-0.002525
],
[
-0.003171,
0.001506,
-0.00186
],
[
-0.001494,
0.009431,
-0.007907
],
[
-0.011434,
0.001006,
0.015793
],
[
-0.000759,
0.037513,
-0.026455
],
[
0.002005,
0.004624,
0.002062
],
[
0.000264,
0.007967,
0.000387
],
[
0.002111,
-0.027483,
0.043313
],
[
-0.023001,
0.000577,
0.013126
],
[
0.002601,
0.001948,
-0.004366
],
[
-0.001258,
0.000913,
-0.00046
],
[
0.006599,
-0.008412,
-0.016468
],
[
0.025011,
-0.0025,
-0.000035
],
[
0.00062,
-0.008942,
0.004109
],
[
0.004422,
-0.000634,
0.000742
],
[
0.033077,
0.005589,
0.01234
],
[
0.014504,
0.00439,
-0.003952
],
[
0.00082,
0.00268,
-0.000146
],
[
-0.001677,
-0.001283,
-0.00221
],
[
-0.001541,
-0.001896,
-0.015968
],
[
0.002504,
0.005107,
0.007473
],
[
0.005474,
0.004498,
-0.000082
],
[
0.008413,
0.009807,
-0.001121
],
[
-0.002777,
0.002465,
-0.002194
],
[
-0.002036,
-0.002403,
-0.005363
],
[
-0.003171,
-0.007627,
0.000551
],
[
-0.000447,
0.002307,
-0.005309
],
[
0.00857,
-0.002182,
0.008004
],
[
0.014985,
0.001506,
-0.003827
],
[
0.004872,
0.005299,
0.002508
],
[
-0.000036,
-0.00483,
-0.001136
]
] |
[] | null | null | null | null | null | null | 0.240087
| 0.019009
| null |
CO_4737064911251307329017937
|
4737064911251307329017937773226772162459090847672590720256587692061177633190003271207055990958104024921066955629251957136696927808076360935794669514893827
|
9047367392787844802374128927556467404121742872713553936618063124769384946355004596087850026165305595801424373715000100561033341223890852357878174540547089
|
[
[
12.558644885,
-0.036274719,
-0.063954091
],
[
0.261561646,
12.639507507,
0.080863947
],
[
-0.602779187,
-1.254220326,
10.713810184
]
] |
[
[
3.25508,
3.06203,
0.04681
],
[
8.79778,
1.86355,
10.60528
],
[
3.31735,
9.45155,
0.08568
],
[
8.94511,
8.22569,
10.69588
],
[
-0.02842,
2.83169,
5.35628
],
[
2.95688,
8.82556,
5.43285
],
[
9.27326,
8.82282,
5.34524
],
[
1.35991,
1.33634,
2.32292
],
[
7.63896,
1.30561,
2.26118
],
[
1.49431,
7.63855,
2.33385
],
[
7.78063,
7.59555,
2.25341
],
[
1.19429,
0.56381,
7.72742
],
[
7.4533,
0.62968,
7.45046
],
[
1.26524,
6.90282,
7.74641
],
[
7.55047,
6.89145,
7.61434
],
[
4.54121,
4.3918,
3.18577
],
[
10.77326,
4.43271,
2.94109
],
[
4.70012,
10.76791,
3.17504
],
[
10.98351,
10.75351,
3.06786
],
[
4.35267,
3.73718,
8.45018
],
[
10.65689,
3.70521,
8.37283
],
[
4.46651,
10.07315,
8.50715
],
[
10.75921,
10.03852,
8.4231
],
[
1.4418,
4.48635,
2.69793
],
[
7.68516,
4.45545,
2.62385
],
[
1.57428,
10.78613,
2.82242
],
[
7.85807,
10.7711,
2.74548
],
[
1.20206,
3.75791,
8.25679
],
[
7.48024,
3.72332,
7.95239
],
[
1.31392,
10.05613,
8.199
],
[
7.60818,
10.08392,
8.04558
],
[
4.51581,
1.29007,
2.72581
],
[
10.81283,
1.28358,
2.57819
],
[
4.64301,
7.58687,
2.72308
],
[
10.92342,
7.59362,
2.58409
],
[
4.28976,
0.55918,
7.99797
],
[
10.58131,
0.56871,
7.8896
],
[
4.39745,
6.89655,
8.04181
],
[
10.66985,
6.8767,
7.97565
],
[
1.27149,
1.48105,
3.9407
],
[
7.6983,
1.35848,
3.84586
],
[
1.56599,
7.68139,
3.95801
],
[
7.91008,
7.63896,
3.87162
],
[
1.23239,
0.59648,
9.3533
],
[
7.53039,
0.66076,
9.07564
],
[
1.35505,
6.97151,
9.36782
],
[
7.64314,
6.97045,
9.23575
],
[
4.45825,
4.34953,
1.56438
],
[
10.75421,
4.36114,
1.3179
],
[
4.60521,
10.696,
1.55441
],
[
10.89281,
10.68312,
1.44582
],
[
4.22651,
3.71398,
6.87021
],
[
10.86401,
3.64763,
6.76151
],
[
4.33093,
10.01318,
6.88957
],
[
10.68935,
9.9542,
6.80098
],
[
1.46398,
5.75954,
1.83896
],
[
7.75071,
5.72874,
1.73884
],
[
1.7069,
12.07567,
2.00213
],
[
7.99827,
12.05213,
1.90023
],
[
1.27296,
4.98669,
7.32586
],
[
7.5953,
5.02273,
7.13716
],
[
1.39107,
11.31985,
7.33224
],
[
7.71841,
11.33378,
7.16143
],
[
1.46675,
3.27665,
1.69868
],
[
7.68867,
3.23673,
1.62229
],
[
1.63217,
9.60211,
1.79172
],
[
7.89216,
9.57506,
1.7258
],
[
1.19753,
2.53422,
7.27519
],
[
7.45094,
2.51199,
6.99608
],
[
1.36857,
8.85518,
7.19142
],
[
7.64196,
8.8593,
7.06282
],
[
4.39943,
0.00118,
3.55605
],
[
10.70209,
0.01037,
3.42855
],
[
4.53145,
6.32111,
3.58189
],
[
10.8177,
6.31318,
3.42805
],
[
4.23223,
-0.69455,
8.91462
],
[
10.56966,
-0.70959,
8.75487
],
[
4.27702,
5.62875,
8.90724
],
[
10.5285,
5.59907,
8.81445
],
[
4.52387,
2.51232,
3.66633
],
[
10.88244,
2.49993,
3.56955
],
[
4.60895,
8.79564,
3.7253
],
[
10.8754,
8.78056,
3.60595
],
[
4.27142,
1.78618,
8.99066
],
[
10.54503,
1.75803,
8.92039
],
[
4.35947,
8.1038,
9.04866
],
[
10.61111,
8.0747,
8.98767
],
[
5.76882,
1.29344,
1.80748
],
[
12.06401,
1.29721,
1.66841
],
[
5.89498,
7.67385,
1.83407
],
[
12.19104,
7.68722,
1.72246
],
[
5.54127,
0.59353,
7.10832
],
[
11.86853,
0.68524,
7.01135
],
[
5.66189,
6.95312,
7.17159
],
[
11.96261,
6.92662,
7.1397
],
[
0.15398,
4.40659,
3.59268
],
[
6.44135,
4.42039,
3.5237
],
[
0.28909,
10.71194,
3.6645
],
[
6.58761,
10.71211,
3.60711
],
[
-0.06716,
3.74382,
9.13254
],
[
6.22434,
3.72005,
8.86917
],
[
0.05196,
9.95877,
9.06937
],
[
6.35366,
10.00905,
8.93234
],
[
2.63059,
4.40601,
3.67891
],
[
8.94299,
4.37766,
3.52284
],
[
2.77415,
10.63788,
3.82519
],
[
9.06946,
10.63622,
3.73362
],
[
2.44016,
3.64434,
9.19807
],
[
8.71057,
3.59378,
8.92788
],
[
2.54025,
9.96948,
9.17605
],
[
8.82718,
9.98756,
9.03576
],
[
3.29126,
1.39886,
1.73738
],
[
9.57503,
1.44731,
1.63217
],
[
3.42646,
7.70415,
1.734
],
[
9.70643,
7.70167,
1.59749
],
[
3.0247,
0.5959,
7.10458
],
[
9.35149,
0.62813,
6.9576
],
[
3.17467,
7.00965,
7.06238
],
[
9.4775,
7.01678,
6.96301
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__06_1"
] | null |
data/MD/3484/MD_6739348826143086842023484.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=120#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nLCLIMB= TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6739348826143086842023484213199332429855933502314844933045973481721242986516390639567249961916388531486663049821852876253426551643818487932027431308400258", "id": "MD_6739348826143086842023484"}
|
PO_4912975973873788632552720
|
4912975973873788632552720381213377444426661553254225375232291887812319101743157220124123013487832366412784565380459162218908573297976992344705021961589446
| 2025-04-16T18:08:07
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.762593
|
[
[
0.013935,
-0.020236,
-0.003948
],
[
0.016689,
-0.020665,
-0.00744
],
[
0.017311,
-0.019324,
-0.001626
],
[
0.010153,
-0.01141,
-0.003823
],
[
0.052925,
0.059875,
0.001812
],
[
-0.019481,
0.021758,
0.004475
],
[
-0.014219,
0.015547,
0.003996
],
[
0.000582,
0.001038,
-0.003735
],
[
-0.000005,
0.002091,
0.039028
],
[
-0.001881,
0.004955,
0.003323
],
[
-0.003845,
0.004505,
-0.002205
],
[
-0.001623,
-0.004776,
-0.003735
],
[
-0.000017,
-0.003852,
0.001127
],
[
0.001578,
-0.002892,
-0.005195
],
[
0.001903,
-0.00397,
0.002097
],
[
-0.001373,
-0.003018,
0.005877
],
[
-0.005289,
-0.008206,
-0.000375
],
[
0.000179,
-0.001636,
0.000946
],
[
-0.001809,
-0.005326,
0.001026
],
[
0.00141,
0.00312,
0.013329
],
[
-0.00005,
0.003874,
-0.00005
],
[
0.00044,
0.004717,
0.005403
],
[
0.001945,
0.004302,
0.00535
],
[
-0.000705,
0.001553,
-0.00393
],
[
-0.000677,
0.001394,
-0.003404
],
[
-0.001706,
-0.000731,
-0.005868
],
[
-0.000081,
0.001838,
-0.004955
],
[
0.003715,
0.005082,
0.019054
],
[
0.002251,
-0.000613,
0.003429
],
[
-0.003022,
-0.003819,
0.009674
],
[
0.001362,
-0.001375,
0.005172
],
[
-0.002671,
-0.00242,
0.000948
],
[
-0.000884,
0.001768,
0.020654
],
[
-0.002732,
0.000788,
0.006965
],
[
-0.002341,
-0.005412,
0.005544
],
[
-0.003833,
-0.002507,
-0.003981
],
[
0.007322,
0.005623,
-0.015365
],
[
0.000492,
0.004884,
-0.007004
],
[
0.000694,
0.000277,
-0.00332
],
[
0.015458,
0.003451,
0.002556
],
[
-0.014059,
0.008461,
-0.033177
],
[
-0.003114,
0.00536,
-0.002698
],
[
-0.001059,
0.003549,
0.001993
],
[
-0.005455,
-0.006868,
0.005331
],
[
-0.000034,
-0.009458,
-0.010128
],
[
0.001721,
-0.003853,
0.012786
],
[
-0.00043,
-0.005498,
-0.005191
],
[
-0.004253,
-0.001628,
-0.012982
],
[
-0.001196,
-0.017631,
0.002351
],
[
0.000009,
-0.005479,
-0.001913
],
[
-0.000905,
-0.00742,
-0.002838
],
[
-0.009842,
0.003396,
-0.003815
],
[
0.010557,
0.018062,
0.002676
],
[
-0.004756,
0.006442,
0.000753
],
[
0.004659,
-0.003101,
-0.009341
],
[
-0.011157,
0.00136,
-0.002428
],
[
-0.012447,
0.003617,
-0.001017
],
[
-0.014491,
0.001889,
-0.005786
],
[
-0.008461,
0.005551,
-0.000248
],
[
0.007615,
-0.005435,
0.013395
],
[
0.006952,
-0.000698,
-0.001483
],
[
-0.007723,
-0.007643,
0.008764
],
[
0.005264,
-0.001814,
-0.007006
],
[
0.007946,
0.003262,
-0.005346
],
[
-0.000651,
0.002054,
-0.014656
],
[
0.008605,
0.000873,
-0.008281
],
[
0.005512,
0.001568,
-0.008035
],
[
0.018783,
0.005169,
0.028938
],
[
-0.006565,
-0.006795,
-0.002422
],
[
-0.008316,
-0.002271,
0.011943
],
[
-0.004289,
-0.004073,
0.006897
],
[
0.009157,
-0.004164,
-0.002245
],
[
0.000684,
-0.011552,
0.001344
],
[
0.007911,
-0.00352,
0.00212
],
[
0.004324,
-0.005071,
-0.00686
],
[
-0.005105,
-0.000237,
0.005338
],
[
0.014347,
0.007252,
-0.021434
],
[
-0.002247,
0.00788,
-0.000705
],
[
-0.009026,
0.005702,
0.001563
],
[
-0.01114,
-0.002066,
-0.002079
],
[
-0.002862,
-0.008216,
0.02369
],
[
-0.013038,
-0.001452,
0.008663
],
[
-0.010182,
-0.01028,
0.004579
],
[
-0.004585,
0.002978,
-0.009879
],
[
0.007403,
0.002826,
-0.015594
],
[
0.008904,
0.004112,
-0.007478
],
[
0.003102,
0.000416,
-0.007891
],
[
-0.002331,
0.007692,
-0.006805
],
[
-0.006048,
0.012284,
0.014025
],
[
-0.006401,
0.014393,
0.00645
],
[
-0.007179,
0.008626,
0.003735
],
[
0.001774,
-0.009569,
-0.007018
],
[
0.007838,
0.017123,
-0.024981
],
[
0.002125,
-0.005928,
-0.007464
],
[
0.00095,
-0.011427,
0.001295
],
[
0.00372,
-0.007034,
-0.006782
],
[
0.000462,
-0.011418,
-0.007517
],
[
0.001492,
-0.014829,
-0.007067
],
[
-0.00227,
-0.011214,
-0.003101
],
[
-0.000272,
0.009033,
0.012625
],
[
-0.003382,
0.004283,
0.001276
],
[
-0.002688,
-0.002602,
0.012497
],
[
-0.001879,
0.010224,
0.003794
],
[
-0.004951,
0.006706,
-0.004496
],
[
-0.009132,
-0.000583,
-0.013233
],
[
-0.00312,
0.009692,
-0.007816
],
[
-0.001881,
0.003651,
-0.003831
],
[
0.004853,
0.011548,
0.030774
],
[
0.002981,
-0.007919,
0.000534
],
[
-0.000564,
-0.005781,
0.006749
],
[
0.003496,
0.001855,
0.002624
],
[
-0.002107,
-0.011525,
-0.003752
],
[
-0.000265,
0.00195,
0.015258
],
[
-0.001106,
-0.007936,
0.006433
],
[
-0.001285,
-0.007563,
0.002411
],
[
-0.008029,
-0.012924,
-0.006674
],
[
-0.005443,
0.002659,
-0.013581
],
[
0.000562,
0.008134,
-0.002978
],
[
0.00191,
0.002583,
-0.00538
]
] |
[] | null | null | null | null | null | null | 0.079933
| 0.012906
| null |
CO_1015828209349359090759415
|
10158282093493590907594157121564989895781266510558989732499941421978841138383445287816371840778950273745436616549170786314911547374920932878223324907603779
|
9449175660510711948510711653977978370689488142417502792984209055718822374684198435856025682207144577912707904629809908659765031302287677463545687425990934
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.27215,
3.15735,
0.06545
],
[
8.57557,
1.97784,
10.08076
],
[
3.39353,
9.28098,
0.00927
],
[
8.85402,
8.05815,
10.06327
],
[
11.96121,
2.14763,
4.95828
],
[
2.87061,
8.87138,
5.11753
],
[
9.25317,
8.818,
5.00357
],
[
1.33272,
1.2547,
2.10339
],
[
7.59797,
1.19837,
2.10292
],
[
1.44934,
7.53388,
2.16314
],
[
7.7212,
7.47188,
2.08163
],
[
1.19811,
0.52852,
7.33068
],
[
7.38909,
0.58799,
6.98215
],
[
1.22915,
6.80348,
7.23088
],
[
7.46971,
6.80544,
7.05702
],
[
4.52261,
4.35765,
3.20806
],
[
10.74066,
4.45218,
2.80835
],
[
4.71492,
10.70371,
2.97191
],
[
10.95859,
10.72177,
2.77213
],
[
4.32717,
3.70456,
7.90268
],
[
10.57061,
3.66437,
7.91211
],
[
4.46022,
10.02602,
8.07298
],
[
10.71748,
9.97603,
8.01034
],
[
1.39437,
4.37005,
2.7096
],
[
7.65965,
4.41073,
2.63034
],
[
1.58555,
10.71834,
2.53792
],
[
7.80681,
10.67299,
2.5118
],
[
1.17471,
3.68791,
7.6633
],
[
7.42185,
3.69486,
7.40208
],
[
1.31053,
9.98753,
7.79924
],
[
7.55687,
10.00564,
7.56611
],
[
4.50213,
1.26305,
2.63875
],
[
10.70851,
1.23733,
2.18391
],
[
4.60679,
7.48179,
2.60055
],
[
10.89421,
7.54197,
2.35091
],
[
4.27849,
0.54141,
7.56985
],
[
10.47065,
0.51642,
7.55916
],
[
4.36753,
6.83103,
7.50776
],
[
10.61728,
6.80893,
7.4735
],
[
1.15486,
1.25009,
3.71711
],
[
7.73839,
1.13528,
3.68765
],
[
1.44777,
7.65037,
3.7844
],
[
7.85037,
7.52185,
3.70016
],
[
1.20558,
0.59515,
8.9552
],
[
7.41549,
0.65152,
8.60646
],
[
1.29426,
6.81088,
8.85577
],
[
7.51034,
6.81523,
8.68279
],
[
4.48601,
4.37038,
1.58078
],
[
10.71587,
4.49076,
1.18071
],
[
4.679,
10.64662,
1.34724
],
[
10.89372,
10.675,
1.14833
],
[
4.26344,
3.70349,
6.31264
],
[
10.6618,
3.55083,
6.294
],
[
4.35604,
10.00987,
6.45237
],
[
10.71672,
9.94434,
6.38475
],
[
1.36053,
5.64363,
1.84358
],
[
7.6971,
5.59624,
1.62092
],
[
1.71303,
11.94942,
1.63355
],
[
7.89245,
11.8963,
1.58514
],
[
1.28825,
4.92804,
6.76623
],
[
7.55196,
4.96083,
6.5433
],
[
1.45757,
11.21603,
6.88365
],
[
7.71375,
11.22605,
6.65097
],
[
1.45169,
3.20145,
1.66176
],
[
7.685,
3.14957,
1.68942
],
[
1.63966,
9.47526,
1.58989
],
[
7.81661,
9.4284,
1.55634
],
[
1.0908,
2.44716,
6.71171
],
[
7.38354,
2.45669,
6.48767
],
[
1.2768,
8.77589,
6.81147
],
[
7.52598,
8.77405,
6.59768
],
[
4.40736,
-0.02383,
3.47067
],
[
10.68398,
0.05587,
3.18154
],
[
4.49653,
6.29026,
3.55539
],
[
10.87582,
6.32473,
3.2825
],
[
4.18866,
-0.67099,
8.53539
],
[
10.40281,
-0.72282,
8.46038
],
[
4.20759,
5.58048,
8.39646
],
[
10.46318,
5.54926,
8.33639
],
[
4.53955,
2.46912,
3.59226
],
[
10.66256,
2.48693,
3.12263
],
[
4.58552,
8.75757,
3.51014
],
[
10.85926,
8.78312,
3.30383
],
[
4.32202,
1.79409,
8.5238
],
[
10.45617,
1.74883,
8.52665
],
[
4.40664,
8.03641,
8.50969
],
[
10.61891,
8.00768,
8.48122
],
[
5.73809,
1.26526,
1.69499
],
[
11.98387,
1.24858,
1.32237
],
[
5.83339,
7.51641,
1.67368
],
[
12.11808,
7.62729,
1.42501
],
[
5.49679,
0.50675,
6.63775
],
[
11.76702,
0.54132,
6.67753
],
[
5.59744,
6.82907,
6.59487
],
[
11.8734,
6.81915,
6.58889
],
[
0.1045,
4.21224,
3.585
],
[
6.4338,
4.41347,
3.54711
],
[
0.3177,
10.70142,
3.41194
],
[
6.58862,
10.63233,
3.44356
],
[
-0.06379,
3.7095,
8.58561
],
[
6.18878,
3.73151,
8.34655
],
[
0.06841,
9.98742,
8.69712
],
[
6.33534,
9.9969,
8.4961
],
[
2.61321,
4.3314,
3.64736
],
[
8.94627,
4.45462,
3.49336
],
[
2.78381,
10.6266,
3.54391
],
[
9.06581,
10.61081,
3.44502
],
[
2.42571,
3.5393,
8.58875
],
[
8.63781,
3.59449,
8.39707
],
[
2.55625,
9.85734,
8.74003
],
[
8.78799,
9.86165,
8.52822
],
[
3.27791,
1.37861,
1.65738
],
[
9.45911,
1.28757,
1.25815
],
[
3.37615,
7.53286,
1.62086
],
[
9.63431,
7.57324,
1.41905
],
[
3.003,
0.60568,
6.69761
],
[
9.30468,
0.60024,
6.55276
],
[
3.11949,
6.98486,
6.57363
],
[
9.40193,
6.97452,
6.49951
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__05_112"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_4913972248035034115154024
|
4913972248035034115154024617020929261463685324608917508514450482349354935388520741146653760628227088444008672404874486122590339529770940557190433991111983
| 2025-04-17T18:16:17
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -635.330684
|
[
[
-0.231268,
0.150104,
0.164468
],
[
-0.018224,
0.00049,
0.006766
],
[
0.002628,
0.000567,
-0.006686
],
[
0.009479,
-0.007855,
0.001703
],
[
0.001991,
-0.003639,
0.004301
],
[
0.002495,
0.002989,
-0.001319
],
[
0.000307,
-0.001967,
0.001112
],
[
0.014743,
0.019474,
-0.014771
],
[
-0.002357,
0.004095,
-0.001585
],
[
0.000759,
0.001415,
-0.000455
],
[
0.004174,
-0.00576,
-0.006267
],
[
0.007419,
0.004066,
-0.011518
],
[
0.001508,
-0.001908,
0.007319
],
[
0.003087,
-0.002992,
0.007285
],
[
-0.006443,
-0.008779,
-0.002672
],
[
0.004468,
-0.017445,
0.017043
],
[
0.004494,
0.00613,
-0.006461
],
[
0.007876,
0.009942,
-0.009868
],
[
-0.00032,
-0.005351,
-0.00576
],
[
0.019208,
0.000066,
-0.010045
],
[
-0.002135,
-0.003127,
0.001986
],
[
-0.003215,
-0.003153,
-0.003891
],
[
0.003999,
-0.004546,
-0.005125
],
[
-0.004448,
0.007485,
0.00027
],
[
0.005623,
0.00648,
0.001224
],
[
0.005997,
-0.004728,
0.00218
],
[
0.000673,
-0.0116,
-0.002355
],
[
-0.001315,
-0.000007,
-0.007953
],
[
0.001932,
-0.003943,
-0.000746
],
[
-0.001034,
-0.007333,
0.003273
],
[
0.011594,
-0.009396,
-0.004684
],
[
0.00061,
-0.012185,
0.020464
],
[
0.006868,
0.004615,
-0.002712
],
[
0.001764,
0.008055,
-0.003154
],
[
0.004092,
-0.002839,
-0.011838
],
[
-0.00598,
-0.007501,
0.015546
],
[
0.008817,
0.000957,
-0.004358
],
[
0.008856,
0.008029,
-0.010061
],
[
0.009903,
0.001918,
-0.004315
],
[
0.002718,
0.002027,
0.000427
],
[
-0.000656,
-0.002222,
0.003984
],
[
-0.006377,
-0.007997,
0.004447
],
[
0.00458,
-0.013779,
-0.010708
],
[
0.016321,
-0.015508,
-0.015768
],
[
-0.007631,
0.002293,
-0.000774
],
[
0.00589,
-0.005313,
-0.005729
],
[
0.004859,
-0.012351,
-0.004176
],
[
0.013544,
-0.010419,
-0.01318
],
[
-0.000931,
0.010503,
0.006301
],
[
0.003471,
0.005209,
0.00012
],
[
-0.002577,
-0.006521,
-0.00718
],
[
0.008149,
0.013034,
0.001354
],
[
0.00615,
-0.006274,
-0.00342
],
[
-0.000366,
0.001901,
-0.005546
],
[
0.007133,
-0.009545,
-0.003855
],
[
-0.000926,
-0.023174,
-0.018408
],
[
0.005468,
0.002654,
0.007031
],
[
0.006791,
-0.003643,
0.004897
],
[
0.002215,
-0.011659,
-0.008728
],
[
0.002757,
0.021529,
-0.013466
],
[
0.001452,
-0.001321,
-0.000386
],
[
0.005673,
-0.005544,
0.003341
],
[
0.003088,
-0.002481,
-0.006474
],
[
-0.018128,
-0.000096,
0.021986
],
[
0.003258,
0.003206,
-0.001228
],
[
0.000406,
0.007282,
-0.002658
],
[
0.009027,
-0.0112,
-0.008884
],
[
-0.00485,
0.00436,
-0.008645
],
[
-0.000894,
-0.001169,
0.001755
],
[
0.001242,
-0.002738,
0.000082
],
[
0.026739,
-0.024341,
-0.016711
],
[
-0.008725,
0.009092,
0.005857
],
[
-0.011924,
-0.00217,
-0.001155
],
[
0.006598,
0.007377,
-0.001164
],
[
0.009341,
-0.002854,
-0.000876
],
[
-0.000161,
0.005314,
-0.011292
],
[
0.002008,
-0.00438,
0.001344
],
[
0.007666,
-0.007895,
0.002936
],
[
-0.006788,
-0.014608,
-0.01283
],
[
0.010301,
-0.010246,
0.007942
],
[
0.007028,
0.002991,
-0.001385
],
[
0.003853,
0.009642,
-0.00404
],
[
0.004584,
0.000208,
-0.001476
]
] |
[] | null | null | null | null | null | null | 0.321039
| 0.015488
| null |
CO_1203175579793324251642499
|
12031755797933242516424993285404980107851477410601161202231707175726270346412250738014250927546273514048476381554018365620015545881451219220887663052071899
|
2247424848924424702594536407115707535575434039494079975536275878925818793467257557365432517746903674104548358495821798243787605386721306164588790990548981
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
3.86483,
6.33462,
7.48068
],
[
9.53715,
-0.21797,
8.07777
],
[
17.0706,
6.46522,
0.22388
],
[
2.14533,
6.68068,
3.94761
],
[
5.14545,
-0.09248,
4.02828
],
[
9.95977,
-0.16552,
4.14251
],
[
16.70484,
6.4356,
4.15303
],
[
3.46915,
3.22717,
0.07406
],
[
8.71378,
3.22452,
8.04634
],
[
13.54521,
3.10459,
8.138
],
[
17.97071,
3.01586,
0.25091
],
[
4.65507,
5.05724,
2.53889
],
[
9.54279,
5.03193,
2.42581
],
[
14.34419,
4.96194,
2.51875
],
[
19.17394,
4.85097,
2.63485
],
[
2.70277,
1.57892,
5.47647
],
[
7.48477,
1.41548,
5.64164
],
[
12.32323,
1.30079,
5.77153
],
[
17.14891,
1.19966,
5.86878
],
[
0.83578,
2.49468,
1.94151
],
[
5.80699,
2.44155,
2.01499
],
[
10.61553,
2.35051,
2.09277
],
[
15.43247,
2.30618,
2.19551
],
[
6.41833,
4.13863,
6.10532
],
[
11.24376,
3.95295,
6.09469
],
[
16.08287,
3.88476,
6.1895
],
[
20.91327,
3.8174,
6.29577
],
[
3.52467,
5.38698,
3.50459
],
[
8.4262,
5.3775,
3.38142
],
[
13.31736,
5.38436,
3.55952
],
[
18.11557,
5.22065,
3.66408
],
[
3.7979,
1.27277,
4.48976
],
[
8.58154,
1.08888,
4.62927
],
[
13.34757,
0.86782,
4.73069
],
[
18.26833,
0.83081,
4.92066
],
[
1.50279,
0.59292,
5.46943
],
[
6.27725,
0.49032,
5.52455
],
[
11.04009,
0.44307,
5.7877
],
[
15.89379,
0.29132,
5.83109
],
[
5.84518,
6.00895,
2.58057
],
[
10.78171,
5.96538,
2.47138
],
[
15.63107,
5.81761,
2.50003
],
[
20.4254,
5.72728,
2.71095
],
[
1.03134,
1.31601,
2.8569
],
[
6.01838,
1.2182,
2.86322
],
[
10.82728,
1.19381,
3.02536
],
[
15.63652,
1.07994,
3.05493
],
[
6.24592,
5.33834,
5.20299
],
[
11.0278,
5.18537,
5.24594
],
[
15.87524,
5.04424,
5.25934
],
[
20.69868,
5.0331,
5.44158
],
[
2.1984,
2.99355,
1.47015
],
[
7.14753,
3.01295,
1.56066
],
[
11.95496,
2.88319,
1.60594
],
[
16.7722,
2.87512,
1.74515
],
[
5.01576,
3.77316,
6.60572
],
[
9.91648,
3.36721,
6.55425
],
[
14.74344,
3.3585,
6.67796
],
[
19.59603,
3.22153,
6.76061
],
[
4.14385,
4.95026,
1.07577
],
[
9.2026,
4.93401,
0.921
],
[
13.81176,
4.8352,
1.08502
],
[
18.62708,
4.82336,
1.18306
],
[
3.14591,
1.56867,
6.9698
],
[
8.02873,
1.44957,
7.09569
],
[
12.86618,
1.42731,
7.20074
],
[
17.50798,
1.2942,
7.36924
],
[
4.83804,
2.15791,
0.84788
],
[
9.64408,
1.98289,
0.93516
],
[
14.51183,
1.93092,
0.99815
],
[
19.30504,
1.7973,
1.03555
],
[
2.50954,
4.46674,
7.17182
],
[
7.41217,
4.39062,
7.24301
],
[
12.17349,
4.3303,
7.28643
],
[
17.05851,
4.24972,
7.34765
],
[
5.1176,
3.57248,
2.94688
],
[
9.9436,
3.54523,
2.92244
],
[
14.70605,
3.4529,
3.03055
],
[
19.56482,
3.33507,
3.04053
],
[
2.20601,
3.04792,
5.09945
],
[
7.00297,
2.90716,
5.24848
],
[
11.97195,
2.80948,
5.25386
],
[
16.7666,
2.69072,
5.3662
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__07_81"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_4913469341309261179566961
|
4913469341309261179566961045649856289979402131093473427499394070036648050898429984027979155838742765161382809444162184982969206888030374681266611963453055
| 2025-04-17T18:06:06
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -779.875026
|
[
[
0.62737,
-0.044664,
0.067023
],
[
-0.008557,
0.038263,
0.019442
],
[
0.006591,
0.005093,
0.002294
],
[
-0.009346,
0.003774,
-0.005884
],
[
0.00003,
0.00562,
-0.001456
],
[
-0.041405,
0.004036,
-0.022132
],
[
-0.014142,
-0.001196,
-0.001127
],
[
-0.006789,
-0.01163,
0.01505
],
[
-0.006804,
-0.003747,
-0.003701
],
[
0.0415,
0.022369,
-0.076589
],
[
0.051293,
-0.018853,
0.046858
],
[
-0.002495,
0.004677,
-0.004308
],
[
0.003885,
-0.006563,
0.00201
],
[
-0.022588,
-0.006067,
0.035284
],
[
-0.02609,
-0.00242,
-0.018881
],
[
-0.010075,
-0.01182,
-0.001385
],
[
-0.006985,
-0.001932,
0.00338
],
[
-0.017766,
-0.003715,
0.021845
],
[
0.031366,
-0.000138,
0.004415
],
[
0.001721,
0.006423,
0.013001
],
[
-0.001878,
0.00563,
0.001604
],
[
-0.033843,
-0.009325,
-0.024437
],
[
-0.015852,
-0.008895,
-0.009463
],
[
-0.001659,
-0.005486,
-0.003657
],
[
-0.012678,
0.001966,
-0.004453
],
[
-0.008608,
0.011807,
0.008765
],
[
-0.00821,
-0.006371,
0.015771
],
[
0.009649,
0.006201,
-0.02142
],
[
0.004062,
0.001686,
0.009871
],
[
-0.020322,
0.001437,
-0.009729
],
[
-0.021576,
-0.013379,
0.010136
],
[
-0.006947,
-0.008085,
-0.00479
],
[
-0.01338,
-0.003493,
0.00077
],
[
0.003495,
0.089644,
0.018513
],
[
0.010793,
0.002606,
0.01858
],
[
-0.007667,
0.002045,
-0.00763
],
[
-0.017334,
0.009835,
0.003832
],
[
-0.018857,
0.008432,
-0.025679
],
[
-0.020316,
0.004198,
-0.01488
],
[
-0.000788,
-0.004683,
-0.000254
],
[
-0.002784,
-0.003219,
-0.012603
],
[
0.059207,
0.005195,
-0.059674
],
[
0.047983,
-0.022744,
0.038758
],
[
-0.005103,
0.012809,
0.023694
],
[
0.008534,
-0.006772,
0.021008
],
[
-0.05392,
-0.018062,
0.003825
],
[
-0.047892,
0.017244,
-0.001474
],
[
-0.005596,
-0.016822,
-0.024815
],
[
-0.002884,
0.006808,
-0.006111
],
[
-0.084611,
0.000121,
0.012837
],
[
0.000229,
0.002783,
0.008177
],
[
-0.005635,
0.029233,
0.044571
],
[
-0.016973,
0.005442,
0.003438
],
[
0.021181,
0.01545,
-0.001681
],
[
0.000254,
-0.003277,
-0.005292
],
[
0.023007,
-0.00132,
-0.001972
],
[
-0.016654,
0.001363,
-0.007816
],
[
-0.003356,
0.00917,
-0.012651
],
[
0.038402,
0.002387,
0.001632
],
[
0.014249,
0.01483,
0.003653
],
[
0.006419,
0.007577,
0.000827
],
[
-0.067769,
0.004619,
-0.057308
],
[
-0.011174,
-0.00715,
-0.0187
],
[
-0.010608,
-0.012318,
-0.00027
],
[
-0.020784,
-0.002813,
-0.00108
],
[
-0.006377,
0.010382,
0.008987
],
[
0.006773,
-0.012162,
0.009662
],
[
0.055836,
0.006193,
-0.022634
],
[
0.045276,
-0.001077,
0.001037
],
[
-0.045627,
-0.003342,
-0.02806
],
[
-0.028114,
-0.006726,
0.019723
],
[
-0.019347,
-0.0058,
-0.003156
],
[
-0.035598,
-0.002513,
0.004833
],
[
-0.042032,
0.018548,
0.0147
],
[
-0.046044,
-0.017052,
0.022546
],
[
0.001289,
0.00093,
-0.01434
],
[
-0.013567,
-0.001177,
0.016965
],
[
-0.015014,
-0.015529,
0.008545
],
[
-0.001415,
-0.00158,
-0.008143
],
[
0.004973,
-0.008379,
-0.007148
],
[
-0.010408,
-0.002118,
-0.006081
],
[
-0.005904,
0.035863,
0.024985
],
[
-0.001172,
0.014673,
0.018529
],
[
0.002775,
0.020011,
-0.02959
],
[
-0.008779,
0.0435,
-0.006942
],
[
-0.016223,
0.002748,
-0.007926
],
[
-0.031468,
-0.050993,
0.005844
],
[
-0.004938,
-0.017809,
-0.006475
],
[
-0.003764,
-0.017206,
0.015326
],
[
0.054347,
-0.077168,
0.081877
],
[
0.023431,
-0.028021,
-0.004409
],
[
-0.00076,
-0.016751,
0.014678
],
[
-0.006163,
0.002494,
0.001337
],
[
-0.030153,
0.007712,
-0.017401
],
[
-0.018688,
-0.013286,
-0.023653
],
[
-0.006266,
0.007817,
-0.009059
],
[
-0.011112,
0.012951,
-0.00295
],
[
0.053886,
0.068796,
-0.086791
],
[
0.021449,
0.020692,
0.01329
],
[
0.00641,
-0.000465,
0.01461
],
[
0.000306,
0.009437,
-0.00044
],
[
-0.039993,
-0.035777,
0.00012
],
[
-0.018386,
-0.021524,
0.000981
],
[
-0.006022,
-0.022308,
0.00136
],
[
-0.013929,
-0.002258,
-0.009501
],
[
-0.006007,
0.008544,
0.005742
],
[
0.001426,
-0.02754,
0.002383
],
[
-0.003765,
-0.024135,
-0.000649
],
[
-0.001199,
-0.008841,
0.016908
],
[
-0.014378,
0.050598,
-0.028772
],
[
-0.021495,
-0.009041,
0.007423
],
[
-0.008462,
0.00162,
-0.005629
],
[
-0.008128,
0.003257,
-0.010204
]
] |
[] | null | null | null | null | null | null | 0.632519
| 0.035002
| null |
CO_1151838208011780468343443
|
11518382080117804683434430408456682317008658380721034965186973972465408948280890605566784807335688095806766397933610811539214356103035100054999689782731493
|
11668731623272316626043169783289378747117172361448143170232852817125643528750938649872850648010299531391148816912436243533541003195133709185545736141081519
|
[
[
12.422529467,
0.013937702,
-0.204659678
],
[
0.013937702,
12.422529467,
-0.204659678
],
[
-0.137202895,
-0.137202895,
8.888934253
]
] |
[
[
2.4021,
3.37168,
4.31663
],
[
1.51486,
1.49629,
1.45527
],
[
7.74984,
1.54502,
1.55169
],
[
1.52436,
7.77525,
1.51534
],
[
7.745,
7.76191,
1.45413
],
[
1.38487,
1.22542,
6.46156
],
[
7.64393,
1.43083,
6.02235
],
[
1.45126,
7.55692,
6.02856
],
[
7.66456,
7.64352,
5.84755
],
[
4.76002,
4.72971,
2.36606
],
[
10.86094,
4.68754,
2.36751
],
[
4.66851,
10.89263,
2.46926
],
[
10.8692,
10.89252,
2.36695
],
[
4.53864,
4.54468,
7.14291
],
[
10.74776,
4.5625,
7.0066
],
[
4.57794,
10.74127,
6.91795
],
[
10.78742,
10.75968,
6.82503
],
[
1.52027,
4.7002,
1.79629
],
[
7.78196,
4.64213,
1.93932
],
[
1.54803,
10.86045,
2.05251
],
[
7.75793,
10.88884,
1.9206
],
[
1.4162,
4.57196,
6.94425
],
[
7.65145,
4.52158,
6.39526
],
[
1.47173,
10.63844,
6.55403
],
[
7.66787,
10.75448,
6.34304
],
[
4.6111,
1.56673,
2.07071
],
[
10.87487,
1.5662,
1.97285
],
[
4.65546,
7.7899,
1.97065
],
[
10.86397,
7.78601,
1.89311
],
[
4.51931,
1.44232,
6.64272
],
[
10.76581,
1.43095,
6.56363
],
[
4.58284,
7.61466,
6.42156
],
[
10.75079,
7.62568,
6.32888
],
[
1.54996,
1.6284,
3.07989
],
[
7.77225,
1.57159,
3.14425
],
[
1.54317,
7.67448,
3.10741
],
[
7.74648,
7.74164,
3.04788
],
[
1.40511,
1.12107,
8.0586
],
[
7.65806,
1.46328,
7.61487
],
[
1.47503,
7.61237,
7.61979
],
[
7.68692,
7.66373,
7.4401
],
[
4.82808,
4.7068,
0.77211
],
[
10.77965,
4.69158,
0.77481
],
[
4.65439,
10.86346,
0.87627
],
[
10.85262,
10.8545,
0.77398
],
[
4.27478,
4.43464,
5.54537
],
[
10.88829,
4.50137,
5.41918
],
[
4.53275,
10.77621,
5.32588
],
[
10.80973,
10.80854,
5.23247
],
[
1.46888,
5.9632,
0.93847
],
[
7.73967,
5.89785,
1.03941
],
[
1.52875,
12.05934,
1.07378
],
[
7.7346,
12.11564,
0.96818
],
[
1.47278,
5.58297,
5.75683
],
[
7.65993,
5.7654,
5.48147
],
[
1.48661,
11.89887,
5.63471
],
[
7.64861,
12.0089,
5.42396
],
[
1.53098,
3.4036,
0.97337
],
[
7.75996,
3.39423,
1.03764
],
[
1.53772,
9.60316,
1.14576
],
[
7.74651,
9.62015,
1.0392
],
[
1.36241,
3.17687,
6.24779
],
[
7.64338,
3.26017,
5.49694
],
[
1.44821,
9.40749,
5.61522
],
[
7.64427,
9.50609,
5.42971
],
[
4.61839,
0.35714,
3.03428
],
[
10.89937,
0.34513,
2.92288
],
[
4.70252,
6.52596,
2.88439
],
[
10.91332,
6.52207,
2.80202
],
[
4.50407,
0.1814,
7.53378
],
[
10.76934,
0.18359,
7.48445
],
[
4.64777,
6.41212,
7.39204
],
[
10.66971,
6.43194,
7.30643
],
[
4.49468,
2.86094,
2.95878
],
[
10.95583,
2.84319,
2.84859
],
[
4.66172,
9.02904,
2.89467
],
[
10.87337,
9.03215,
2.81122
],
[
4.51244,
2.68267,
7.56847
],
[
10.83076,
2.69857,
7.44534
],
[
4.59576,
8.88727,
7.29739
],
[
10.78405,
8.90373,
7.19625
],
[
5.88013,
1.60522,
1.19824
],
[
12.07055,
1.52848,
0.98835
],
[
5.89332,
7.78342,
1.03937
],
[
12.08102,
7.79978,
0.94065
],
[
5.73539,
1.45725,
5.69207
],
[
12.03821,
1.36304,
5.6561
],
[
5.79952,
7.61308,
5.46226
],
[
12.02072,
7.51982,
5.43725
],
[
0.39186,
4.63882,
2.86746
],
[
6.54303,
4.61418,
2.88947
],
[
0.31262,
10.87962,
2.9779
],
[
6.52037,
10.91798,
2.85735
],
[
0.14817,
4.71544,
7.78688
],
[
6.41076,
4.51042,
7.31913
],
[
0.2244,
10.68573,
7.46502
],
[
6.43361,
10.77019,
7.28368
],
[
2.81859,
4.78317,
2.67312
],
[
9.03599,
4.64923,
2.85222
],
[
2.81187,
10.89435,
2.93534
],
[
9.02184,
10.92325,
2.81554
],
[
2.71344,
4.67,
7.76846
],
[
8.89501,
4.50965,
7.32001
],
[
2.73328,
10.65845,
7.44045
],
[
8.9292,
10.75602,
7.23638
],
[
3.39504,
1.51269,
1.1211
],
[
9.59015,
1.56181,
1.11159
],
[
3.39069,
7.75109,
1.08765
],
[
9.58914,
7.76257,
1.01493
],
[
3.21148,
1.48105,
5.76007
],
[
9.52829,
1.4432,
5.64195
],
[
3.29746,
7.52609,
5.55588
],
[
9.51599,
7.63804,
5.39203
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__OPT__01_72"
] | null |
data/MD/4969/MD_2010617115600160743484969.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
|
PO_4914906683701381224914261
|
4914906683701381224914261252254554763147697966399340370860674491889374151960458637227352788515482147890692919077189850335198011428201734552305507153723590
| 2025-04-16T21:12:08
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -927.90694
|
[
[
-0.001525,
-0.004454,
-0.001566
],
[
0.009847,
-0.010732,
-0.004659
],
[
0.000626,
-0.002376,
0.00193
],
[
0.000826,
0.001067,
-0.000801
],
[
0.042893,
0.049351,
-0.003116
],
[
-0.002341,
0.002308,
0.002025
],
[
-0.003167,
-0.00279,
-0.000991
],
[
0.000723,
-0.002038,
0.001287
],
[
-0.00276,
0.000323,
-0.013169
],
[
-0.002687,
-0.000247,
0.003279
],
[
-0.002489,
-0.001474,
-0.003513
],
[
-0.002755,
0.001354,
0.000978
],
[
0.002112,
-0.001758,
0.00254
],
[
-0.000237,
0.002518,
0.004001
],
[
0.000483,
0.000141,
0.002338
],
[
0.000211,
-0.001255,
0.012266
],
[
-0.003087,
-0.00649,
0.000882
],
[
-0.001474,
-0.001002,
0.00095
],
[
-0.001694,
-0.004338,
0.001769
],
[
-0.000942,
0.000312,
-0.008906
],
[
0.00303,
0.003875,
-0.002173
],
[
0.000163,
0.001568,
0.001849
],
[
0.001914,
0.001639,
-0.004162
],
[
-0.002092,
-0.000828,
-0.000422
],
[
0.000126,
-0.001591,
-0.011981
],
[
-0.001495,
-0.001566,
0.001354
],
[
-0.001539,
-0.003026,
-0.000462
],
[
0.004867,
0.004261,
0.012023
],
[
-0.00283,
-0.001624,
0.003097
],
[
-0.00167,
-0.000194,
0.003909
],
[
0.000931,
0.002476,
-0.001449
],
[
-0.001661,
-0.004072,
-0.005491
],
[
-0.000519,
-0.002309,
0.011177
],
[
-0.002086,
0.000978,
-0.000586
],
[
-0.001835,
-0.002681,
-0.001374
],
[
-0.000301,
0.000863,
-0.000019
],
[
0.003108,
0.005014,
-0.017215
],
[
0.00093,
-0.001258,
0.004143
],
[
-0.000743,
0.000472,
0.001107
],
[
0.012828,
0.000945,
0.002768
],
[
-0.008479,
0.00421,
0.008193
],
[
-0.002354,
0.000854,
0.001789
],
[
-0.001675,
-0.002836,
-0.003723
],
[
-0.006579,
0.00149,
-0.003816
],
[
0.004246,
-0.004333,
-0.007073
],
[
-0.001472,
0.000503,
0.003036
],
[
-0.000554,
-0.000495,
0.001122
],
[
-0.007062,
0.001708,
-0.013613
],
[
0.00457,
-0.012049,
-0.001007
],
[
-0.00122,
-0.001162,
-0.001214
],
[
-0.000235,
-0.003863,
0.001942
],
[
-0.002818,
0.002281,
0.018072
],
[
0.009742,
0.014388,
-0.000345
],
[
-0.00173,
0.001418,
0.003319
],
[
0.001714,
-0.005236,
-0.003474
],
[
-0.005462,
-0.000922,
0.004252
],
[
-0.003087,
-0.000733,
-0.006542
],
[
-0.003747,
-0.001183,
0.001307
],
[
-0.000936,
-0.000092,
0.000328
],
[
0.001138,
0.001857,
0.0058
],
[
-0.001944,
-0.000366,
0.001696
],
[
-0.007879,
0.000106,
0.004384
],
[
-0.001714,
-0.002422,
-0.004844
],
[
0.000642,
-0.000638,
0.002218
],
[
-0.002028,
-0.000878,
-0.010242
],
[
0.000491,
-0.001487,
0.001241
],
[
-0.00192,
-0.000508,
-0.002875
],
[
0.011895,
0.004744,
0.010482
],
[
-0.0013,
0.00281,
-0.000562
],
[
-0.000037,
0.000288,
0.003235
],
[
0.001941,
-0.000752,
0.002101
],
[
0.00116,
-0.00151,
-0.003273
],
[
-0.004364,
-0.007404,
0.002725
],
[
0.000019,
-0.004595,
0.002036
],
[
-0.000534,
-0.006679,
-0.004438
],
[
0.000369,
0.00043,
0.002971
],
[
0.011917,
0.003214,
-0.017246
],
[
0.003785,
0.006155,
0.001124
],
[
-0.000137,
0.002162,
0.003999
],
[
-0.00309,
0.002344,
-0.003762
],
[
0.001533,
-0.003683,
0.013379
],
[
-0.003326,
-0.001354,
0.000844
],
[
-0.002545,
-0.005515,
0.001242
],
[
-0.004531,
0.000273,
-0.001558
],
[
0.002175,
0.002468,
-0.012142
],
[
0.000906,
0.00159,
0.001902
],
[
-0.002963,
0.002269,
-0.001446
],
[
-0.001505,
-0.000133,
-0.005625
],
[
-0.000997,
0.000209,
0.010679
],
[
-0.003656,
0.000218,
0.000379
],
[
-0.001337,
0.00025,
0.00003
],
[
-0.003553,
0.000385,
0.000081
],
[
0.003127,
0.014096,
-0.01712
],
[
0.000224,
0.00264,
0.000536
],
[
0.000363,
-0.000345,
0.002221
],
[
0.000098,
-0.004365,
0.003964
],
[
-0.005818,
-0.003369,
-0.007408
],
[
-0.001326,
-0.004708,
0.001425
],
[
-0.001942,
-0.003202,
-0.001595
],
[
0.000879,
0.002392,
0.006226
],
[
0.004854,
-0.001848,
0.000767
],
[
-0.001761,
-0.004934,
0.004483
],
[
0.000871,
0.001561,
0.000186
],
[
0.001612,
-0.000182,
0.003757
],
[
-0.002064,
-0.003511,
-0.009092
],
[
-0.00103,
0.000787,
0.000897
],
[
-0.002479,
-0.004548,
-0.001035
],
[
0.001864,
0.008661,
0.012429
],
[
0.001893,
-0.001104,
-0.000605
],
[
-0.000378,
0.001287,
0.002737
],
[
0.002415,
0.006086,
-0.001046
],
[
-0.000914,
-0.004191,
-0.004051
],
[
0.000792,
0.001872,
0.008534
],
[
-0.002873,
-0.00329,
0.002222
],
[
-0.001459,
-0.001733,
-0.001415
],
[
-0.001982,
-0.005799,
-0.000599
],
[
0.000337,
0.000466,
-0.010101
],
[
-0.000134,
0.001093,
0.003174
],
[
-0.000327,
-0.00297,
-0.000198
]
] |
[] | null | null | null | null | null | null | 0.06546
| 0.006816
| null |
CO_7403791885121646064302088
|
740379188512164606430208863816009724439831843866930087323138789625796557042839722219160381080362286580959715546396995747056973681277775530388839512497634
|
2284543392156361970211652040748361732860159143807965260941070809276058359609800328606652987097200789925335286394803581163451765295784318607627462898854200
|
[
[
12.558644885,
-0.036274719,
-0.063954091
],
[
0.261561646,
12.639507507,
0.080863947
],
[
-0.602779187,
-1.254220326,
10.713810184
]
] |
[
[
3.18859,
3.16289,
0.08597
],
[
8.78685,
1.93192,
10.62688
],
[
3.32258,
9.41415,
0.07954
],
[
8.9556,
8.20345,
10.68014
],
[
12.20683,
2.40234,
5.30864
],
[
2.97531,
8.87498,
5.43747
],
[
9.27978,
8.85176,
5.33738
],
[
1.34434,
1.31032,
2.31512
],
[
7.63602,
1.28924,
2.2194
],
[
1.48816,
7.62842,
2.37162
],
[
7.78356,
7.589,
2.25541
],
[
1.21019,
0.60893,
7.74602
],
[
7.45641,
0.63836,
7.49483
],
[
1.27592,
6.92886,
7.70793
],
[
7.55964,
6.90143,
7.5997
],
[
4.53915,
4.39447,
3.23798
],
[
10.79486,
4.43268,
2.9697
],
[
4.70491,
10.76862,
3.14535
],
[
10.99011,
10.74179,
3.02401
],
[
4.36493,
3.73146,
8.44675
],
[
10.64531,
3.71177,
8.35292
],
[
4.47958,
10.08033,
8.53612
],
[
10.77156,
10.04136,
8.4249
],
[
1.41248,
4.44449,
2.83581
],
[
7.6991,
4.46114,
2.66136
],
[
1.58526,
10.78394,
2.7908
],
[
7.8555,
10.76097,
2.71442
],
[
1.20314,
3.77063,
8.1464
],
[
7.4836,
3.74031,
7.97239
],
[
1.32906,
10.07767,
8.2106
],
[
7.61929,
10.09049,
8.05667
],
[
4.51574,
1.29846,
2.71133
],
[
10.78812,
1.25609,
2.46977
],
[
4.64003,
7.5731,
2.73782
],
[
10.94085,
7.59572,
2.57666
],
[
4.30535,
0.57391,
8.07716
],
[
10.57272,
0.5706,
7.91981
],
[
4.4053,
6.908,
8.02561
],
[
10.68259,
6.88976,
7.94479
],
[
1.18935,
1.36363,
3.93187
],
[
7.73366,
1.31907,
3.80294
],
[
1.5595,
7.73033,
3.99267
],
[
7.92226,
7.64806,
3.87252
],
[
1.20738,
0.69015,
9.36979
],
[
7.55479,
0.67035,
9.11759
],
[
1.36015,
6.98726,
9.33047
],
[
7.65176,
6.96908,
9.22065
],
[
4.43589,
4.38185,
1.61517
],
[
10.79027,
4.38175,
1.34437
],
[
4.61439,
10.68613,
1.52488
],
[
10.90823,
10.66987,
1.40214
],
[
4.29736,
3.67015,
6.86236
],
[
10.7578,
3.60748,
6.73496
],
[
4.34581,
10.04276,
6.91807
],
[
10.69827,
9.97413,
6.80195
],
[
1.37752,
5.73077,
1.99053
],
[
7.74987,
5.7216,
1.75475
],
[
1.71148,
12.05889,
1.94549
],
[
7.97173,
12.03338,
1.85562
],
[
1.30746,
5.0311,
7.27523
],
[
7.59558,
5.02877,
7.14045
],
[
1.41191,
11.36185,
7.37213
],
[
7.72206,
11.34861,
7.18376
],
[
1.45578,
3.26674,
1.79406
],
[
7.72534,
3.23841,
1.66535
],
[
1.66016,
9.58191,
1.78529
],
[
7.89602,
9.55602,
1.70446
],
[
1.16811,
2.55479,
7.15541
],
[
7.46459,
2.51868,
7.03004
],
[
1.38064,
8.89813,
7.17908
],
[
7.65257,
8.8752,
7.0621
],
[
4.41409,
-0.00093,
3.52767
],
[
10.70748,
0.00384,
3.3593
],
[
4.54503,
6.32671,
3.62722
],
[
10.88684,
6.31958,
3.42657
],
[
4.2443,
-0.69333,
8.97154
],
[
10.58748,
-0.70674,
8.7758
],
[
4.26773,
5.62857,
8.87266
],
[
10.54826,
5.60689,
8.7766
],
[
4.53552,
2.50615,
3.67042
],
[
10.79069,
2.46597,
3.4672
],
[
4.59751,
8.80472,
3.71207
],
[
10.87613,
8.78818,
3.59352
],
[
4.29463,
1.79804,
9.07201
],
[
10.54054,
1.76771,
8.93743
],
[
4.37493,
8.10071,
9.04978
],
[
10.62021,
8.07737,
8.96897
],
[
5.76643,
1.3135,
1.7883
],
[
12.05969,
1.29022,
1.59395
],
[
5.89037,
7.65862,
1.84565
],
[
12.20272,
7.72241,
1.70743
],
[
5.55064,
0.60887,
7.17829
],
[
11.85355,
0.69166,
7.01941
],
[
5.67404,
6.96469,
7.16127
],
[
11.97069,
6.95691,
7.10629
],
[
0.13095,
4.2902,
3.72865
],
[
6.45176,
4.418,
3.5552
],
[
0.2946,
10.71722,
3.627
],
[
6.59136,
10.69531,
3.58556
],
[
-0.06187,
3.75061,
9.03429
],
[
6.23383,
3.73892,
8.89591
],
[
0.06252,
9.96559,
9.07278
],
[
6.36961,
10.00624,
8.949
],
[
2.64207,
4.3955,
3.76465
],
[
8.96165,
4.42575,
3.55877
],
[
2.78016,
10.6643,
3.80403
],
[
9.0752,
10.64373,
3.69526
],
[
2.43139,
3.61978,
9.10333
],
[
8.71504,
3.62911,
8.95085
],
[
2.55085,
9.96739,
9.19026
],
[
8.84267,
9.98805,
9.04007
],
[
3.28182,
1.41749,
1.7378
],
[
9.55861,
1.38521,
1.51492
],
[
3.41664,
7.65133,
1.75009
],
[
9.71485,
7.68127,
1.59917
],
[
3.04622,
0.63461,
7.17769
],
[
9.35507,
0.62844,
6.97469
],
[
3.19091,
7.04862,
7.04235
],
[
9.48299,
7.02953,
6.93998
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__05_49"
] | null |
data/MD/3484/MD_6739348826143086842023484.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=120#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nLCLIMB= TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6739348826143086842023484213199332429855933502314844933045973481721242986516390639567249961916388531486663049821852876253426551643818487932027431308400258", "id": "MD_6739348826143086842023484"}
|
PO_4917466250539809319171908
|
491746625053980931917190820801826012438613440949249967992766187232916157306788696762340439659162285729206522263478154518355402016922806753483097961921316
| 2025-04-17T17:35:57
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -779.77056
|
[
[
-0.36493,
-0.026484,
0.078416
],
[
-0.005381,
0.03365,
0.024231
],
[
-0.004544,
0.002159,
-0.000745
],
[
0.000838,
0.009941,
-0.013436
],
[
0.00223,
0.006362,
-0.00681
],
[
0.012453,
0.005571,
0.046809
],
[
0.008752,
-0.002509,
-0.015715
],
[
0.000033,
-0.020643,
0.00849
],
[
0.001185,
-0.001928,
-0.017427
],
[
-0.016307,
-0.005845,
0.042785
],
[
-0.028954,
0.022258,
-0.088122
],
[
0.002363,
-0.003381,
0.018862
],
[
0.00613,
0.000871,
0.007388
],
[
0.01376,
0.004761,
-0.007794
],
[
0.015429,
-0.003775,
0.027643
],
[
0.015914,
-0.007189,
0.005441
],
[
0.000934,
-0.012909,
-0.00853
],
[
0.008813,
0.000312,
0.025825
],
[
-0.017857,
0.005334,
0.002431
],
[
0.001952,
0.003822,
0.024099
],
[
0.002618,
0.003876,
0.000641
],
[
0.027576,
-0.013152,
-0.007729
],
[
0.003927,
-0.011205,
-0.021711
],
[
0.001604,
0.001286,
-0.007236
],
[
0.00798,
0.001431,
-0.011262
],
[
0.004897,
-0.001315,
0.028975
],
[
-0.009851,
0.006798,
-0.002299
],
[
0.001683,
0.004754,
0.006498
],
[
-0.002286,
0.008179,
-0.022956
],
[
0.003566,
-0.012706,
0.011116
],
[
0.017528,
-0.000895,
-0.015539
],
[
0.007675,
-0.005787,
0.001116
],
[
0.000536,
-0.010356,
-0.015234
],
[
-0.03264,
0.092033,
0.031437
],
[
0.001273,
0.002476,
0.004375
],
[
-0.002221,
0.004082,
0.007771
],
[
0.008722,
0.007076,
-0.000145
],
[
0.011306,
0.001148,
-0.057361
],
[
0.01041,
0.007339,
-0.003928
],
[
-0.009687,
-0.008183,
0.001913
],
[
0.001285,
-0.004368,
-0.00424
],
[
-0.015611,
-0.017518,
0.003917
],
[
-0.017711,
0.007322,
-0.015484
],
[
-0.002575,
-0.003483,
0.002536
],
[
0.012419,
0.009909,
-0.000643
],
[
0.025843,
0.011265,
0.002366
],
[
0.033102,
-0.011617,
-0.00655
],
[
0.007285,
0.00877,
0.003956
],
[
0.014615,
-0.017643,
-0.02159
],
[
0.03056,
-0.001822,
0.019509
],
[
-0.001705,
0.005858,
-0.003342
],
[
0.006886,
0.043404,
0.040854
],
[
0.00944,
0.013394,
-0.003516
],
[
-0.012381,
0.010893,
-0.003908
],
[
-0.006806,
-0.005099,
-0.007814
],
[
-0.022838,
-0.039102,
0.0127
],
[
0.006074,
-0.000218,
-0.006846
],
[
0.00823,
0.007069,
-0.009565
],
[
-0.023987,
-0.002011,
0.000003
],
[
-0.012617,
0.005572,
0.00287
],
[
-0.005057,
-0.002195,
-0.0049
],
[
0.047674,
0.001591,
-0.025009
],
[
-0.002539,
-0.003626,
-0.021528
],
[
0.006461,
0.006122,
0.015793
],
[
0.011804,
-0.003152,
-0.004322
],
[
-0.004836,
-0.002437,
0.018277
],
[
-0.003109,
0.00916,
0.001997
],
[
-0.015,
0.002428,
0.001665
],
[
-0.022817,
-0.015529,
-0.019346
],
[
0.022394,
0.006451,
0.016731
],
[
0.032211,
-0.004944,
-0.027567
],
[
0.028223,
-0.009254,
0.007427
],
[
0.008322,
-0.01088,
-0.010365
],
[
0.028226,
-0.005881,
0.026478
],
[
-0.015421,
0.012899,
-0.0097
],
[
0.018737,
-0.001776,
0.01571
],
[
0.005257,
0.007985,
-0.007814
],
[
-0.004501,
-0.01734,
-0.007431
],
[
0.011879,
-0.009469,
0.000581
],
[
0.006058,
0.008314,
-0.000116
],
[
-0.008117,
-0.008945,
-0.013031
],
[
-0.005485,
-0.01585,
0.009359
],
[
0.012149,
0.011236,
-0.010271
],
[
0.001575,
-0.001266,
0.003347
],
[
0.010904,
-0.00765,
-0.01752
],
[
-0.002052,
-0.008071,
0.01398
],
[
0.000688,
0.028814,
-0.018487
],
[
0.000549,
0.003035,
-0.007617
],
[
0.004801,
-0.004255,
-0.006763
],
[
-0.020722,
0.009926,
-0.02668
],
[
-0.013644,
0.016581,
0.012296
],
[
-0.003156,
0.003507,
0.02641
],
[
0.003825,
0.009715,
0.005031
],
[
0.016498,
-0.024387,
-0.000389
],
[
0.017045,
-0.019294,
-0.006849
],
[
0.027375,
-0.02388,
-0.005099
],
[
0.002055,
-0.003733,
-0.002458
],
[
-0.011832,
-0.020159,
0.031691
],
[
0.011989,
-0.004094,
-0.007554
],
[
0.004593,
-0.01841,
0.020715
],
[
0.007659,
-0.000825,
0.003041
],
[
0.020494,
0.009804,
-0.005793
],
[
0.010274,
-0.017258,
-0.033378
],
[
-0.01748,
0.003623,
-0.017691
],
[
0.019788,
0.010041,
-0.008142
],
[
-0.010131,
0.015048,
0.027203
],
[
-0.014881,
0.011163,
-0.012132
],
[
0.002873,
0.030489,
0.002768
],
[
-0.011259,
0.01485,
-0.026973
],
[
0.039925,
-0.046433,
0.018639
],
[
0.003134,
0.003055,
-0.008542
],
[
-0.000055,
-0.016338,
0.018421
],
[
-0.000277,
-0.016333,
-0.011594
]
] |
[] | null | null | null | null | null | null | 0.374198
| 0.026509
| null |
CO_1320412699351723769149948
|
13204126993517237691499489708622723787602167181167151667003624263295573301924897450119743824382822684112564496415570312641973709894999887553090215686875481
|
7683722126558858534401225807087637097246320177881603647835847418138689710237903978763471668069981967556588142314159412501346180818393223233944336934227083
|
[
[
12.422529467,
0.013937702,
-0.204659678
],
[
0.013937702,
12.422529467,
-0.204659678
],
[
-0.137202895,
-0.137202895,
8.888934253
]
] |
[
[
0.4342,
3.29182,
4.35592
],
[
1.54535,
1.51052,
1.4783
],
[
7.73027,
1.543,
1.54283
],
[
1.54233,
7.7725,
1.51799
],
[
7.74079,
7.76137,
1.44977
],
[
1.51981,
1.22743,
6.47355
],
[
7.6767,
1.4298,
6.01927
],
[
1.4672,
7.55901,
6.03133
],
[
7.67498,
7.64298,
5.84618
],
[
4.65726,
4.67504,
2.49959
],
[
10.75222,
4.76212,
2.21489
],
[
4.66972,
10.88008,
2.47953
],
[
10.87195,
10.90464,
2.35747
],
[
4.61253,
4.55693,
7.11526
],
[
10.82402,
4.5464,
7.02045
],
[
4.60453,
10.75485,
6.93644
],
[
10.81423,
10.74325,
6.81097
],
[
1.56853,
4.69272,
1.83518
],
[
7.71268,
4.64816,
1.93898
],
[
1.54777,
10.8635,
2.05639
],
[
7.76223,
10.8876,
1.9206
],
[
1.52099,
4.57082,
6.93322
],
[
7.68721,
4.52191,
6.3871
],
[
1.4763,
10.64184,
6.55519
],
[
7.702,
10.75252,
6.34236
],
[
4.63476,
1.55356,
2.09943
],
[
10.87314,
1.56809,
1.92031
],
[
4.6419,
7.78159,
2.0081
],
[
10.85045,
7.80276,
1.84796
],
[
4.58039,
1.41925,
6.67723
],
[
10.81799,
1.4473,
6.53525
],
[
4.60633,
7.62055,
6.43871
],
[
10.77678,
7.62188,
6.30933
],
[
1.52818,
1.6573,
3.10162
],
[
7.76927,
1.57143,
3.13546
],
[
1.54993,
7.68013,
3.11016
],
[
7.77846,
7.73869,
3.04309
],
[
1.46529,
1.13478,
8.0702
],
[
7.70325,
1.46499,
7.6113
],
[
1.47037,
7.61415,
7.62292
],
[
7.69301,
7.6617,
7.43849
],
[
4.71343,
4.6679,
0.90717
],
[
10.68639,
4.7461,
0.62059
],
[
4.65312,
10.84244,
0.88707
],
[
10.85627,
10.87627,
0.76466
],
[
4.4324,
4.50098,
5.53193
],
[
11.04132,
4.42499,
5.41666
],
[
4.55201,
10.80641,
5.34487
],
[
10.83149,
10.7758,
5.21801
],
[
1.6207,
5.95321,
0.96721
],
[
7.73167,
5.89981,
1.02992
],
[
1.5526,
12.06997,
1.08829
],
[
7.76448,
12.11115,
0.96572
],
[
1.43214,
5.59236,
5.75908
],
[
7.65791,
5.76669,
5.47516
],
[
1.42364,
11.90235,
5.63944
],
[
7.69044,
12.00742,
5.42361
],
[
1.52248,
3.40444,
0.99623
],
[
7.68633,
3.39463,
1.04324
],
[
1.50855,
9.60671,
1.15122
],
[
7.7318,
9.61912,
1.03949
],
[
1.57781,
3.17784,
6.23098
],
[
7.66317,
3.25903,
5.49115
],
[
1.4699,
9.41013,
5.61704
],
[
7.68996,
9.50465,
5.42749
],
[
4.62503,
0.32974,
3.04527
],
[
10.8926,
0.37726,
2.90637
],
[
4.60478,
6.51753,
2.91396
],
[
10.81387,
6.54363,
2.76812
],
[
4.61718,
0.17693,
7.60588
],
[
10.8655,
0.18412,
7.41937
],
[
4.70865,
6.42587,
7.4141
],
[
10.74159,
6.41277,
7.27307
],
[
4.61649,
2.82847,
2.97851
],
[
10.98793,
2.87348,
2.79302
],
[
4.68025,
9.02502,
2.93052
],
[
10.89131,
9.0409,
2.7711
],
[
4.54139,
2.69322,
7.55364
],
[
10.84863,
2.68711,
7.46047
],
[
4.60623,
8.89854,
7.30693
],
[
10.7936,
8.88922,
7.19286
],
[
5.8834,
1.53395,
1.18366
],
[
12.08282,
1.52088,
0.96306
],
[
5.88768,
7.75619,
1.08659
],
[
12.09335,
7.74318,
0.93114
],
[
5.78562,
1.43781,
5.71044
],
[
12.10197,
1.49787,
5.61426
],
[
5.81259,
7.6356,
5.46322
],
[
12.03619,
7.54681,
5.40287
],
[
0.27752,
4.78262,
2.72596
],
[
6.50198,
4.66872,
2.90827
],
[
0.3098,
10.90604,
2.98086
],
[
6.52874,
10.92209,
2.85882
],
[
0.23489,
4.6442,
7.78092
],
[
6.47337,
4.50713,
7.35359
],
[
0.2411,
10.65001,
7.48414
],
[
6.47172,
10.74771,
7.28048
],
[
2.72894,
4.62417,
2.86209
],
[
8.9927,
4.62369,
2.82662
],
[
2.81177,
10.87206,
2.94061
],
[
9.0305,
10.91713,
2.81346
],
[
2.79792,
4.72655,
7.75949
],
[
8.95667,
4.5168,
7.26698
],
[
2.75122,
10.70001,
7.42464
],
[
8.96622,
10.77172,
7.23796
],
[
3.40658,
1.5291,
1.15956
],
[
9.58621,
1.60023,
1.08091
],
[
3.39996,
7.81612,
1.09201
],
[
9.58464,
7.79815,
0.95923
],
[
3.27948,
1.32944,
5.82065
],
[
9.57775,
1.45744,
5.61929
],
[
3.31155,
7.51307,
5.58705
],
[
9.53031,
7.61582,
5.39236
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__OPT__03_71"
] | null |
data/MD/4969/MD_2010617115600160743484969.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
|
PO_4920421681968178023000369
|
4920421681968178023000369899302866796539273148978802135212384797068311807495252028545263776252555046703296768263476832133406063621246672265565025596825425
| 2025-04-16T20:22:06
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.14222
|
[
[
-0.031915,
0.012054,
-0.006561
],
[
0.022712,
-0.018478,
0.001278
],
[
-0.027189,
0.027239,
-0.00146
],
[
-0.005664,
0.026965,
0.010658
],
[
-0.146509,
0.085221,
0.000089
],
[
0.030733,
-0.026449,
-0.006517
],
[
0.00994,
-0.029784,
0.000057
],
[
0.016044,
-0.003967,
-0.102981
],
[
-0.006877,
-0.004776,
-0.008743
],
[
0.004664,
-0.005128,
-0.008225
],
[
0.002796,
-0.002676,
-0.006007
],
[
-0.003662,
0.00571,
-0.001887
],
[
0.003848,
-0.004602,
0.012009
],
[
-0.00017,
0.00604,
0.015996
],
[
0.001279,
0.004581,
0.015839
],
[
-0.00162,
0.000636,
-0.027845
],
[
0.004805,
-0.008196,
0.001256
],
[
-0.001025,
-0.001165,
-0.005382
],
[
0.000991,
-0.000325,
0.019914
],
[
0.00688,
0.002406,
0.034688
],
[
0.003771,
0.008212,
0.00781
],
[
0.003134,
-0.003288,
-0.008178
],
[
0.004137,
0.002713,
-0.012158
],
[
0.001279,
0.000142,
0.001863
],
[
-0.000273,
-0.003689,
-0.01599
],
[
-0.002006,
-0.015199,
0.014828
],
[
-0.000865,
-0.007473,
0.006262
],
[
0.007293,
0.00405,
-0.000899
],
[
-0.00498,
-0.001531,
0.029337
],
[
0.003343,
0.006037,
-0.019382
],
[
0.003699,
0.000915,
-0.002546
],
[
0.000538,
-0.00047,
-0.027234
],
[
-0.014373,
-0.007018,
0.042465
],
[
0.002486,
-0.000843,
-0.019789
],
[
0.002617,
-0.000748,
0.00013
],
[
-0.002501,
0.003742,
0.003173
],
[
0.005515,
0.005871,
-0.029249
],
[
0.002635,
-0.008864,
0.022366
],
[
0.000491,
0.003742,
0.015305
],
[
0.026059,
-0.008768,
0.116611
],
[
-0.042465,
0.00123,
-0.005531
],
[
0.012511,
-0.010655,
0.000224
],
[
-0.001967,
-0.006061,
-0.005584
],
[
-0.009289,
0.004736,
-0.038648
],
[
0.010712,
-0.013708,
0.004687
],
[
-0.001408,
0.008191,
-0.014781
],
[
0.002313,
0.008728,
0.018368
],
[
-0.009245,
0.005029,
-0.008431
],
[
0.013025,
-0.020508,
0.01268
],
[
0.000152,
0.00102,
-0.008467
],
[
0.000384,
0.003365,
0.020854
],
[
0.00919,
0.00053,
-0.011221
],
[
-0.00916,
0.030757,
0.001744
],
[
0.008756,
-0.009652,
0.002387
],
[
-0.003095,
-0.008577,
-0.008825
],
[
0.006954,
-0.008992,
-0.003135
],
[
0.016504,
-0.003614,
-0.006438
],
[
0.007113,
-0.002374,
0.002403
],
[
0.007229,
-0.00859,
0.0042
],
[
-0.011731,
0.010722,
-0.005006
],
[
-0.013974,
0.002289,
0.020502
],
[
-0.011919,
0.002725,
-0.014535
],
[
-0.015426,
-0.002868,
-0.00104
],
[
-0.009231,
-0.007468,
0.010844
],
[
-0.004776,
-0.001868,
-0.013212
],
[
-0.009199,
-0.007402,
0.009438
],
[
-0.011374,
-0.003094,
0.002776
],
[
0.020093,
0.00825,
-0.007383
],
[
0.017967,
0.00419,
0.014762
],
[
0.015592,
-0.000099,
-0.015997
],
[
0.015446,
-0.000471,
0.004242
],
[
-0.002201,
0.002105,
-0.018041
],
[
-0.018594,
-0.008818,
0.031228
],
[
-0.006318,
0.002469,
-0.013214
],
[
-0.011267,
-0.003308,
-0.00107
],
[
0.01401,
-0.000691,
-0.007666
],
[
0.019676,
0.005729,
-0.025276
],
[
0.018799,
0.003334,
0.003144
],
[
0.01952,
0.006648,
0.018369
],
[
0.008332,
0.000076,
-0.026087
],
[
0.001248,
-0.002115,
0.03761
],
[
0.011524,
-0.001541,
-0.01738
],
[
0.012969,
-0.006931,
0.005297
],
[
-0.016998,
-0.005381,
-0.001869
],
[
-0.002181,
0.002067,
-0.022537
],
[
-0.011112,
0.00232,
0.010924
],
[
-0.009339,
0.007608,
0.007275
],
[
-0.004116,
-0.009251,
-0.027973
],
[
0.005371,
-0.0141,
0.033835
],
[
0.00274,
-0.014657,
-0.012901
],
[
0.002186,
-0.014184,
0.004321
],
[
0.001074,
0.01931,
0.006301
],
[
0.001536,
0.020214,
-0.026791
],
[
0.003663,
0.017322,
0.01086
],
[
-0.002902,
0.016332,
0.008692
],
[
0.003816,
0.009081,
0.006157
],
[
-0.002544,
0.004791,
-0.016648
],
[
0.001543,
0.005414,
0.012069
],
[
-0.004032,
0.004922,
0.002022
],
[
0.006323,
-0.00853,
-0.00517
],
[
0.007022,
-0.018796,
0.01233
],
[
0.003979,
-0.011526,
-0.016645
],
[
0.006984,
-0.014033,
0.000097
],
[
0.004242,
-0.004017,
0.00052
],
[
-0.007967,
-0.015774,
-0.003046
],
[
0.007094,
-0.012196,
0.005047
],
[
-0.005158,
-0.01845,
0.005252
],
[
0.000472,
0.018395,
-0.006352
],
[
0.003208,
0.010948,
0.018427
],
[
0.002073,
0.014226,
-0.015677
],
[
0.003634,
0.018553,
-0.003306
],
[
-0.003698,
-0.000401,
-0.016194
],
[
0.002377,
0.001587,
0.027612
],
[
0.001879,
0.005725,
-0.014076
],
[
0.004007,
0.01209,
0.001923
],
[
0.006648,
-0.011337,
-0.004377
],
[
-0.002723,
-0.006228,
-0.014842
],
[
0.001829,
-0.011712,
0.00884
],
[
-0.000367,
-0.015893,
0.016203
]
] |
[] | null | null | null | null | null | null | 0.169492
| 0.02202
| null |
CO_2825797511561119041070167
|
2825797511561119041070167662095625411540734887746793529701543307668011060718924410245262501102030207959783241221541089095235217932639403910734676472758976
|
8997756846463011110019665829146176133418500328895505367924768810953546827005894343457697313249080016822018623354120803136160190580479119054445302482789939
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.08289,
3.34286,
0.04869
],
[
8.98758,
3.5071,
-0.04676
],
[
3.15597,
9.66273,
0.01698
],
[
8.55938,
8.36684,
10.09511
],
[
9.74939,
1.86854,
5.00286
],
[
3.15066,
8.47795,
5.01866
],
[
9.58666,
8.4809,
4.97221
],
[
1.41456,
1.21906,
2.14249
],
[
7.67809,
1.16939,
2.13019
],
[
1.52472,
7.48313,
2.0489
],
[
7.7891,
7.44458,
2.1136
],
[
1.13299,
0.60988,
7.17039
],
[
7.30665,
0.56664,
7.11094
],
[
1.21414,
6.83802,
7.26042
],
[
7.46042,
6.82691,
7.05804
],
[
4.55213,
4.37811,
3.16829
],
[
10.80991,
4.4808,
2.82354
],
[
4.7332,
10.73943,
3.00642
],
[
10.96337,
10.75512,
2.77216
],
[
4.32457,
3.6794,
7.88904
],
[
10.60076,
3.64292,
8.01208
],
[
4.4838,
9.99131,
7.97431
],
[
10.73855,
9.9464,
8.02815
],
[
1.46257,
4.4241,
2.61739
],
[
7.70302,
4.35893,
2.73365
],
[
1.59571,
10.68479,
2.61102
],
[
7.83982,
10.66509,
2.62687
],
[
1.16128,
3.6917,
7.63311
],
[
7.45684,
3.68336,
7.38231
],
[
1.31687,
10.01081,
7.63462
],
[
7.56632,
9.99437,
7.48983
],
[
4.53628,
1.26501,
2.63876
],
[
10.8108,
1.27618,
2.18223
],
[
4.68457,
7.51598,
2.47831
],
[
10.90941,
7.54629,
2.25504
],
[
4.23739,
0.54571,
7.53143
],
[
10.4901,
0.48935,
7.7138
],
[
4.37446,
6.81369,
7.58655
],
[
10.6046,
6.80265,
7.5924
],
[
1.27611,
1.21338,
3.72404
],
[
7.90784,
1.16424,
3.73665
],
[
1.52205,
7.52365,
3.67259
],
[
7.88593,
7.50263,
3.73475
],
[
1.22557,
0.64789,
8.79354
],
[
7.31656,
0.66787,
8.73257
],
[
1.31206,
6.87946,
8.883
],
[
7.5082,
6.85435,
8.68158
],
[
4.56426,
4.34729,
1.54273
],
[
10.68689,
4.49252,
1.20136
],
[
4.70482,
10.70324,
1.38136
],
[
10.86659,
10.71912,
1.14874
],
[
4.22332,
3.73263,
6.30304
],
[
10.5972,
3.52897,
6.39317
],
[
4.38084,
9.93052,
6.35521
],
[
10.70134,
9.92445,
6.40324
],
[
1.71983,
5.59403,
1.62123
],
[
7.9557,
5.52732,
1.73113
],
[
1.91283,
11.89143,
1.69544
],
[
8.10867,
11.83696,
1.64701
],
[
1.06895,
4.98174,
6.80183
],
[
7.3813,
4.96093,
6.54188
],
[
1.20329,
11.27508,
6.78058
],
[
7.45101,
11.26344,
6.64335
],
[
1.36534,
3.16603,
1.67894
],
[
7.55801,
3.12487,
1.76935
],
[
1.46677,
9.46644,
1.63021
],
[
7.68989,
9.41713,
1.68888
],
[
1.22516,
2.47768,
6.68056
],
[
7.67321,
2.44532,
6.45447
],
[
1.46366,
8.78217,
6.67084
],
[
7.7419,
8.77781,
6.52068
],
[
4.25525,
0.01042,
3.49146
],
[
10.545,
0.1169,
3.19423
],
[
4.39129,
6.35655,
3.45645
],
[
10.62611,
6.39715,
3.25714
],
[
4.37348,
-0.71591,
8.42293
],
[
10.62304,
-0.77094,
8.57073
],
[
4.4512,
5.53658,
8.43653
],
[
10.67573,
5.52757,
8.43294
],
[
4.68089,
2.49359,
3.5596
],
[
10.95684,
2.51394,
3.13117
],
[
4.83046,
8.76837,
3.41208
],
[
11.05775,
8.79949,
3.18422
],
[
4.12416,
1.76951,
8.51674
],
[
10.30201,
1.7283,
8.65062
],
[
4.24263,
8.03481,
8.56111
],
[
10.41757,
8.01378,
8.56834
],
[
5.8059,
1.06913,
1.76497
],
[
12.0763,
1.07407,
1.34379
],
[
5.93421,
7.32042,
1.60732
],
[
12.15308,
7.34784,
1.38607
],
[
5.46468,
0.75004,
6.62005
],
[
11.67068,
0.72846,
6.73518
],
[
5.57036,
7.02594,
6.63613
],
[
11.83941,
7.04604,
6.69516
],
[
0.16641,
4.62455,
3.4258
],
[
6.461,
4.54738,
3.60737
],
[
0.31615,
10.87251,
3.43948
],
[
6.60576,
10.85344,
3.51259
],
[
-0.03084,
3.53162,
8.61824
],
[
6.21235,
3.46659,
8.28287
],
[
0.12678,
9.76015,
8.58727
],
[
6.35934,
9.74194,
8.42531
],
[
2.6569,
4.28292,
3.58624
],
[
8.98455,
4.16736,
3.6121
],
[
2.79946,
10.42042,
3.57742
],
[
9.10414,
10.47351,
3.54035
],
[
2.43669,
3.71384,
8.55683
],
[
8.64013,
3.74619,
8.4168
],
[
2.57527,
10.05649,
8.57708
],
[
8.78629,
10.05418,
8.47296
],
[
3.33914,
1.48365,
1.63458
],
[
9.54528,
1.46641,
1.2824
],
[
3.46473,
7.74807,
1.51679
],
[
9.65093,
7.73448,
1.33624
],
[
2.9714,
0.45966,
6.64992
],
[
9.26431,
0.38985,
6.73619
],
[
3.11603,
6.78293,
6.64993
],
[
9.40793,
6.77126,
6.58033
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__02_149"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_4926126383066631811953739
|
4926126383066631811953739435780799089282377977144236772650690198487728261822149859420049757408699533103874368265939160307566170700215500194713282543972421
| 2025-04-16T17:02:50
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -119.388171
|
[
[
0,
0.017013,
0
],
[
0,
0.017013,
0
],
[
0,
-0.017013,
0
],
[
0,
-0.017013,
0
],
[
0,
0.013977,
0
],
[
0,
0.013977,
0
],
[
0,
-0.013977,
0
],
[
0,
-0.013977,
0
],
[
-0.03529,
0.035891,
0
],
[
-0.03529,
0.035891,
0
],
[
-0.03529,
-0.035891,
0
],
[
-0.03529,
-0.035891,
0
],
[
0.03529,
0.035891,
0
],
[
0.03529,
0.035891,
0
],
[
0.03529,
-0.035891,
0
],
[
0.03529,
-0.035891,
0
]
] |
[
[
0.0005492528030777268,
0,
0
],
[
0,
0.0010797810787778037,
0
],
[
0,
0,
0.0013419244620649004
]
] | false
| null | null | null | null | null | 0.050334
| 0.032915
| null |
CO_3981133577560423985686478
|
3981133577560423985686478570065398965251121820395070024248170111330812116209506040587375645104098917889587241942108463572200718332623995577682103834152700
|
1090619483281566556290922790549327528200626948485170875652987014421898324770086909860581511871606040476020677871486475703566819999107655409626197178732278
|
[
[
5.655770981,
0,
0
],
[
0,
11.97424255,
0
],
[
0,
0,
2.452402673
]
] |
[
[
0,
3.55505,
0.6131
],
[
2.82789,
9.54217,
0.6131
],
[
0,
8.41919,
1.8393
],
[
2.82789,
2.43207,
1.8393
],
[
0,
5.63068,
0.6131
],
[
2.82789,
11.6178,
0.6131
],
[
0,
6.34357,
1.8393
],
[
2.82789,
0.35645,
1.8393
],
[
1.40342,
2.20637,
0.6131
],
[
4.23131,
8.19349,
0.6131
],
[
1.40342,
9.76788,
1.8393
],
[
4.23131,
3.78075,
1.8393
],
[
4.25235,
2.20637,
0.6131
],
[
1.42446,
8.19349,
0.6131
],
[
4.25235,
9.76788,
1.8393
],
[
1.42446,
3.78075,
1.8393
]
] |
[
true,
true,
true
] |
Mn4N12
|
MnN3
|
A3B
|
[
"Mn",
"N"
] |
[
0.25,
0.75
] |
[
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__Ca3MnN3__x0_73"
] | null |
data/MD/5538/MD_9298897788755258307845538.json
| null | null | null |
{"input": {"incar": "System = Ca3MnN3 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 4*3 12*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW= 150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n#(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 5 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n#(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\n#RINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack\n 4 4 6\n 0 0 0\n\n", "potcars": ["PAW_PBE Mn 06Sep2000", "PAW_PBE N 08Apr2002"]}, "hash": "9298897788755258307845538974214313044276059427816371272483861690810713878188322007623745843749950242994140607074169944801721266993935786454877422261772900", "id": "MD_9298897788755258307845538"}
|
PO_4926672415793525673828011
|
4926672415793525673828011894845682723414296748243923376424176238437402694561072683428264000060814274756209337731563818161500508748123388203403089389526078
| 2025-04-16T15:44:05
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.20372
|
[
[
-0.011671,
0.018341,
0.00781
],
[
-0.032808,
0.029136,
0.001668
],
[
-0.01745,
0.025749,
0.003253
],
[
-0.029872,
0.026583,
-0.000552
],
[
0.050333,
-0.045666,
-0.001278
],
[
0.019745,
-0.029856,
-0.004434
],
[
0.027929,
-0.024677,
-0.004367
],
[
0.004549,
0.003217,
0.015332
],
[
0.003219,
-0.001808,
0.009374
],
[
0.001209,
-0.000661,
-0.001498
],
[
0.001654,
-0.0026,
0.004122
],
[
-0.002601,
0.000254,
-0.000518
],
[
-0.003235,
0.00266,
-0.006537
],
[
-0.001348,
0.000244,
-0.000208
],
[
-0.001273,
0.001189,
-0.009925
],
[
-0.000737,
0.002177,
0.02088
],
[
-0.005269,
0.005316,
-0.009224
],
[
-0.001826,
0.003391,
-0.002981
],
[
-0.002812,
0.006111,
-0.008382
],
[
0.005909,
0.000081,
0.023565
],
[
0.002144,
-0.00617,
0.001098
],
[
0.001116,
-0.004975,
-0.009161
],
[
0.002811,
-0.005395,
0.003361
],
[
-0.003302,
-0.000374,
-0.000957
],
[
0.00151,
-0.001029,
0.011418
],
[
-0.001477,
0.001128,
0.003047
],
[
-0.000409,
0.000027,
0.006895
],
[
-0.001849,
-0.000888,
0.000524
],
[
0.003303,
-0.002358,
-0.016494
],
[
0.000642,
-0.002375,
-0.006043
],
[
0.001124,
-0.000351,
-0.011763
],
[
-0.002692,
0.00054,
0.004998
],
[
0.00344,
0.003996,
-0.017493
],
[
0.001158,
0.002982,
-0.004335
],
[
-0.000216,
0.00374,
-0.011753
],
[
-0.000417,
-0.000919,
0.002325
],
[
-0.001403,
-0.004519,
0.015787
],
[
-0.000315,
-0.002915,
0.007294
],
[
-0.001898,
-0.001483,
0.007221
],
[
-0.008613,
-0.002994,
-0.008681
],
[
0.015539,
-0.004835,
-0.001114
],
[
-0.001388,
-0.003522,
-0.006637
],
[
0.004212,
-0.002361,
-0.002985
],
[
0.001817,
0.002901,
0.008663
],
[
-0.004666,
0.007612,
-0.003123
],
[
0.002672,
0.00361,
0.005324
],
[
0.001062,
0.002529,
-0.001724
],
[
-0.001264,
-0.000229,
-0.006962
],
[
-0.008128,
0.00979,
0.001526
],
[
-0.003237,
0.005824,
0.015041
],
[
-0.005819,
0.006324,
-0.001765
],
[
-0.005498,
0.001443,
-0.020921
],
[
0.005826,
-0.011871,
0.004038
],
[
-0.000565,
-0.005934,
0.001171
],
[
0.001612,
-0.004374,
0.001133
],
[
0.012306,
-0.003739,
-0.003914
],
[
0.011064,
-0.005648,
0.00577
],
[
0.013465,
-0.013618,
0.003998
],
[
0.010361,
-0.005238,
0.003233
],
[
-0.019115,
0.002635,
0.003863
],
[
-0.016176,
0.005927,
-0.010803
],
[
-0.020241,
0.002497,
-0.000024
],
[
-0.02181,
0.005626,
-0.006024
],
[
-0.010696,
0.002763,
0.004194
],
[
-0.011146,
-0.003458,
0.013668
],
[
-0.012456,
0.001919,
0.005247
],
[
-0.013632,
-0.000805,
0.010174
],
[
0.010408,
0.000976,
-0.00237
],
[
0.021412,
-0.004431,
-0.015488
],
[
0.015343,
-0.000668,
-0.006367
],
[
0.016072,
-0.000218,
-0.011056
],
[
-0.013736,
0.00337,
0.007304
],
[
-0.008715,
0.011352,
-0.009411
],
[
-0.011968,
0.006147,
0.002051
],
[
-0.0137,
0.009425,
-0.004721
],
[
0.019075,
-0.004604,
-0.004441
],
[
0.02295,
-0.007721,
0.009197
],
[
0.019143,
-0.007924,
0.002723
],
[
0.018055,
-0.006376,
0.000614
],
[
0.006441,
0.004726,
0.006782
],
[
0.014439,
0.004766,
-0.018905
],
[
0.013483,
0.003708,
-0.005345
],
[
0.012005,
0.005743,
-0.013654
],
[
-0.01187,
-0.002619,
0.002506
],
[
-0.01676,
-0.003367,
0.012633
],
[
-0.013199,
0.001104,
0.007325
],
[
-0.017795,
-0.002564,
0.007084
],
[
0.000382,
-0.011786,
0.015221
],
[
-0.004611,
-0.014711,
-0.012787
],
[
0.002837,
-0.014574,
0.000058
],
[
0.001479,
-0.014132,
-0.007752
],
[
-0.002211,
0.020193,
-0.000685
],
[
-0.006491,
0.017387,
0.009515
],
[
-0.000675,
0.016635,
0.002087
],
[
-0.000915,
0.0194,
0.007729
],
[
-0.002562,
0.018153,
-0.003825
],
[
-0.002626,
0.014524,
0.009248
],
[
-0.003066,
0.015209,
-0.001131
],
[
-0.002356,
0.016883,
0.004856
],
[
0.002145,
-0.018628,
0.003197
],
[
0.001602,
-0.021276,
-0.015379
],
[
0.004177,
-0.023961,
-0.004097
],
[
0.00247,
-0.020842,
-0.008701
],
[
-0.001612,
-0.003034,
0.004421
],
[
0.002976,
-0.008235,
0.00848
],
[
-0.003102,
-0.013085,
0.003493
],
[
0.001198,
-0.007784,
0.004427
],
[
0.001421,
0.010734,
-0.003922
],
[
0.002726,
0.012739,
-0.011089
],
[
0.003327,
0.012757,
-0.006888
],
[
0.000977,
0.015591,
-0.01045
],
[
0.005989,
0.010131,
0.005651
],
[
0.001402,
0.010849,
-0.011625
],
[
0.000945,
0.012974,
-0.00179
],
[
-0.002588,
0.011897,
-0.009388
],
[
-0.002174,
-0.012336,
0.00432
],
[
-0.000418,
-0.021997,
0.01466
],
[
-0.004383,
-0.016272,
0.006775
],
[
0.000255,
-0.014839,
0.004475
]
] |
[] | null | null | null | null | null | null | 0.067974
| 0.015485
| null |
CO_9867985387283260252121646
|
9867985387283260252121646510001823999622102950163155594125160110321573996770483282474682485820931903886755670987303064427313144483996890479537924336756077
|
8403441998709765241946902911696094320123288159476160610471730554138197246022556196533552567690279727540469318873571442525783904705902292558090614883327519
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
2.97565,
3.30876,
-0.01306
],
[
9.2713,
3.27046,
-0.04141
],
[
3.06922,
9.70341,
-0.00032
],
[
9.34371,
9.68999,
-0.02029
],
[
9.25895,
2.29562,
5.00781
],
[
3.24567,
8.46153,
5.01264
],
[
9.43388,
8.46477,
4.97869
],
[
1.44659,
1.17771,
2.2105
],
[
7.65006,
1.15008,
2.07308
],
[
1.55197,
7.44325,
2.08168
],
[
7.78833,
7.43487,
2.03797
],
[
1.14031,
0.64323,
7.03753
],
[
7.3238,
0.55736,
7.1575
],
[
1.20492,
6.87743,
7.20748
],
[
7.45178,
6.85587,
7.21217
],
[
4.55874,
4.35875,
3.03211
],
[
10.85768,
4.40966,
2.89044
],
[
4.74657,
10.71409,
2.93366
],
[
10.99488,
10.69392,
2.92214
],
[
4.31902,
3.70772,
7.98209
],
[
10.5809,
3.71644,
7.99362
],
[
4.46688,
10.01566,
8.00111
],
[
10.71079,
9.99494,
7.92957
],
[
1.48123,
4.38295,
2.65222
],
[
7.70419,
4.35288,
2.57554
],
[
1.61323,
10.64755,
2.67251
],
[
7.84354,
10.6277,
2.59882
],
[
1.16288,
3.73372,
7.56876
],
[
7.412,
3.71831,
7.60785
],
[
1.31604,
10.04736,
7.53245
],
[
7.5558,
10.01264,
7.54926
],
[
4.55133,
1.23755,
2.48857
],
[
10.80974,
1.20525,
2.41169
],
[
4.69343,
7.49103,
2.38153
],
[
10.93313,
7.50566,
2.34873
],
[
4.22334,
0.56796,
7.5381
],
[
10.50763,
0.54856,
7.51587
],
[
4.35895,
6.84224,
7.65602
],
[
10.6073,
6.84097,
7.60465
],
[
1.44476,
1.17486,
3.80078
],
[
7.71058,
1.19105,
3.69478
],
[
1.61145,
7.46618,
3.70454
],
[
7.82658,
7.46295,
3.66263
],
[
1.17207,
0.66505,
8.66314
],
[
7.40597,
0.57064,
8.78129
],
[
1.26165,
6.93872,
8.8306
],
[
7.51851,
6.91133,
8.8351
],
[
4.50183,
4.34515,
1.40734
],
[
10.8238,
4.35761,
1.26635
],
[
4.69532,
10.68156,
1.30883
],
[
10.95994,
10.67826,
1.29767
],
[
4.32727,
3.73974,
6.39334
],
[
10.48648,
3.70894,
6.37196
],
[
4.42105,
9.92365,
6.38087
],
[
10.62212,
9.93565,
6.30787
],
[
1.69259,
5.54993,
1.64223
],
[
7.99119,
5.53505,
1.62044
],
[
1.89227,
11.85031,
1.73581
],
[
8.13061,
11.81558,
1.64741
],
[
1.11678,
5.0248,
6.73737
],
[
7.38527,
4.98395,
6.74453
],
[
1.27761,
11.29929,
6.65707
],
[
7.52212,
11.2608,
6.6649
],
[
1.37504,
3.11765,
1.72452
],
[
7.60457,
3.11003,
1.62373
],
[
1.47763,
9.4286,
1.69418
],
[
7.70131,
9.40373,
1.63173
],
[
1.219,
2.52685,
6.61227
],
[
7.54409,
2.50294,
6.63235
],
[
1.44718,
8.80253,
6.58749
],
[
7.68185,
8.7758,
6.59754
],
[
4.30858,
-0.00326,
3.37116
],
[
10.52737,
0.01968,
3.36205
],
[
4.4241,
6.32266,
3.35757
],
[
10.64165,
6.31661,
3.29618
],
[
4.27908,
-0.69204,
8.43815
],
[
10.54266,
-0.70824,
8.39532
],
[
4.38634,
5.57356,
8.51561
],
[
10.64617,
5.58979,
8.4845
],
[
4.70176,
2.47477,
3.39767
],
[
10.90935,
2.45299,
3.35382
],
[
4.83886,
8.73648,
3.32448
],
[
11.07383,
8.72567,
3.32185
],
[
4.10878,
1.78416,
8.52813
],
[
10.38937,
1.76559,
8.49817
],
[
4.23091,
8.07352,
8.61527
],
[
10.48106,
8.07653,
8.55813
],
[
5.79978,
1.05576,
1.58266
],
[
12.07791,
1.04906,
1.5619
],
[
5.93666,
7.30917,
1.50061
],
[
12.17626,
7.33352,
1.47219
],
[
5.48925,
0.7126,
6.6719
],
[
11.70615,
0.71371,
6.56722
],
[
5.58213,
7.02367,
6.73299
],
[
11.81484,
7.02645,
6.66411
],
[
0.21122,
4.55711,
3.50316
],
[
6.45701,
4.51588,
3.44808
],
[
0.3654,
10.81619,
3.54598
],
[
6.59913,
10.80288,
3.47393
],
[
-0.04491,
3.6089,
8.53906
],
[
6.17837,
3.54174,
8.51522
],
[
0.09667,
9.86039,
8.46277
],
[
6.33955,
9.83827,
8.48143
],
[
2.7086,
4.26316,
3.58246
],
[
8.94075,
4.15771,
3.52575
],
[
2.85462,
10.4086,
3.59804
],
[
9.07885,
10.40093,
3.5365
],
[
2.40744,
3.72227,
8.53238
],
[
8.64584,
3.71413,
8.57881
],
[
2.53753,
10.057,
8.52148
],
[
8.79033,
10.03961,
8.51733
],
[
3.31891,
1.42675,
1.52315
],
[
9.58622,
1.39921,
1.44613
],
[
3.4537,
7.71386,
1.44285
],
[
9.6975,
7.73737,
1.41184
],
[
3.00168,
0.53001,
6.5955
],
[
9.2487,
0.54325,
6.57701
],
[
3.13376,
6.83069,
6.67899
],
[
9.37038,
6.8131,
6.63998
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__01_128"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_4922284126238630768094308
|
4922284126238630768094308592574968810037616571587122505814890487684746084884469307465874912292172261495741480996074184398785629641602332042165341889032733
| 2025-04-16T22:04:30
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -711.347239
|
[
[
0.628164,
-0.628164,
-0.015591
],
[
-0.008616,
-0.038918,
-0.019249
],
[
-0.006432,
0.017522,
-0.01202
],
[
-0.063367,
-0.078787,
0.074176
],
[
0.002401,
0.012156,
0.001988
],
[
-0.002681,
0.002681,
-0.007051
],
[
-0.012434,
-0.020765,
-0.031064
],
[
-0.017522,
0.006432,
-0.01202
],
[
-0.012156,
-0.002401,
0.001988
],
[
0.078787,
0.063367,
0.074176
],
[
-0.000941,
-0.001612,
0.007608
],
[
-0.008684,
0.008684,
-0.002721
],
[
0.038918,
0.008616,
-0.019249
],
[
0.001612,
0.000941,
0.007608
],
[
0.020765,
0.012434,
-0.031064
],
[
0.006996,
-0.005965,
-0.004043
],
[
0.005965,
-0.006996,
-0.004043
],
[
-0.008247,
0.036057,
0.033794
],
[
-0.001148,
-0.020328,
0.011779
],
[
0.020328,
0.001148,
0.011779
],
[
-0.036057,
0.008247,
0.033794
],
[
-0.003638,
0.001081,
-0.032543
],
[
-0.001081,
0.003638,
-0.032543
],
[
-0.013495,
0.013495,
-0.00892
],
[
-0.01073,
-0.023127,
0.001321
],
[
-0.019507,
0.019021,
-0.001761
],
[
-0.047276,
-0.053056,
0.038681
],
[
0.021648,
0.019905,
-0.00071
],
[
-0.029656,
0.029656,
-0.023846
],
[
0.02305,
-0.027643,
-0.010491
],
[
-0.019021,
0.019507,
-0.001761
],
[
-0.019905,
-0.021648,
-0.00071
],
[
-0.044487,
0.044487,
-0.007307
],
[
0.053056,
0.047276,
0.038681
],
[
-0.017789,
0.022553,
-0.016314
],
[
-0.048602,
0.048602,
0.010894
],
[
0.023127,
0.01073,
0.001321
],
[
-0.022553,
0.017789,
-0.016314
],
[
0.027643,
-0.02305,
-0.010491
],
[
-0.072513,
0.072513,
0.271376
],
[
-0.016973,
0.016973,
-0.010541
],
[
-0.01194,
-0.010589,
-0.007094
],
[
0.014364,
0.02022,
0.004857
],
[
0.010589,
0.01194,
-0.007094
],
[
-0.02022,
-0.014364,
0.004857
],
[
-0.004207,
0.004207,
-0.013547
],
[
-0.037488,
0.037488,
0.017277
],
[
-0.015691,
0.015691,
-0.004565
],
[
0.006086,
0.026703,
-0.004752
],
[
0.011173,
0.010326,
-0.005423
],
[
-0.046017,
-0.191141,
0.032526
],
[
-0.000927,
-0.008575,
0.001651
],
[
-0.013355,
0.013355,
-0.005664
],
[
-0.009329,
0.009753,
-0.017072
],
[
-0.010326,
-0.011173,
-0.005423
],
[
0.008575,
0.000927,
0.001651
],
[
-0.068635,
0.068635,
-0.008218
],
[
0.191141,
0.046017,
0.032526
],
[
-0.000015,
0.042631,
-0.000065
],
[
-0.035642,
0.035642,
0.007509
],
[
-0.026703,
-0.006086,
-0.004752
],
[
-0.042631,
0.000015,
-0.000065
],
[
-0.009753,
0.009329,
-0.017072
],
[
-0.030049,
0.027958,
0.000584
],
[
-0.02017,
0.026024,
-0.008765
],
[
0.020661,
0.00656,
-0.015978
],
[
-0.059612,
-0.124949,
0.052352
],
[
0.132578,
0.051886,
-0.074674
],
[
0.014615,
-0.000355,
-0.009836
],
[
0.010087,
-0.013756,
-0.020514
],
[
-0.027958,
0.030049,
0.000584
],
[
-0.028558,
0.007114,
0.003949
],
[
-0.028481,
-0.00101,
0.002886
],
[
-0.013678,
0.012263,
-0.007252
],
[
0.000355,
-0.014615,
-0.009836
],
[
-0.00656,
-0.020661,
-0.015978
],
[
-0.01498,
0.019719,
-0.029599
],
[
0.00101,
0.028481,
0.002886
],
[
-0.01588,
-0.036538,
0.016199
],
[
0.036538,
0.01588,
0.016199
],
[
-0.11152,
0.062746,
-0.038254
],
[
-0.051886,
-0.132578,
-0.074674
],
[
0.019695,
0.034215,
-0.005481
],
[
-0.002443,
0.01579,
-0.003989
],
[
0.124949,
0.059612,
0.052352
],
[
-0.062746,
0.11152,
-0.038254
],
[
-0.007114,
0.028558,
0.003949
],
[
-0.040433,
0.020167,
-0.006949
],
[
0.013756,
-0.010087,
-0.020514
],
[
-0.01579,
0.002443,
-0.003989
],
[
-0.019719,
0.01498,
-0.029599
],
[
-0.012263,
0.013678,
-0.007252
],
[
-0.034215,
-0.019695,
-0.005481
],
[
-0.026024,
0.02017,
-0.008765
],
[
-0.020167,
0.040433,
-0.006949
]
] |
[] | null | null | null | null | null | null | 0.888495
| 0.055911
| null |
CO_1011920082234961632969648
|
10119200822349616329696486018111312450751164017393832991081344985781248451720082288980171583727555026365464475463808919933053237405020920893716993498268469
|
2481882400371271595208875714936808819245273171309247471962023007964031482712673195326700970798980260148940987465893854695814276680723813970906891675342930
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
4.63036,
15.23097,
2.69497
],
[
5.20648,
6.49829,
2.56807
],
[
1.38139,
5.19089,
2.41991
],
[
6.66555,
2.70554,
2.45948
],
[
10.55203,
1.19369,
2.57343
],
[
13.25699,
6.60435,
2.42377
],
[
9.36896,
5.23869,
2.40336
],
[
14.72679,
2.53454,
2.42809
],
[
2.72223,
9.36565,
2.56526
],
[
1.21039,
13.25213,
2.45131
],
[
6.54655,
10.68093,
2.46927
],
[
10.65299,
9.20835,
2.47848
],
[
13.36304,
14.65486,
2.56807
],
[
9.18041,
13.31478,
2.46927
],
[
14.62264,
10.49238,
2.40336
],
[
0.08456,
0.05037,
-0.05267
],
[
3.9219,
3.8877,
-0.05267
],
[
7.82634,
15.89666,
0.01387
],
[
12.01023,
3.88619,
0.01626
],
[
0.02973,
7.90745,
0.00809
],
[
3.96468,
12.03499,
0.01387
],
[
7.91994,
7.9585,
0.05957
],
[
11.90284,
11.9414,
0.05957
],
[
0.95102,
3.02125,
4.67837
],
[
6.84741,
5.06948,
4.70785
],
[
2.93145,
6.79445,
0.32413
],
[
5.10351,
1.18884,
0.31162
],
[
9.0888,
2.85544,
4.70056
],
[
14.71086,
5.15048,
4.57715
],
[
10.8336,
6.78849,
0.23461
],
[
13.12323,
0.98447,
0.3323
],
[
1.06048,
10.82888,
4.69239
],
[
6.99387,
12.86747,
4.72516
],
[
2.72708,
14.81417,
0.30345
],
[
5.01541,
9.124,
0.32457
],
[
9.19755,
10.66379,
4.62355
],
[
14.79186,
13.01393,
4.70785
],
[
10.73733,
14.84593,
0.32457
],
[
13.07284,
9.02773,
0.23461
],
[
3.89473,
0.07754,
0.65004
],
[
15.80389,
4.05745,
3.96591
],
[
11.91953,
15.86581,
0.95781
],
[
8.07763,
4.07258,
4.09626
],
[
3.99553,
7.94181,
0.95781
],
[
-0.15666,
11.84005,
4.08809
],
[
11.91519,
7.94614,
0.82135
],
[
8.08916,
11.77217,
4.02153
],
[
0.82236,
3.1499,
1.28617
],
[
6.87812,
5.04945,
1.33338
],
[
2.97378,
6.79856,
3.70043
],
[
5.30178,
1.24722,
3.70566
],
[
9.08642,
2.88528,
1.32792
],
[
14.6632,
5.19814,
1.19262
],
[
10.83911,
6.78243,
3.61333
],
[
13.11912,
0.94214,
3.7086
],
[
1.03064,
10.83126,
1.31975
],
[
7.1056,
12.75574,
1.33833
],
[
2.6687,
14.6159,
3.69749
],
[
4.96756,
9.13029,
3.70132
],
[
9.24342,
10.61792,
1.23923
],
[
14.81188,
12.98322,
1.33338
],
[
10.73104,
14.89378,
3.70132
],
[
13.07891,
9.02223,
3.61333
],
[
0.38645,
1.65028,
3.98555
],
[
7.12739,
6.51366,
3.98188
],
[
1.50851,
7.19355,
1.04321
],
[
6.41268,
0.60052,
1.1415
],
[
4.78494,
2.59413,
1.0661
],
[
3.44128,
5.43889,
1.11102
],
[
5.50931,
4.51042,
3.92342
],
[
2.32198,
3.58582,
3.98555
],
[
8.53805,
1.49436,
3.96042
],
[
15.16358,
6.54425,
3.81831
],
[
9.43471,
7.1744,
1.00912
],
[
14.47879,
0.47465,
1.11919
],
[
12.72413,
2.40741,
1.05138
],
[
11.31771,
5.42096,
1.0181
],
[
13.31709,
4.69776,
3.81831
],
[
10.5128,
3.17372,
3.93923
],
[
0.74221,
9.40488,
3.93106
],
[
7.48115,
14.26731,
4.02291
],
[
1.3218,
15.13274,
1.05793
],
[
6.45659,
8.78423,
1.03165
],
[
4.46627,
10.46493,
1.11996
],
[
3.31541,
13.505,
1.13333
],
[
5.59402,
12.38019,
4.02291
],
[
2.42156,
11.37963,
3.95225
],
[
8.74809,
9.27111,
3.86634
],
[
15.35092,
14.35203,
3.92342
],
[
9.39641,
15.39507,
1.11996
],
[
14.44038,
8.54362,
1.0181
],
[
12.68694,
10.42662,
1.00912
],
[
11.07711,
13.40475,
1.03165
],
[
13.34768,
12.73395,
3.98188
],
[
10.59022,
11.11325,
3.86634
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__02_127"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_4924663230334457358708581
|
492466323033445735870858130674958778191752234724865522680601973879134923592868222257857546399116691478049240771938644191401740400141606779057476866624078
| 2025-04-16T20:47:27
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -927.591561
|
[
[
0.00445,
-0.005106,
-0.002739
],
[
0.00338,
-0.002816,
0.002786
],
[
0.003423,
-0.001893,
0.000875
],
[
0.001526,
-0.004474,
-0.000384
],
[
0.178101,
0.037245,
-0.001254
],
[
-0.004104,
0.004885,
0.000567
],
[
-0.002384,
0.001394,
0.001053
],
[
-0.00215,
-0.000118,
0.001467
],
[
0.002901,
0.000921,
0.00028
],
[
-0.002186,
0.001937,
0.000441
],
[
0.000394,
-0.001054,
0.003606
],
[
-0.004793,
0.00032,
-0.001524
],
[
-0.001385,
-0.000887,
-0.0091
],
[
-0.000965,
0.002196,
0.003117
],
[
-0.001312,
-0.001569,
-0.000925
],
[
0.010403,
0.004179,
-0.012725
],
[
0.005061,
-0.007623,
0.022732
],
[
-0.001612,
-0.000707,
-0.000915
],
[
-0.000002,
-0.001865,
0.000623
],
[
-0.010932,
-0.001487,
-0.003691
],
[
-0.011321,
0.002433,
0.009621
],
[
-0.001296,
0.000051,
-0.000798
],
[
-0.002246,
0.001492,
0.001028
],
[
-0.003263,
-0.00133,
-0.006313
],
[
0.002848,
-0.001383,
-0.004685
],
[
-0.000487,
0.0003,
0.000255
],
[
-0.00109,
0.002608,
-0.003269
],
[
-0.007561,
-0.000759,
0.005779
],
[
-0.005884,
0.00166,
0.0004
],
[
-0.000925,
0.001007,
0.0016
],
[
-0.002013,
-0.002279,
0.00163
],
[
0.004401,
0.001186,
-0.002951
],
[
-0.006514,
-0.005305,
-0.008805
],
[
0.000108,
0.000421,
-0.000666
],
[
0.001609,
0.000624,
0.000543
],
[
-0.004432,
0.000906,
-0.002187
],
[
-0.001579,
-0.001623,
0.00248
],
[
-0.001811,
-0.000751,
-0.00087
],
[
-0.001883,
0.000604,
0.002178
],
[
0.01172,
0.001275,
-0.00362
],
[
0.002821,
-0.000802,
-0.006938
],
[
0.000057,
-0.000715,
0.000557
],
[
-0.000661,
-0.000554,
-0.002173
],
[
-0.000762,
-0.000472,
-0.001444
],
[
-0.000714,
0.000957,
0.009711
],
[
-0.000583,
0.001601,
0.003242
],
[
-0.001283,
-0.000426,
-0.000292
],
[
0.00711,
0.001246,
-0.0081
],
[
0.005521,
-0.00563,
0.002231
],
[
-0.000632,
0.001731,
0.001364
],
[
-0.000523,
-0.002622,
-0.001788
],
[
-0.03456,
-0.003627,
-0.008118
],
[
-0.031372,
0.006372,
0.009047
],
[
-0.000359,
-0.000743,
-0.000837
],
[
-0.001281,
0.000898,
0.002539
],
[
-0.01397,
0.001079,
-0.000589
],
[
-0.001171,
0.000885,
-0.001628
],
[
-0.00303,
-0.000341,
0.000117
],
[
-0.005524,
-0.007084,
0.002575
],
[
0.003439,
0.000905,
0.005357
],
[
0.000501,
0.000602,
-0.001092
],
[
0.002571,
-0.000445,
-0.000079
],
[
-0.000886,
0.000601,
-0.000348
],
[
0.002002,
0.000078,
-0.004086
],
[
0.008215,
0.000481,
0.002404
],
[
0.003476,
0.000496,
0.001116
],
[
0.001056,
0.000672,
0.000407
],
[
-0.010687,
0.001475,
0.001732
],
[
-0.000355,
-0.002751,
-0.001981
],
[
-0.002978,
0.000072,
0.001972
],
[
-0.00258,
-0.001084,
0.000228
],
[
0.003657,
0.004095,
-0.000341
],
[
-0.000242,
-0.005599,
-0.003737
],
[
0.00637,
-0.000311,
-0.001374
],
[
0.012938,
-0.005179,
0.001496
],
[
-0.00506,
0.000567,
-0.003821
],
[
-0.006487,
-0.000286,
0.003962
],
[
-0.006299,
0.000396,
-0.002671
],
[
-0.006055,
0.004485,
0.006236
],
[
-0.003922,
0.000642,
-0.00127
],
[
-0.017516,
-0.002223,
-0.00561
],
[
-0.00409,
0.000346,
-0.000691
],
[
-0.002249,
-0.000759,
0.00253
],
[
-0.002085,
-0.000574,
-0.002848
],
[
-0.00328,
-0.000196,
0.001574
],
[
-0.00062,
-0.000649,
-0.001294
],
[
0.000574,
0.002617,
0.000693
],
[
-0.006155,
0.005825,
0.003811
],
[
0.000007,
0.001167,
-0.000058
],
[
-0.001027,
0.004544,
-0.00074
],
[
0.000395,
0.008102,
-0.000995
],
[
0.000054,
-0.000691,
-0.003645
],
[
-0.002426,
-0.007157,
0.003948
],
[
-0.001216,
-0.002441,
-0.001123
],
[
0.000211,
-0.003032,
0.003333
],
[
0.008591,
-0.018319,
0.013149
],
[
0.002647,
-0.003184,
-0.000542
],
[
-0.000634,
-0.003238,
-0.000653
],
[
0.0016,
-0.00399,
-0.000489
],
[
-0.00677,
0.004728,
0.003493
],
[
-0.008586,
0.001681,
-0.008596
],
[
-0.00152,
0.003802,
0.000862
],
[
-0.002506,
0.000615,
0.000745
],
[
0.007557,
0.00754,
-0.011018
],
[
0.007671,
0.007792,
0.00355
],
[
-0.000678,
0.003919,
0.001144
],
[
-0.002007,
0.000762,
-0.001849
],
[
-0.007597,
-0.003797,
0.004968
],
[
-0.009004,
-0.000049,
0.006538
],
[
-0.000983,
-0.001324,
0.001349
],
[
-0.001425,
-0.002257,
0.000946
],
[
0.002203,
-0.002265,
0.00089
],
[
-0.00182,
-0.011991,
-0.008398
],
[
-0.000924,
-0.004316,
0.000256
],
[
-0.00017,
-0.004162,
0.002895
],
[
-0.003461,
0.005025,
-0.004739
],
[
-0.003268,
-0.00142,
-0.000754
],
[
-0.002682,
0.001846,
-0.00242
],
[
-0.000764,
0.001448,
0.000565
]
] |
[] | null | null | null | null | null | null | 0.181958
| 0.007797
| null |
CO_1241774175436299303775873
|
12417741754362993037758733682866018507861809689111412860839109440976063417359545773656144903096567674779445971877127811285073754685899556856991241813480969
|
7623568111184659411653219364728185947243738239118711448420396134198774982758370263416365789309440808504625427672930605403685079335922359541774944252416923
|
[
[
12.558644885,
-0.036274719,
-0.063954091
],
[
0.261561646,
12.639507507,
0.080863947
],
[
-0.602779187,
-1.254220326,
10.713810184
]
] |
[
[
3.3304,
2.98201,
0.01718
],
[
8.79601,
1.85056,
10.61379
],
[
3.34535,
9.43372,
0.08793
],
[
8.95509,
8.17715,
10.70306
],
[
1.30006,
3.47294,
5.33056
],
[
2.91803,
8.85613,
5.43518
],
[
9.2584,
8.8531,
5.35952
],
[
1.35556,
1.35221,
2.30379
],
[
7.64951,
1.2994,
2.25862
],
[
1.49687,
7.65703,
2.32591
],
[
7.7824,
7.59271,
2.27608
],
[
1.15798,
0.52126,
7.72533
],
[
7.44122,
0.62744,
7.44946
],
[
1.25937,
6.89226,
7.76112
],
[
7.54052,
6.88117,
7.60147
],
[
4.56871,
4.39784,
3.13843
],
[
10.76067,
4.39263,
3.00154
],
[
4.69983,
10.76641,
3.18309
],
[
10.97889,
10.75786,
3.06867
],
[
4.29492,
3.73352,
8.40476
],
[
10.62107,
3.70351,
8.3912
],
[
4.44862,
10.06979,
8.49249
],
[
10.73091,
10.04492,
8.45836
],
[
1.42923,
4.51145,
2.55965
],
[
7.68981,
4.4547,
2.62822
],
[
1.56679,
10.79233,
2.82646
],
[
7.85386,
10.76664,
2.74221
],
[
1.15555,
3.72988,
8.33383
],
[
7.45749,
3.71823,
7.92015
],
[
1.30599,
10.04564,
8.21231
],
[
7.58661,
10.07008,
8.05666
],
[
4.5132,
1.29145,
2.73608
],
[
10.80828,
1.29524,
2.57722
],
[
4.64187,
7.59297,
2.73537
],
[
10.92289,
7.57818,
2.62069
],
[
4.26719,
0.55815,
7.94579
],
[
10.55189,
0.53378,
7.95726
],
[
4.38244,
6.88586,
8.0253
],
[
10.65986,
6.87194,
7.98108
],
[
1.34661,
1.57897,
3.91461
],
[
7.71709,
1.34705,
3.84235
],
[
1.57235,
7.65418,
3.95238
],
[
7.9079,
7.64046,
3.89479
],
[
1.26068,
0.53733,
9.34894
],
[
7.48436,
0.68191,
9.07329
],
[
1.35564,
6.94367,
9.38058
],
[
7.63386,
6.95786,
9.22272
],
[
4.4772,
4.34392,
1.51671
],
[
10.71011,
4.35974,
1.37718
],
[
4.60206,
10.69517,
1.56179
],
[
10.88948,
10.66383,
1.44745
],
[
4.02695,
3.7085,
6.82304
],
[
10.83773,
3.66633,
6.80755
],
[
4.3224,
10.00414,
6.87427
],
[
10.67054,
9.97988,
6.83577
],
[
1.49801,
5.79189,
1.73611
],
[
7.7422,
5.72849,
1.7461
],
[
1.68927,
12.08696,
2.01654
],
[
7.9742,
12.04625,
1.894
],
[
1.2736,
4.92358,
7.3228
],
[
7.60744,
5.01627,
7.10471
],
[
1.43845,
11.27977,
7.31175
],
[
7.71633,
11.3242,
7.18202
],
[
1.48583,
3.29075,
1.59577
],
[
7.70653,
3.23622,
1.62955
],
[
1.63249,
9.61073,
1.78954
],
[
7.89987,
9.56597,
1.72822
],
[
1.12597,
2.50084,
7.36151
],
[
7.43479,
2.50003,
6.96916
],
[
1.33892,
8.82568,
7.2221
],
[
7.61013,
8.85385,
7.06317
],
[
4.40936,
0.00213,
3.56616
],
[
10.70664,
0.00498,
3.4082
],
[
4.5255,
6.31576,
3.5783
],
[
10.83279,
6.29959,
3.46748
],
[
4.1918,
-0.68803,
8.87282
],
[
10.44854,
-0.72422,
8.86063
],
[
4.2388,
5.62529,
8.89204
],
[
10.48327,
5.60384,
8.82738
],
[
4.4871,
2.51802,
3.6768
],
[
10.84221,
2.51545,
3.53325
],
[
4.59481,
8.79382,
3.74542
],
[
10.86822,
8.77817,
3.62863
],
[
4.26371,
1.78378,
8.94032
],
[
10.53579,
1.75545,
8.95173
],
[
4.34921,
8.09627,
9.02627
],
[
10.6314,
8.07299,
8.99262
],
[
5.76797,
1.31795,
1.82102
],
[
12.06535,
1.31049,
1.66682
],
[
5.8954,
7.68609,
1.85152
],
[
12.18688,
7.68143,
1.75018
],
[
5.52649,
0.57655,
7.06759
],
[
11.85083,
0.53237,
7.12502
],
[
5.64565,
6.92698,
7.15538
],
[
11.96244,
6.88367,
7.15259
],
[
0.17761,
4.42754,
3.495
],
[
6.44111,
4.40594,
3.52292
],
[
0.28364,
10.69697,
3.66789
],
[
6.58753,
10.6953,
3.60952
],
[
-0.10759,
3.788,
9.19229
],
[
6.1795,
3.73601,
8.79732
],
[
0.03867,
10.00429,
9.07443
],
[
6.32677,
10.01317,
8.93756
],
[
2.58924,
4.4151,
3.6166
],
[
8.9298,
4.39167,
3.54905
],
[
2.76739,
10.64554,
3.82693
],
[
9.06764,
10.646,
3.72983
],
[
2.40845,
3.63424,
9.24677
],
[
8.67056,
3.57764,
8.91663
],
[
2.52908,
9.94736,
9.19078
],
[
8.79765,
9.94218,
9.05153
],
[
3.29468,
1.38386,
1.73666
],
[
9.56893,
1.41361,
1.60839
],
[
3.431,
7.71797,
1.7396
],
[
9.70761,
7.67838,
1.62897
],
[
2.99804,
0.62083,
7.05551
],
[
9.33566,
0.61411,
7.00508
],
[
3.15305,
7.00084,
7.04239
],
[
9.47733,
7.03768,
6.96489
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__08_16"
] | null |
data/MD/3484/MD_6739348826143086842023484.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=120#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nLCLIMB= TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6739348826143086842023484213199332429855933502314844933045973481721242986516390639567249961916388531486663049821852876253426551643818487932027431308400258", "id": "MD_6739348826143086842023484"}
|
PO_4924215158244619348196527
|
4924215158244619348196527302063517892428910383148332517188412162453564459259809490230345955522435598387157463498084905091160160145048230675380205045100074
| 2025-04-16T17:17:12
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -928.69834
|
[
[
-0.460887,
-0.467391,
-0.171355
],
[
0.014081,
-0.008893,
0.001091
],
[
0.000956,
-0.033964,
-0.006284
],
[
0.058985,
0.023939,
0.050557
],
[
-0.05683,
0.011685,
-0.042209
],
[
-0.00214,
0.012541,
0.002265
],
[
0.001041,
0.014324,
0.006418
],
[
-0.022913,
-0.029896,
0.023082
],
[
0.010324,
0.010787,
0.005322
],
[
0.01039,
0.006501,
0.008517
],
[
-0.009856,
0.015097,
-0.000035
],
[
0.000572,
-0.003606,
-0.017076
],
[
0.036276,
-0.055166,
0.001163
],
[
0.012528,
0.006701,
-0.004066
],
[
-0.031293,
0.038354,
0.007508
],
[
-0.027775,
0.024217,
0.008814
],
[
0.005333,
0.017448,
0.005496
],
[
0.010749,
-0.005136,
0.004796
],
[
0.04986,
-0.019365,
-0.007688
],
[
0.011501,
-0.020899,
0.012644
],
[
-0.016191,
0.043206,
0.005882
],
[
0.004585,
0.007279,
-0.011878
],
[
-0.005075,
0.002605,
0.011181
],
[
0.01334,
-0.003937,
0.019738
],
[
0.001076,
0.01623,
0.0012
],
[
0.004129,
0.02286,
0.002329
],
[
0.003826,
0.01231,
0.006585
],
[
0.012912,
0.014332,
0.005914
],
[
0.097392,
-0.099147,
0.036248
],
[
0.026696,
0.004103,
0.025312
],
[
-0.005822,
0.018888,
0.002236
],
[
-0.003663,
0.022625,
0.002935
],
[
0.002783,
0.00647,
-0.01558
],
[
0.006111,
-0.01536,
0.004221
],
[
-0.023823,
-0.014011,
0.009441
],
[
-0.005187,
0.005745,
0.000762
],
[
-0.103715,
0.03435,
-0.090749
],
[
-0.004547,
0.019695,
-0.005359
],
[
0.014542,
-0.016321,
0.002074
],
[
0.006584,
-0.016469,
0.039157
],
[
0.004382,
0.029139,
0.013554
],
[
-0.000414,
0.023154,
-0.011811
],
[
0.004791,
0.011758,
0.005444
],
[
0.007935,
0.007755,
-0.00517
],
[
0.076444,
-0.087572,
0.075658
],
[
0.017709,
0.004631,
0.012193
],
[
0.00038,
0.022508,
0.005811
],
[
-0.010901,
0.032606,
0.013523
],
[
0.001528,
0.012279,
0.004779
],
[
0.005425,
-0.005084,
0.019961
],
[
-0.010809,
-0.038989,
-0.014604
],
[
-0.000841,
0.008769,
-0.001022
],
[
-0.092544,
0.033145,
-0.12906
],
[
0.003455,
0.019111,
-0.031736
],
[
0.012555,
-0.008243,
-0.009676
],
[
-0.081108,
-0.024786,
-0.047611
],
[
0.000148,
0.011093,
0.003955
],
[
0.012106,
-0.012327,
0.002306
],
[
-0.007215,
0.021247,
-0.009242
],
[
-0.018511,
-0.009351,
0.002871
],
[
0.031704,
-0.075,
-0.030299
],
[
0.006016,
0.005294,
0.001095
],
[
0.00272,
0.016008,
0.00211
],
[
0.002699,
0.00354,
0.019087
],
[
0.002981,
0.027033,
0.009035
],
[
0.004466,
0.010141,
0.000828
],
[
0.081818,
-0.151667,
0.007571
],
[
-0.005487,
-0.003496,
0.005173
],
[
-0.02272,
0.041581,
0.001227
],
[
0.004719,
0.013735,
0.013479
],
[
-0.000562,
0.002314,
0.003542
],
[
0.033748,
0.034322,
-0.071725
],
[
0.004063,
0.015182,
0.004493
],
[
-0.002731,
0.008251,
-0.001229
],
[
0.041879,
-0.015465,
-0.023858
],
[
0.006672,
0.012876,
0.021871
],
[
0.011173,
-0.014882,
-0.007248
],
[
-0.006559,
0.021943,
-0.000216
],
[
0.00123,
0.025759,
-0.004405
],
[
0.012347,
0.024499,
0.02236
],
[
0.008188,
0.012763,
0.005277
],
[
0.006606,
0.01174,
0.003797
],
[
-0.008198,
-0.022881,
0.043108
],
[
0.006247,
-0.028987,
0.003981
],
[
-0.006109,
0.015588,
0.015626
],
[
0.017826,
0.02462,
0.000987
],
[
0.002794,
0.004626,
0.000905
],
[
0.038867,
-0.074943,
-0.003338
],
[
0.013369,
0.014012,
0.005542
],
[
-0.001971,
0.012444,
0.008749
],
[
0.017737,
0.006018,
0.024976
],
[
0.015776,
0.074056,
0.043341
],
[
0.04169,
-0.021923,
-0.003367
],
[
-0.00162,
0.01128,
-0.001604
],
[
-0.01684,
0.071889,
0.026525
],
[
-0.002315,
0.081788,
-0.040862
],
[
0.007878,
0.016782,
0.008733
],
[
0.018277,
0.000415,
0.008508
],
[
0.047406,
0.001482,
-0.00399
],
[
-0.001126,
0.015774,
0.013557
],
[
0.01923,
0.03005,
-0.007522
],
[
-0.021514,
-0.001827,
0.007808
],
[
0.002116,
0.014678,
-0.019599
],
[
-0.014803,
0.004069,
0.012268
],
[
0.002626,
0.011329,
0.008565
],
[
0.010838,
-0.008156,
0.026738
],
[
-0.004941,
0.011416,
0.014888
],
[
-0.001922,
0.014583,
0.053449
],
[
0.011785,
-0.023507,
-0.00547
],
[
0.003366,
0.006354,
-0.000179
],
[
-0.093432,
0.035855,
-0.071543
],
[
0.003777,
0.011859,
-0.009274
],
[
0.006386,
0.024087,
-0.005987
],
[
0.007961,
0.021873,
-0.013945
],
[
0.009979,
-0.004539,
-0.008762
],
[
0.060505,
-0.069921,
-0.000296
],
[
0.004598,
0.022151,
0.013819
],
[
0.000358,
0.016546,
0.00148
],
[
0.017056,
0.001013,
0.029487
]
] |
[] | null | null | null | null | null | null | 0.678405
| 0.040935
| null |
CO_1168530095870502323082736
|
11685300958705023230827368409158261864644072802356120839209718026772916707407110493420939552004222236734877678513797436167264752896106365458839118974908699
|
4629096725548407325347700226846065905743990757942211602263921499484231771297563423562511957967785519227313000157231435248743990151105809870597511717000709
|
[
[
11.932674288,
-0.001765777,
0.000037029
],
[
-0.002355522,
15.972501602,
0.000049418
],
[
0.000020253,
0.000025808,
7.199845106
]
] |
[
[
0.25496,
0.42038,
1.94158
],
[
2.97178,
11.97371,
0.02559
],
[
8.94545,
12.02798,
3.63782
],
[
8.87788,
3.94752,
7.13829
],
[
6.03464,
0.04485,
5.51041
],
[
5.93154,
7.88024,
1.79404
],
[
11.91567,
7.95097,
5.42279
],
[
1.38042,
1.97158,
6.07128
],
[
1.30214,
9.85742,
2.56664
],
[
7.25814,
9.8651,
6.16796
],
[
7.29383,
1.88054,
2.57679
],
[
10.66628,
14.09299,
6.20277
],
[
10.55796,
6.14381,
2.56569
],
[
4.58238,
6.02625,
6.07901
],
[
4.68024,
14.05157,
2.57533
],
[
4.28759,
2.08148,
0.84355
],
[
4.29554,
10.09018,
4.36581
],
[
10.24881,
10.07919,
0.77361
],
[
10.26456,
2.15521,
4.38233
],
[
1.66089,
5.91002,
0.78975
],
[
1.69466,
13.81928,
4.38571
],
[
7.6641,
13.86647,
0.77743
],
[
7.58008,
5.85449,
4.36743
],
[
0.01062,
4.6698,
5.3565
],
[
11.93163,
12.60528,
1.78264
],
[
5.97191,
12.62344,
5.372
],
[
5.93534,
4.60223,
1.73548
],
[
11.92417,
11.29876,
5.37127
],
[
11.86398,
3.4637,
1.69785
],
[
5.8937,
3.31686,
5.35471
],
[
5.98402,
11.30645,
1.77271
],
[
2.97002,
15.29669,
7.20151
],
[
2.95793,
7.35476,
3.55963
],
[
8.8992,
7.32752,
7.17917
],
[
9.00172,
15.34077,
3.57892
],
[
2.9904,
8.63667,
7.1681
],
[
3.09771,
0.59369,
3.66135
],
[
9.03655,
0.65345,
0.02194
],
[
8.9058,
8.64647,
3.57792
],
[
1.23096,
3.72431,
5.26208
],
[
1.23143,
11.66192,
1.62228
],
[
7.21208,
11.68716,
5.26834
],
[
7.21094,
3.70618,
1.60404
],
[
10.70384,
12.25491,
5.23342
],
[
10.59148,
4.34206,
1.52571
],
[
4.68545,
4.27502,
5.26811
],
[
4.74983,
12.24335,
1.59717
],
[
4.22722,
0.23463,
7.05383
],
[
4.20834,
8.27974,
3.40378
],
[
10.13681,
8.24897,
6.98364
],
[
10.22919,
0.31593,
3.41203
],
[
1.73265,
7.72665,
7.02527
],
[
1.83135,
15.64851,
3.53754
],
[
7.7908,
15.69798,
7.06734
],
[
7.6646,
7.71615,
3.45359
],
[
2.87103,
1.50417,
4.88424
],
[
2.78584,
9.54795,
1.20692
],
[
8.71016,
9.58735,
4.79304
],
[
8.80431,
1.57489,
1.24552
],
[
9.21792,
14.43736,
4.82161
],
[
9.06908,
6.5171,
1.28156
],
[
3.17145,
6.49367,
4.81968
],
[
3.16986,
14.39338,
1.25034
],
[
5.70632,
2.38792,
6.59409
],
[
5.77037,
10.41724,
3.01866
],
[
11.71102,
10.37546,
6.59637
],
[
11.66875,
2.57145,
2.95824
],
[
0.22053,
5.62356,
6.57364
],
[
0.24415,
13.51369,
3.00912
],
[
6.19378,
13.60346,
6.55371
],
[
6.14612,
5.55009,
2.9498
],
[
2.97091,
2.63459,
0.04013
],
[
2.99418,
10.66049,
3.54316
],
[
8.95619,
10.65579,
7.1461
],
[
8.92945,
2.69603,
3.59504
],
[
8.95602,
13.29614,
7.14013
],
[
8.9041,
5.3163,
3.56188
],
[
2.93068,
5.31193,
7.15186
],
[
3.00667,
13.25559,
3.57399
],
[
6.03543,
1.27519,
1.71267
],
[
5.96197,
9.29212,
5.33937
],
[
0.00478,
9.28369,
1.73696
],
[
0.07493,
1.35035,
5.2826
],
[
11.83108,
6.72551,
1.71633
],
[
0.01981,
14.64634,
5.34953
],
[
5.95493,
14.64366,
1.72615
],
[
5.89927,
6.65248,
5.32216
],
[
0.16921,
2.45233,
0.54272
],
[
0.14783,
10.35123,
4.16511
],
[
6.14336,
10.33498,
0.58476
],
[
6.09479,
2.34681,
4.16894
],
[
11.76346,
13.49329,
0.54095
],
[
11.7235,
5.61846,
4.15883
],
[
5.73564,
5.55649,
0.52885
],
[
5.8409,
13.48561,
4.10609
],
[
3.22632,
1.39241,
2.35567
],
[
3.15999,
9.61072,
5.9799
],
[
9.091,
9.57554,
2.36199
],
[
9.17499,
1.62163,
6.01949
],
[
2.75902,
6.51874,
2.28892
],
[
2.79226,
14.29285,
6.03181
],
[
8.79633,
14.3506,
2.4056
],
[
8.71839,
6.29881,
6.03911
],
[
1.71486,
0.23794,
0.09292
],
[
1.69076,
8.25081,
3.74707
],
[
7.62472,
8.21864,
0.07882
],
[
7.71915,
0.24274,
3.7375
],
[
10.31159,
15.74862,
0.15976
],
[
10.17581,
7.75677,
3.75194
],
[
4.24509,
7.726,
0.08045
],
[
4.35372,
15.6634,
3.83714
],
[
4.71553,
3.66187,
1.85732
],
[
4.69995,
11.74164,
5.54764
],
[
10.65441,
11.71806,
1.95293
],
[
10.65617,
3.78582,
5.51988
],
[
1.16308,
4.38377,
1.81683
],
[
1.27852,
12.16952,
5.5126
],
[
7.26033,
12.19419,
1.89918
],
[
7.18713,
4.19407,
5.47843
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__CaV2P2O10__NEB__01_9"
] | null |
data/MD/6544/MD_1253906054006060286616544.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 7 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "12539060540060602866165449464191887647883537819830917687780708982539735062502292221350658152149251697329648344124183031165893925521657746095666222325289623", "id": "MD_1253906054006060286616544"}
|
PO_4921414686426806396518218
|
4921414686426806396518218408567969140693458910332063540223932174319684226624800200090617840269915835605586293658394128401179237044771695523589626394139051
| 2025-04-16T15:09:30
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.198472
|
[
[
-0.016699,
0.013721,
0.000053
],
[
0.025632,
-0.01296,
0.00738
],
[
0.005458,
-0.023329,
-0.009227
],
[
0.022474,
-0.024783,
0.001418
],
[
0.091305,
-0.069931,
-0.003006
],
[
-0.009253,
0.027298,
-0.000268
],
[
-0.025776,
0.026079,
0.003426
],
[
-0.004021,
-0.008148,
-0.011006
],
[
0.00035,
0.000927,
0.022296
],
[
-0.003373,
-0.003873,
0.005577
],
[
-0.004362,
-0.000794,
-0.000078
],
[
-0.003364,
0.005491,
-0.008232
],
[
0.001341,
-0.000624,
0.015938
],
[
0.001327,
0.002375,
-0.018361
],
[
-0.001875,
-0.002674,
-0.0113
],
[
-0.003481,
0.001813,
-0.010964
],
[
-0.001233,
-0.004245,
0.004151
],
[
0.000513,
-0.004606,
-0.015535
],
[
0.002117,
-0.004524,
0.007542
],
[
0.011832,
0.006114,
0.021812
],
[
-0.00279,
0.004503,
-0.033458
],
[
-0.001586,
0.003145,
0.006439
],
[
-0.003423,
0.006655,
0.005253
],
[
-0.003901,
-0.006054,
0.023963
],
[
-0.000505,
-0.004077,
-0.001224
],
[
-0.000405,
-0.004903,
-0.012377
],
[
-0.001292,
0.003252,
-0.015286
],
[
-0.001364,
0.006244,
-0.02797
],
[
0.003962,
0.001386,
0.022711
],
[
-0.001195,
0.001713,
-0.001942
],
[
-0.001446,
0.001552,
0.016187
],
[
0.004924,
-0.002847,
-0.022844
],
[
-0.006318,
-0.004591,
0.004386
],
[
-0.003569,
-0.000443,
0.00121
],
[
-0.002912,
-0.003468,
0.016915
],
[
0.000501,
0.002876,
0.012486
],
[
-0.000332,
0.006553,
-0.001477
],
[
-0.000384,
0.007619,
-0.004203
],
[
-0.000508,
0.001787,
-0.007574
],
[
0.006913,
-0.026035,
0.004114
],
[
-0.013673,
0.000528,
-0.04083
],
[
0.003616,
0.007275,
0.015209
],
[
-0.006682,
0.008387,
0.004617
],
[
-0.010386,
0.017084,
-0.002345
],
[
0.008227,
-0.004364,
0.013277
],
[
-0.001842,
-0.002232,
-0.017436
],
[
0.001895,
0.000119,
0.024453
],
[
-0.012306,
0.011704,
0.002861
],
[
0.006218,
-0.002104,
0.027687
],
[
-0.000767,
-0.008883,
-0.016563
],
[
0.00218,
-0.007449,
-0.004353
],
[
0.034281,
0.000206,
-0.009817
],
[
-0.026791,
0.006548,
0.018741
],
[
0.002098,
0.006253,
0.004332
],
[
-0.012003,
0.009412,
-0.000752
],
[
-0.010122,
-0.004732,
0.023112
],
[
-0.010699,
0.005074,
0.002388
],
[
-0.015396,
-0.004243,
-0.01691
],
[
-0.015446,
-0.005288,
-0.007575
],
[
0.013319,
0.007096,
-0.024951
],
[
0.002163,
0.000793,
0.016033
],
[
0.007269,
0.002861,
0.00072
],
[
0.005514,
-0.001636,
0.012619
],
[
0.001446,
-0.003458,
0.018003
],
[
0.013021,
0.000605,
-0.003083
],
[
0.005913,
-0.006878,
-0.006372
],
[
0.009653,
-0.00246,
-0.011677
],
[
0.000453,
0.004447,
-0.02868
],
[
-0.00496,
0.000373,
0.024411
],
[
-0.011064,
0.007025,
-0.005427
],
[
-0.008745,
0.00254,
0.016015
],
[
0.013198,
-0.003813,
-0.020135
],
[
0.01006,
-0.009797,
0.003871
],
[
0.008219,
0.000368,
0.002435
],
[
0.00732,
-0.006077,
0.015023
],
[
-0.012292,
0.003111,
0.006911
],
[
-0.004016,
0.00997,
0.003266
],
[
-0.005169,
0.008267,
-0.004013
],
[
-0.002927,
0.013892,
-0.008151
],
[
-0.008245,
-0.005537,
-0.013354
],
[
-0.015098,
-0.003329,
0.007045
],
[
-0.011584,
0.001184,
-0.002785
],
[
-0.011878,
0.001058,
0.013426
],
[
0.003785,
0.002795,
0.011152
],
[
0.007605,
0.004585,
-0.009006
],
[
0.009377,
0.003008,
-0.002782
],
[
0.007663,
0.002798,
-0.009168
],
[
-0.007179,
0.011679,
-0.016995
],
[
-0.002678,
0.007203,
0.00324
],
[
-0.004784,
0.008252,
0.000711
],
[
-0.001558,
0.005446,
0.014476
],
[
0.003497,
-0.003494,
0.014917
],
[
-0.002211,
-0.004258,
-0.00516
],
[
0.004566,
-0.002195,
-0.001924
],
[
-0.003199,
-0.00393,
-0.012074
],
[
-0.007674,
-0.014329,
0.018761
],
[
-0.006005,
-0.013565,
-0.004772
],
[
0.00423,
-0.012256,
-0.007663
],
[
-0.001428,
-0.014335,
-0.01158
],
[
0.008436,
0.009397,
-0.032348
],
[
0.00393,
0.007473,
0.024843
],
[
-0.002125,
0.01147,
-0.00359
],
[
-0.002219,
0.012696,
0.011655
],
[
0.0011,
-0.002346,
0.019538
],
[
-0.000132,
0.007804,
0.004162
],
[
0.000883,
0.012449,
-0.016052
],
[
-0.001445,
0.009262,
-0.010106
],
[
-0.0042,
0.000724,
-0.022283
],
[
0.003348,
0.001138,
0.015043
],
[
-0.003853,
-0.00914,
-0.003226
],
[
-0.000817,
-0.003906,
0.01335
],
[
-0.003627,
-0.008937,
-0.01616
],
[
-0.000662,
-0.015109,
0.003383
],
[
-0.003315,
-0.012941,
0.002781
],
[
-0.001808,
-0.011537,
0.012388
],
[
0.007466,
0.012051,
0.00346
],
[
-0.003146,
0.004471,
0.000653
],
[
0.004734,
0.016399,
-0.004198
],
[
-0.003805,
0.009085,
-0.0036
]
] |
[] | null | null | null | null | null | null | 0.115048
| 0.01762
| null |
CO_2995582477760061754347870
|
2995582477760061754347870200199971873589344222275972414328350124147147694622716366677131612354704565852590622121761138725878486587949916905270647674567433
|
5222583603306651155151196624901758101932680850576689470856929004215319520615058290436256974342432803253480009819532394262194412293343658691224492027611218
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
2.8989,
1.44334,
10.13495
],
[
8.85538,
1.57822,
10.05212
],
[
3.60954,
9.1279,
-0.02268
],
[
9.04165,
7.82419,
10.06968
],
[
2.25385,
2.99268,
5.09302
],
[
2.59159,
9.04229,
5.10883
],
[
8.99562,
9.05014,
5.06901
],
[
1.31057,
1.28135,
2.08117
],
[
7.58621,
1.2527,
2.19645
],
[
1.43675,
7.55502,
2.06599
],
[
7.68932,
7.51622,
2.10857
],
[
1.09294,
0.46445,
7.25749
],
[
7.35636,
0.55936,
6.94231
],
[
1.20774,
6.75979,
7.29078
],
[
7.43848,
6.77335,
7.08908
],
[
4.60374,
4.36802,
2.97343
],
[
10.77924,
4.31722,
2.94283
],
[
4.71562,
10.67605,
3.00687
],
[
10.96221,
10.66258,
2.8294
],
[
4.23857,
3.77383,
7.97419
],
[
10.48943,
3.72632,
7.94476
],
[
4.38143,
10.0703,
7.97318
],
[
10.64241,
10.03515,
8.03391
],
[
1.41766,
4.43529,
2.40406
],
[
7.67641,
4.3851,
2.56196
],
[
1.57007,
10.69962,
2.48357
],
[
7.80092,
10.69192,
2.48581
],
[
1.09889,
3.66873,
7.87832
],
[
7.37192,
3.67391,
7.4814
],
[
1.26061,
9.96893,
7.81726
],
[
7.48514,
9.99744,
7.62261
],
[
4.45864,
1.24509,
2.68828
],
[
10.74905,
1.23455,
2.47107
],
[
4.60824,
7.51127,
2.58667
],
[
10.85643,
7.49253,
2.46817
],
[
4.20641,
0.58462,
7.36748
],
[
10.44483,
0.51713,
7.47062
],
[
4.33415,
6.85274,
7.45654
],
[
10.57556,
6.83266,
7.46426
],
[
1.32573,
1.37844,
3.70095
],
[
7.67777,
1.20088,
3.7838
],
[
1.48238,
7.58298,
3.69022
],
[
7.7838,
7.58441,
3.72766
],
[
1.20681,
0.46137,
8.87992
],
[
7.35226,
0.58571,
8.56764
],
[
1.3002,
6.79412,
8.9141
],
[
7.46797,
6.8094,
8.71375
],
[
4.58427,
4.27494,
1.35113
],
[
10.6924,
4.27869,
1.31982
],
[
4.66481,
10.64659,
1.38355
],
[
10.86674,
10.61947,
1.20746
],
[
4.04413,
3.77816,
6.36346
],
[
10.60223,
3.73433,
6.35887
],
[
4.29351,
10.01176,
6.3515
],
[
10.63407,
9.9981,
6.41028
],
[
1.28304,
5.69594,
1.54578
],
[
7.53634,
5.64856,
1.67389
],
[
1.49027,
11.97241,
1.64002
],
[
7.71615,
11.97005,
1.6392
],
[
1.3792,
4.82869,
6.87465
],
[
7.6531,
4.92562,
6.62438
],
[
1.55363,
11.12086,
6.81982
],
[
7.78302,
11.15429,
6.64109
],
[
1.60709,
3.20011,
1.46052
],
[
7.80113,
3.16314,
1.57601
],
[
1.75938,
9.4852,
1.51223
],
[
7.94081,
9.47005,
1.51356
],
[
0.94658,
2.43005,
6.93102
],
[
7.21943,
2.44528,
6.56187
],
[
1.10559,
8.71892,
6.88447
],
[
7.33263,
8.74524,
6.68931
],
[
4.53992,
-0.03164,
3.52927
],
[
10.84917,
-0.05641,
3.30002
],
[
4.73001,
6.24372,
3.43449
],
[
10.97539,
6.22806,
3.32042
],
[
3.93511,
-0.58562,
8.36065
],
[
10.18436,
-0.64721,
8.47352
],
[
4.05807,
5.6832,
8.43843
],
[
10.25537,
5.62974,
8.38668
],
[
4.24131,
2.4792,
3.62292
],
[
10.67638,
2.44706,
3.42425
],
[
4.42897,
8.7295,
3.55311
],
[
10.70276,
8.72283,
3.42923
],
[
4.35562,
1.81522,
8.33455
],
[
10.55197,
1.77857,
8.40364
],
[
4.48995,
8.09921,
8.3952
],
[
10.71274,
8.0517,
8.44344
],
[
5.70104,
1.47263,
1.78988
],
[
11.94011,
1.40224,
1.48541
],
[
5.81413,
7.76728,
1.65044
],
[
12.04694,
7.74798,
1.51574
],
[
5.44974,
0.38819,
6.49755
],
[
11.73657,
0.3068,
6.65827
],
[
5.56979,
6.65554,
6.57469
],
[
11.85094,
6.63565,
6.63267
],
[
0.23577,
4.19299,
3.37666
],
[
6.44407,
4.17364,
3.46529
],
[
0.3403,
10.45127,
3.38682
],
[
6.60417,
10.47121,
3.43478
],
[
-0.16647,
3.87671,
8.71784
],
[
6.10668,
3.87582,
8.36079
],
[
0.01703,
10.17509,
8.68471
],
[
6.23431,
10.20376,
8.48959
],
[
2.64837,
4.53252,
3.37589
],
[
8.93675,
4.47555,
3.45097
],
[
2.77079,
10.74169,
3.49108
],
[
9.05607,
10.72986,
3.42667
],
[
2.35897,
3.46894,
8.78626
],
[
8.57419,
3.45356,
8.4793
],
[
2.51663,
9.77,
8.73734
],
[
8.7065,
9.76133,
8.58118
],
[
3.27104,
1.18164,
1.65944
],
[
9.47658,
1.2065,
1.54353
],
[
3.38637,
7.44376,
1.60609
],
[
9.60143,
7.44219,
1.52121
],
[
2.93161,
0.79239,
6.47905
],
[
9.2463,
0.65936,
6.50689
],
[
3.07359,
7.05171,
6.54088
],
[
9.36612,
7.09873,
6.50502
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__09_114"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_4929896386233611957925117
|
4929896386233611957925117904954241766177035962084563195027512325357409469595359486230163457547945783169350711314149794915953718551318681559471964614899851
| 2025-04-16T16:10:10
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -634.950655
|
[
[
-0.429666,
-0.0798,
-0.169538
],
[
-0.027945,
-0.003077,
0.001791
],
[
0.012253,
0.005811,
-0.001483
],
[
0.004065,
0.002954,
-0.01754
],
[
0.007704,
-0.002069,
0.012865
],
[
0.001287,
0.004395,
0.001131
],
[
-0.002839,
-0.001509,
0.002256
],
[
0.026752,
-0.033834,
0.012865
],
[
0.008044,
-0.004974,
-0.003083
],
[
0.00065,
0.001894,
0.003151
],
[
-0.005119,
0.003716,
0.007979
],
[
0.011397,
0.0023,
-0.005093
],
[
-0.001098,
-0.015245,
0.005412
],
[
0.007488,
-0.008723,
0.009344
],
[
-0.025227,
-0.004599,
0.013595
],
[
0.027164,
0.026402,
0.000878
],
[
0.001421,
0.012542,
-0.008617
],
[
0.012816,
0.014853,
-0.016701
],
[
0.000387,
0.004908,
0.000749
],
[
0.000489,
-0.014142,
0.008858
],
[
0.012276,
0.001021,
0.008777
],
[
0.000277,
-0.008397,
0.002133
],
[
-0.006562,
-0.00108,
0.004388
],
[
0.008387,
0.009766,
0.014118
],
[
0.008137,
0.008046,
-0.002494
],
[
0.012306,
-0.000871,
0.012005
],
[
0.012991,
0.021691,
-0.007977
],
[
-0.007427,
-0.001791,
-0.015048
],
[
0.001115,
-0.007332,
0.004529
],
[
-0.011527,
-0.009364,
0.01197
],
[
0.003239,
-0.008787,
0.01078
],
[
0.016829,
0.0224,
-0.005405
],
[
0.013832,
0.015727,
-0.010309
],
[
0.003225,
0.00924,
0.002092
],
[
0.01646,
0.006379,
0.000963
],
[
0.010858,
0.007939,
-0.013412
],
[
0.013508,
0.001342,
-0.01704
],
[
-0.002609,
0.006121,
-0.017019
],
[
0.010189,
0.007406,
-0.001931
],
[
0.009655,
0.000277,
0.041069
],
[
0.005596,
-0.004785,
0.010245
],
[
-0.003423,
-0.011955,
0.016759
],
[
-0.000153,
0.01257,
-0.003001
],
[
0.016189,
0.015842,
-0.010926
],
[
0.009816,
-0.005497,
0.008693
],
[
0.01537,
-0.010895,
-0.003145
],
[
0.006781,
-0.014024,
-0.001637
],
[
-0.012093,
0.009233,
0.012673
],
[
-0.008421,
0.011307,
0.010151
],
[
-0.004448,
0.010309,
0.006942
],
[
-0.000141,
0.004924,
0.003058
],
[
-0.011889,
0.024448,
-0.009721
],
[
0.004121,
-0.005177,
-0.00061
],
[
-0.003599,
0.005313,
-0.011763
],
[
-0.011558,
0.002549,
0.001782
],
[
0.013743,
-0.01007,
0.005292
],
[
0.019181,
-0.012193,
0.009433
],
[
0.011137,
-0.006677,
0.016916
],
[
0.030646,
0.002615,
0.031101
],
[
0.026456,
-0.007754,
-0.00564
],
[
0.012084,
-0.00541,
0.003601
],
[
0.00576,
-0.009472,
0.008783
],
[
-0.004036,
0.002408,
0.013907
],
[
-0.009228,
-0.020571,
0.000403
],
[
0.003598,
0.006557,
-0.011756
],
[
-0.00359,
0.010242,
-0.004594
],
[
0.00298,
-0.000254,
0.004201
],
[
0.007259,
-0.011167,
0.0108
],
[
-0.004533,
-0.01161,
0.001899
],
[
-0.009443,
-0.005738,
0.005458
],
[
-0.001847,
-0.007816,
0.017387
],
[
0.049365,
0.031318,
-0.018394
],
[
0.032861,
-0.014635,
-0.006905
],
[
0.016771,
0.006709,
-0.003269
],
[
0.011963,
0.006997,
-0.00417
],
[
0.008034,
-0.0008,
0.002912
],
[
-0.00061,
-0.005761,
0.002405
],
[
-0.003901,
-0.013002,
0.010975
],
[
0.000695,
0.005617,
0.00971
],
[
0.011779,
0.008415,
0.003251
],
[
-0.002998,
0.009503,
-0.006224
],
[
0.010035,
0.009464,
-0.008961
],
[
0.008503,
0.007387,
0.000972
]
] |
[] | null | null | null | null | null | null | 0.468747
| 0.023044
| null |
CO_9320282026169239477883762
|
9320282026169239477883762736558577934435828815626781681537390599705129416547508837792021359280299357300236140373122735727838440028236087381257333638040134
|
2805635134145811160780128873993082293340981638856416497525911270394931261039352600448561691655374651516097615136982922624094450968585300409197188535189410
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
4.91752,
6.15513,
7.29113
],
[
9.5803,
-0.21872,
8.06169
],
[
17.11594,
6.46352,
0.23374
],
[
2.14099,
6.68725,
4.00995
],
[
5.11094,
-0.07225,
3.98568
],
[
9.9625,
-0.18665,
4.13027
],
[
16.7043,
6.43271,
4.1585
],
[
3.39573,
3.27411,
0.07049
],
[
8.70645,
3.22323,
8.04431
],
[
13.12719,
3.15317,
0.14538
],
[
17.96845,
3.02501,
0.27802
],
[
4.61057,
5.05952,
2.54275
],
[
9.52628,
5.04446,
2.41139
],
[
14.34508,
4.96189,
2.51193
],
[
19.18424,
4.85505,
2.66797
],
[
2.65591,
1.59779,
5.45844
],
[
7.47939,
1.37598,
5.63089
],
[
12.31313,
1.28853,
5.77736
],
[
17.1407,
1.21306,
5.8938
],
[
20.21702,
2.13356,
2.2456
],
[
5.76679,
2.45388,
1.98541
],
[
10.59697,
2.36065,
2.09299
],
[
15.42005,
2.30813,
2.20051
],
[
6.44932,
4.07832,
6.04957
],
[
11.23013,
3.94237,
6.08984
],
[
16.07372,
3.89393,
6.20078
],
[
20.9111,
3.83449,
6.31748
],
[
3.51366,
5.38753,
3.53717
],
[
8.41384,
5.40201,
3.37064
],
[
13.32388,
5.39101,
3.55679
],
[
18.09564,
5.21831,
3.67528
],
[
3.75536,
1.2745,
4.4692
],
[
8.55739,
1.03364,
4.61558
],
[
13.33781,
0.85934,
4.73594
],
[
18.28041,
0.84728,
4.96954
],
[
1.53765,
0.53581,
5.53401
],
[
6.23251,
0.50843,
5.52495
],
[
11.02921,
0.43066,
5.79682
],
[
15.89369,
0.29433,
5.83734
],
[
5.80794,
6.01274,
2.5315
],
[
10.77772,
5.95942,
2.44975
],
[
15.63002,
5.81716,
2.49691
],
[
20.41308,
5.75061,
2.77531
],
[
1.00585,
1.32998,
2.92451
],
[
6.00077,
1.23067,
2.82759
],
[
10.79639,
1.20227,
3.0258
],
[
15.63037,
1.08373,
3.06114
],
[
6.2124,
5.33396,
5.21401
],
[
11.03018,
5.16943,
5.2303
],
[
15.86486,
5.048,
5.2639
],
[
20.66798,
5.03628,
5.44987
],
[
2.17091,
2.95175,
1.47117
],
[
7.10055,
3.045,
1.53014
],
[
11.93883,
2.88702,
1.61082
],
[
16.75098,
2.89413,
1.75206
],
[
5.06328,
3.73298,
6.60025
],
[
9.89205,
3.37103,
6.53754
],
[
14.73013,
3.3635,
6.6798
],
[
19.59233,
3.25394,
6.8111
],
[
4.0781,
4.9609,
1.08795
],
[
9.17424,
4.94359,
0.91036
],
[
13.80138,
4.83547,
1.08283
],
[
18.64217,
4.81756,
1.21287
],
[
3.18421,
1.64889,
6.9289
],
[
8.01574,
1.43528,
7.08279
],
[
12.8536,
1.42013,
7.20658
],
[
17.47472,
1.31828,
7.39798
],
[
4.78808,
2.17428,
0.8315
],
[
9.62753,
1.99357,
0.92949
],
[
14.50075,
1.92663,
1.00378
],
[
19.24105,
1.82734,
1.10228
],
[
2.54915,
4.45856,
7.14712
],
[
7.40671,
4.4158,
7.20152
],
[
12.15242,
4.31634,
7.28741
],
[
17.04336,
4.26133,
7.36067
],
[
5.08591,
3.57645,
2.93961
],
[
9.91484,
3.55442,
2.9145
],
[
14.68952,
3.45395,
3.03306
],
[
19.58486,
3.35131,
3.08622
],
[
2.12547,
3.04204,
5.07472
],
[
7.05332,
2.89298,
5.19444
],
[
11.9554,
2.79374,
5.25593
],
[
16.75838,
2.69851,
5.37779
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__05_36"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_4938566312506925572937133
|
4938566312506925572937133028310185576725926408285474715303823753280576123102430203580757260263762617546879232767547508913405974848649833687489926648047955
| 2025-04-16T16:07:38
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -459.332335
|
[
[
-0.468669,
0.173878,
-0.076567
],
[
0.021699,
-0.000351,
-0.002895
],
[
-0.005967,
0.009958,
0.014403
],
[
0.004053,
-0.007154,
0.008295
],
[
0.013457,
0.014004,
-0.004299
],
[
0.005718,
0.055132,
0.020331
],
[
0.006431,
-0.003391,
-0.016217
],
[
-0.012279,
-0.02116,
-0.000139
],
[
-0.001429,
-0.00063,
0.003514
],
[
0.003716,
-0.000225,
0.015503
],
[
0.004632,
-0.003329,
-0.012365
],
[
0.007566,
-0.006949,
-0.020941
],
[
0.000952,
-0.001667,
0.006369
],
[
0.004949,
-0.005045,
-0.004161
],
[
0.002479,
0.000702,
0.002311
],
[
-0.006935,
-0.000899,
-0.004862
],
[
0.002395,
-0.0042,
-0.003813
],
[
-0.010969,
-0.020658,
-0.005011
],
[
-0.008069,
0.027013,
0.008768
],
[
0.035096,
-0.004307,
0.0037
],
[
-0.001192,
0.023635,
-0.003421
],
[
0.024968,
-0.01137,
0.006223
],
[
-0.00824,
-0.003553,
0.000837
],
[
0.023178,
-0.01008,
-0.007492
],
[
-0.013405,
-0.034918,
0.001352
],
[
-0.006729,
0.029756,
-0.007247
],
[
0.00267,
-0.015636,
0.006495
],
[
0.007928,
0.009425,
-0.002167
],
[
-0.005231,
0.00321,
0.008452
],
[
0.020723,
-0.021815,
-0.006733
],
[
0.053102,
-0.006051,
-0.035222
],
[
-0.005013,
0.001539,
-0.001723
],
[
-0.009004,
0.00556,
-0.007316
],
[
-0.001311,
-0.003293,
0.010168
],
[
0.009365,
-0.011602,
0.002431
],
[
-0.019912,
-0.003265,
0.025805
],
[
0.016696,
-0.005932,
-0.001098
],
[
0.026666,
0.016427,
0.022954
],
[
0.017826,
-0.028109,
0.033526
],
[
0.010717,
0.018458,
-0.005576
],
[
-0.002002,
-0.000504,
0.007758
],
[
0.003426,
0.009663,
0.003103
],
[
-0.017097,
-0.005834,
0.008882
],
[
0.011535,
-0.012189,
0.004347
],
[
0.021332,
-0.008268,
-0.017488
],
[
0.027548,
0.013745,
0.025479
],
[
0.016443,
0.004716,
-0.002035
],
[
-0.007278,
-0.010674,
-0.01771
],
[
0.000919,
-0.01695,
-0.009968
],
[
0.010965,
-0.003262,
0.002818
],
[
-0.001866,
-0.006545,
-0.001811
],
[
0.002324,
-0.002147,
0.01358
],
[
-0.005756,
0.001741,
0.008771
],
[
0.005111,
-0.002077,
-0.000223
],
[
-0.005523,
0.006073,
0.013832
],
[
0.010967,
0.001741,
0.008356
],
[
0.00672,
0.014873,
-0.003133
],
[
-0.003576,
-0.002073,
0.000732
],
[
0.002559,
0.006057,
0.007733
],
[
0.006498,
-0.001997,
0.008632
],
[
-0.000216,
-0.015199,
0.002413
],
[
-0.000402,
0.000863,
0.004758
],
[
-0.040959,
0.014662,
-0.002511
],
[
0.075819,
-0.081912,
0.001184
],
[
0.017392,
0.005084,
-0.01373
],
[
0.121157,
-0.051325,
-0.045263
],
[
-0.056503,
-0.013576,
-0.012415
],
[
0.036086,
0.011519,
0.003305
],
[
0.005993,
0.018988,
0.021307
],
[
0.017031,
-0.025585,
0.005456
],
[
-0.001275,
-0.002717,
0.001672
]
] |
[] | null | null | null | null | null | null | 0.505714
| 0.030351
| null |
CO_4965805440615524776591327
|
4965805440615524776591327543021137834976996522819651322661194437488649096435136501138438595182152607247807261492239744911538089079845308849320157644561567
|
8315743864771006030891448687646139064345402026063508683207159393682324027303158756930521533045467963705379537962717681236103647628621778424115481437337243
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
1.10723,
1.85317,
8.13758
],
[
7.60126,
2.18775,
7.92492
],
[
-1.80689,
5.35962,
7.96139
],
[
1.93443,
5.5915,
7.89408
],
[
5.64768,
5.35654,
7.92814
],
[
-3.73398,
8.48186,
7.85465
],
[
-0.0799,
8.85456,
8.00318
],
[
3.85098,
8.8097,
8.0289
],
[
1.92245,
1.073,
2.41424
],
[
5.70849,
1.10124,
2.34816
],
[
9.49001,
1.10998,
2.2933
],
[
0.04511,
4.38263,
2.37813
],
[
3.81688,
4.40317,
2.41728
],
[
7.58879,
4.3347,
2.38748
],
[
-1.85608,
7.63323,
2.33709
],
[
1.90931,
7.67596,
2.35309
],
[
5.7224,
7.61268,
2.31511
],
[
5.52904,
9.69547,
4.91808
],
[
3.88049,
0.11264,
4.96407
],
[
2.09065,
9.77507,
4.93487
],
[
-1.80705,
3.35915,
4.98854
],
[
2.05849,
3.20433,
4.9652
],
[
5.54334,
3.1804,
4.99223
],
[
-3.62842,
6.44841,
4.9701
],
[
-0.04974,
6.48479,
4.98121
],
[
3.7996,
6.74057,
4.9489
],
[
-5.5937,
9.73744,
10.61349
],
[
3.73994,
0.04971,
10.53767
],
[
7.54351,
0.08623,
10.58618
],
[
-1.76365,
3.21592,
10.5751
],
[
1.98103,
3.54646,
10.71614
],
[
5.61895,
3.1951,
10.56698
],
[
7.58654,
6.49822,
10.58474
],
[
-0.04481,
6.55477,
10.56772
],
[
3.88924,
6.53041,
10.58073
],
[
1.84903,
0.98339,
5.6134
],
[
5.82701,
1.02585,
5.77476
],
[
9.51442,
1.15335,
5.84362
],
[
0.13669,
4.32006,
5.82738
],
[
3.80164,
4.50588,
5.74309
],
[
7.5348,
4.2843,
5.78033
],
[
-1.84481,
7.6894,
5.80919
],
[
1.84875,
7.64614,
5.81319
],
[
5.78127,
7.56423,
5.80695
],
[
0.1495,
2.14873,
0.21363
],
[
3.73587,
2.1802,
0.3305
],
[
7.60555,
2.22492,
0.29728
],
[
-1.85898,
5.40988,
0.27248
],
[
1.91313,
5.67369,
0.34517
],
[
5.71269,
5.40541,
0.29152
],
[
-3.72535,
8.65946,
0.31184
],
[
-0.01042,
8.76259,
0.19723
],
[
3.78059,
8.74999,
0.19349
],
[
5.65972,
9.78249,
3.04823
],
[
-1.82008,
9.7976,
3.09048
],
[
7.61868,
0.02907,
3.06212
],
[
-1.82537,
3.2665,
3.10991
],
[
1.92516,
3.28808,
3.09165
],
[
5.6853,
3.26575,
3.1191
],
[
-3.73057,
6.5242,
3.09909
],
[
0.02861,
6.56354,
3.10785
],
[
3.81005,
6.60866,
3.07809
],
[
-5.48156,
9.68747,
8.73478
],
[
-2.09061,
9.7157,
8.7256
],
[
7.56933,
0.01327,
8.71366
],
[
9.40987,
3.27995,
8.76304
],
[
1.98369,
3.64397,
8.90913
],
[
5.89994,
3.33906,
8.79453
],
[
7.59381,
6.39268,
8.70664
],
[
-0.00419,
6.62486,
8.69532
],
[
3.84152,
6.61222,
8.70832
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__04_138"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_4938764125386100259802717
|
4938764125386100259802717588218156044402576823638136032482743584580578535564488580874426127985525556942149550297211826188869155154510979139626722645440663
| 2025-04-16T15:43:19
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -475.153716
|
[
[
0.020642,
0.001774,
-0.002262
],
[
-0.004191,
0.000229,
-0.002
],
[
0.000939,
0.001159,
-0.001361
],
[
-0.001637,
-0.001696,
0.000123
],
[
-0.001312,
0.000327,
0.001261
],
[
-0.000051,
-0.000554,
0.000391
],
[
-0.000686,
-0.000678,
0.000935
],
[
-0.00002,
0.002075,
-0.000612
],
[
0.004245,
0.002889,
-0.007447
],
[
0.002507,
-0.004918,
0.003274
],
[
-0.001663,
0.003038,
-0.001874
],
[
-0.001538,
-0.003519,
0.003612
],
[
-0.003476,
0.002731,
-0.002221
],
[
-0.002382,
-0.000634,
0.004941
],
[
0.002187,
0.001604,
-0.00057
],
[
-0.002618,
-0.003361,
0.000186
],
[
0.001539,
0.003172,
0.002913
],
[
-0.0024,
-0.00183,
-0.000535
],
[
0.003115,
0.002056,
-0.001653
],
[
-0.003751,
-0.0012,
0.000955
],
[
-0.001835,
0.00799,
-0.007052
],
[
-0.003361,
-0.003989,
0.005563
],
[
0.001872,
0.002109,
0.00021
],
[
-0.003489,
-0.005316,
0.002208
],
[
0.000527,
0.002778,
-0.003388
],
[
0.002055,
-0.004268,
0.000392
],
[
-0.000592,
-0.003081,
0.002705
],
[
0.004126,
0.002821,
-0.003381
],
[
-0.002423,
-0.005065,
0.007147
],
[
-0.00152,
0.002286,
-0.002457
],
[
-0.001314,
-0.000766,
0.001094
],
[
-0.001484,
0.004138,
-0.002998
],
[
-0.004999,
0.008641,
0.000588
],
[
0.000174,
-0.004467,
-0.004186
],
[
-0.002955,
0.002046,
0.006634
],
[
0.001232,
-0.001153,
-0.002258
],
[
-0.002289,
0.002289,
0.004477
],
[
0.006576,
-0.007355,
-0.003759
],
[
0.004033,
-0.000549,
0.004865
],
[
-0.004863,
-0.003302,
-0.003585
],
[
0.004324,
-0.001583,
0.004898
],
[
-0.002883,
0.000347,
-0.002011
],
[
0.00238,
-0.001114,
0.004376
],
[
-0.002009,
0.005433,
-0.006647
],
[
0.005258,
-0.000237,
-0.006607
],
[
0.000407,
-0.005416,
0.002772
],
[
-0.003562,
0.003015,
-0.00057
],
[
0.000358,
-0.003799,
0.003299
],
[
-0.000841,
0.00459,
-0.000649
],
[
-0.001013,
0.000559,
0.000217
],
[
0.006004,
0.002153,
0.000449
],
[
-0.005375,
-0.00336,
0.003126
],
[
0.004385,
0.001195,
-0.000458
],
[
-0.005004,
-0.004385,
-0.000064
],
[
0.00499,
0.005646,
-0.004562
],
[
-0.004294,
-0.001514,
0.001037
],
[
0.001385,
0.003797,
-0.000634
],
[
-0.001424,
-0.005562,
0.003588
],
[
0.000506,
0.002734,
-0.002211
],
[
-0.001997,
-0.006097,
0.002414
],
[
0.001183,
0.005662,
-0.002419
],
[
-0.001696,
-0.000515,
-0.000216
]
] |
[] | null | null | null | null | null | null | 0.020841
| 0.005465
| null |
CO_1794575618322903071146926
|
1794575618322903071146926605834120854854675082998933906396993466937571271603090266719745527457644077451037104185259353825953720934197194357707472059584030
|
2728992855101907452833382667670149329279831988829178594772410517009492730816685435916237526622546691154506382639250438205917673545295482464496577581769227
|
[
[
14.559699141,
-0.270582041,
0.189180093
],
[
1.921509706,
6.729513058,
-0.050296205
],
[
0.410151468,
-0.103017388,
8.0128329
]
] |
[
[
6.02633,
6.60386,
0.02391
],
[
10.8445,
-0.25076,
8.1413
],
[
16.68534,
6.40532,
4.14785
],
[
5.08117,
-0.12658,
4.07623
],
[
11.81374,
6.4864,
4.07431
],
[
3.78344,
3.22083,
7.98672
],
[
8.65127,
3.1302,
8.08083
],
[
13.10704,
3.13309,
0.16504
],
[
4.61073,
5.0455,
2.38533
],
[
2.60633,
1.43901,
5.5478
],
[
9.44303,
4.97171,
2.49315
],
[
7.45272,
1.39075,
5.65461
],
[
14.28702,
4.91641,
2.60088
],
[
12.27721,
1.30587,
5.77374
],
[
0.8292,
2.506,
1.93276
],
[
6.34257,
4.01171,
6.05127
],
[
5.69834,
2.37675,
2.00029
],
[
11.19446,
3.97903,
6.14749
],
[
10.55012,
2.35074,
2.10018
],
[
16.05921,
3.84507,
6.21997
],
[
3.49659,
5.40479,
3.3267
],
[
3.70661,
1.12585,
4.53361
],
[
8.38315,
5.36272,
3.51559
],
[
8.51329,
1.00024,
4.63215
],
[
13.18644,
5.23312,
3.61357
],
[
13.3931,
0.94394,
4.83532
],
[
1.39873,
0.5129,
5.43993
],
[
5.85714,
5.9718,
2.42682
],
[
6.18897,
0.51028,
5.63681
],
[
10.70741,
5.85234,
2.50711
],
[
11.02997,
0.38106,
5.72946
],
[
15.4959,
5.84046,
2.71233
],
[
0.98476,
1.31285,
2.83976
],
[
6.10458,
5.26849,
5.24131
],
[
5.94071,
1.19937,
2.90114
],
[
10.95549,
5.15443,
5.24289
],
[
10.78907,
1.09293,
2.90846
],
[
15.90191,
5.04044,
5.31629
],
[
2.20041,
2.99127,
1.46228
],
[
5.02853,
3.40704,
6.52678
],
[
7.02155,
2.93051,
1.49292
],
[
9.86826,
3.43151,
6.65447
],
[
11.86376,
2.95724,
1.62595
],
[
14.68929,
3.35352,
6.68769
],
[
4.26936,
4.96244,
0.8748
],
[
3.14028,
1.4614,
7.0068
],
[
8.92634,
4.85297,
1.05446
],
[
7.96954,
1.50798,
7.0934
],
[
13.75396,
4.89441,
1.14166
],
[
12.61421,
1.39247,
7.28469
],
[
4.70722,
2.0175,
0.85752
],
[
2.47809,
4.37422,
7.18632
],
[
9.60605,
1.98883,
0.91414
],
[
7.28519,
4.37543,
7.23805
],
[
14.4087,
1.97697,
0.96772
],
[
12.18417,
4.33771,
7.29164
],
[
5.02222,
3.55307,
2.85939
],
[
2.15309,
2.92674,
5.15201
],
[
9.82754,
3.4621,
2.98826
],
[
7.06676,
2.90127,
5.16304
],
[
14.73855,
3.42829,
2.99789
],
[
11.86838,
2.79794,
5.29395
]
] |
[
true,
true,
true
] |
Ca2O42P12V6
|
CaO21P6V3
|
A21B6C3D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03225806451612903,
0.6774193548387096,
0.1935483870967742,
0.0967741935483871
] |
[
20,
20,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 62
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC311__01_95"
] | null |
data/MD/9063/MD_3376127920422163976149063.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 2*1 6*3 12*1 42*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3376127920422163976149063524089547861092097268492479676182836754380104077788762651034617455077167559665445147511481723942180591285959223549806987336077493", "id": "MD_3376127920422163976149063"}
|
PO_4927969632348504490249062
|
4927969632348504490249062158167882476524950099397683355859411457260433641470593000364383417107871274032288770469839207654094191601847596978207835569831686
| 2025-04-16T16:31:50
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -635.271668
|
[
[
-0.070383,
0.007298,
0.012696
],
[
-0.023674,
-0.003006,
0.011969
],
[
0.010128,
0.005982,
-0.007088
],
[
-0.000918,
-0.003889,
-0.008486
],
[
0.003097,
-0.002379,
0.006742
],
[
0.003289,
0.006133,
0.004301
],
[
-0.001359,
-0.00039,
-0.002479
],
[
0.008911,
-0.007014,
-0.003771
],
[
0.002932,
0.000902,
-0.0012
],
[
0.002134,
0.003752,
0.001404
],
[
-0.003107,
-0.000449,
-0.001872
],
[
0.001795,
0.000558,
-0.000903
],
[
-0.005581,
-0.008809,
0.008457
],
[
-0.004607,
-0.012676,
0.006345
],
[
0.001279,
-0.003213,
0.000982
],
[
0.001302,
-0.002492,
-0.000308
],
[
-0.001278,
0.005485,
-0.001927
],
[
0.006521,
0.01277,
-0.004211
],
[
0.009294,
0.008945,
-0.00682
],
[
0.000019,
-0.003102,
-0.008392
],
[
0.002673,
-0.005232,
0.003852
],
[
0.002702,
-0.003661,
-0.002789
],
[
0.002614,
-0.006892,
0.003581
],
[
-0.003839,
0.009587,
0.004985
],
[
0.003164,
0.008,
0.000939
],
[
0.00044,
0.005448,
0.00155
],
[
-0.003739,
-0.003217,
-0.004391
],
[
0.000824,
-0.005479,
-0.012705
],
[
-0.000091,
-0.008928,
0.004952
],
[
-0.01096,
-0.0064,
0.006022
],
[
-0.010546,
-0.009049,
0.005483
],
[
0.007534,
0.003617,
0.001822
],
[
0.011828,
0.008475,
-0.004651
],
[
0.013675,
0.013185,
-0.002873
],
[
-0.000477,
0.005996,
-0.006135
],
[
-0.001265,
0.002424,
-0.013253
],
[
0.007946,
0.001015,
-0.001768
],
[
-0.002267,
0.006877,
-0.013287
],
[
-0.001849,
0.001392,
-0.010137
],
[
0.001365,
-0.001886,
0.006129
],
[
0.001877,
-0.00059,
0.011346
],
[
0.004115,
-0.000625,
0.017414
],
[
-0.004758,
-0.00337,
-0.002294
],
[
0.009185,
-0.001701,
-0.017725
],
[
0.007108,
-0.001252,
0.002055
],
[
0.009265,
-0.002362,
-0.009186
],
[
0.011361,
-0.002036,
-0.016619
],
[
-0.002465,
0.003566,
0.004323
],
[
-0.004342,
0.008316,
0.013675
],
[
-0.010773,
0.000167,
0.016783
],
[
-0.00155,
-0.003007,
0.001592
],
[
-0.001936,
0.009131,
0.000499
],
[
-0.00257,
-0.004735,
-0.003654
],
[
-0.00813,
0.004333,
-0.002017
],
[
-0.006499,
0.000265,
-0.00547
],
[
-0.002471,
-0.000927,
0.001918
],
[
0.013094,
0.000394,
0.007954
],
[
0.008626,
-0.003427,
0.005465
],
[
-0.000279,
-0.003005,
-0.007572
],
[
0.012549,
-0.0061,
-0.006197
],
[
0.002644,
-0.002422,
0.007483
],
[
0.006386,
-0.005409,
0.012383
],
[
-0.006,
-0.001711,
0.003567
],
[
-0.009641,
-0.008386,
0.000364
],
[
0.00263,
0.004252,
-0.005376
],
[
-0.001057,
0.00889,
-0.007977
],
[
0.001023,
0.001015,
-0.006579
],
[
-0.004355,
-0.010231,
0.004349
],
[
-0.006255,
-0.00558,
0.004497
],
[
-0.010101,
-0.002332,
0.000759
],
[
0.004326,
-0.00012,
-0.004293
],
[
-0.005517,
-0.007257,
0.002313
],
[
0.003301,
0.000277,
-0.000511
],
[
0.012815,
0.009112,
0.001422
],
[
0.008601,
0.005449,
-0.002115
],
[
0.004299,
-0.002582,
0.000688
],
[
-0.000099,
-0.006435,
0.004758
],
[
0.000666,
-0.007482,
0.008035
],
[
-0.003731,
-0.003441,
-0.002003
],
[
0.004049,
-0.002126,
-0.00164
],
[
-0.003138,
0.006261,
0.001175
],
[
0.004628,
0.013762,
-0.004026
],
[
0.003595,
0.003784,
-0.002322
]
] |
[] | null | null | null | null | null | null | 0.07189
| 0.010781
| null |
CO_7872551373710885135999280
|
7872551373710885135999280559322359405761473199317035143639340571257029928221754048595637054252202114574142839422683694553690819498109875511618327047655793
|
11471932439006715355579491262747823394112877249727730835216935685322304985512012347279315884785235698385328958741271167901757455856475775378845739305688156
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
4.3293,
6.04621,
7.13651
],
[
9.54254,
-0.22437,
8.08019
],
[
17.10207,
6.47384,
0.22171
],
[
21.54473,
6.34215,
4.22314
],
[
5.1269,
-0.07985,
4.02025
],
[
9.96243,
-0.17434,
4.14059
],
[
16.70017,
6.43872,
4.15724
],
[
3.43681,
3.19818,
0.09748
],
[
8.72229,
3.21553,
8.05348
],
[
13.13122,
3.16054,
0.14628
],
[
17.96296,
3.03072,
0.26727
],
[
4.63505,
5.05876,
2.53066
],
[
9.53296,
5.03169,
2.43335
],
[
14.34166,
4.96018,
2.52208
],
[
19.16825,
4.8557,
2.65871
],
[
2.68307,
1.60653,
5.46021
],
[
7.48885,
1.40657,
5.6315
],
[
12.31885,
1.30128,
5.77223
],
[
17.14393,
1.21513,
5.87558
],
[
20.21467,
2.1445,
2.22687
],
[
5.79364,
2.44249,
2.01533
],
[
10.61103,
2.35105,
2.0984
],
[
15.42045,
2.30785,
2.19943
],
[
6.44747,
4.10924,
6.0964
],
[
11.24242,
3.95105,
6.0953
],
[
16.07882,
3.89627,
6.19468
],
[
20.92419,
3.84124,
6.30898
],
[
3.51367,
5.39005,
3.50684
],
[
8.41752,
5.37781,
3.39169
],
[
13.31399,
5.38254,
3.56345
],
[
18.09759,
5.22006,
3.68018
],
[
3.78227,
1.29056,
4.47515
],
[
8.57875,
1.07455,
4.61972
],
[
13.34461,
0.8717,
4.73162
],
[
18.26984,
0.84938,
4.93472
],
[
1.50309,
0.59778,
5.45667
],
[
6.26266,
0.50848,
5.52151
],
[
11.03644,
0.44228,
5.7876
],
[
15.8923,
0.30145,
5.83099
],
[
5.83221,
6.00448,
2.57981
],
[
10.77626,
5.96008,
2.47455
],
[
15.62674,
5.81638,
2.50885
],
[
20.40593,
5.74651,
2.74557
],
[
1.01869,
1.33152,
2.8852
],
[
6.02432,
1.22162,
2.86213
],
[
10.82592,
1.19213,
3.02691
],
[
15.63607,
1.0806,
3.05457
],
[
6.18963,
5.3569,
5.25932
],
[
11.02279,
5.18364,
5.24804
],
[
15.86028,
5.05489,
5.26627
],
[
20.69016,
5.05224,
5.45376
],
[
2.16295,
2.99161,
1.46425
],
[
7.12568,
3.0231,
1.54673
],
[
11.94543,
2.88949,
1.60745
],
[
16.74888,
2.89552,
1.74468
],
[
5.058,
3.72389,
6.6262
],
[
9.91827,
3.36038,
6.55672
],
[
14.74354,
3.36062,
6.68632
],
[
19.62002,
3.24946,
6.80916
],
[
4.12932,
4.93936,
1.07125
],
[
9.19407,
4.93245,
0.92791
],
[
13.80731,
4.83581,
1.08935
],
[
18.62437,
4.82491,
1.20608
],
[
3.15007,
1.57616,
6.9458
],
[
8.02593,
1.44881,
7.08586
],
[
12.85886,
1.42956,
7.20167
],
[
17.48937,
1.31664,
7.37795
],
[
4.81696,
2.13922,
0.85906
],
[
9.63812,
1.97797,
0.94135
],
[
14.49917,
1.9268,
1.00425
],
[
19.24314,
1.82768,
1.08292
],
[
2.56923,
4.47271,
7.142
],
[
7.44015,
4.39671,
7.2221
],
[
12.17209,
4.32993,
7.28641
],
[
17.05775,
4.26593,
7.34755
],
[
5.10324,
3.57314,
2.94698
],
[
9.93227,
3.54196,
2.92776
],
[
14.69141,
3.45022,
3.03778
],
[
19.57033,
3.35089,
3.07459
],
[
2.17808,
3.065,
5.08488
],
[
7.03561,
2.91513,
5.21668
],
[
11.96907,
2.8096,
5.2519
],
[
16.76256,
2.70481,
5.36711
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__06_60"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_1002510894878974851377397
|
10025108948789748513773971333934734973495893964438296320497792190599258825437669637442180265713984818708898516443612920858584517102321817782110944214659137
| 2025-04-16T19:02:23
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.204498
|
[
[
0.081394,
-0.081394,
0.001602
],
[
-0.011954,
-0.024926,
0.002152
],
[
0.000347,
-0.003775,
0.004506
],
[
0.000338,
-0.00495,
0.010302
],
[
-0.015363,
-0.012347,
0.001365
],
[
-0.007436,
0.007436,
-0.008857
],
[
0.000994,
-0.003827,
-0.020167
],
[
0.003775,
-0.000347,
0.004506
],
[
0.012347,
0.015363,
0.001365
],
[
0.00495,
-0.000338,
0.010302
],
[
-0.006812,
0.00107,
0.006039
],
[
0.005037,
-0.005037,
-0.004887
],
[
0.024926,
0.011954,
0.002152
],
[
-0.00107,
0.006812,
0.006039
],
[
0.003827,
-0.000994,
-0.020167
],
[
0.000175,
0.001639,
-0.007521
],
[
-0.001639,
-0.000175,
-0.007521
],
[
-0.002262,
0.008232,
-0.005639
],
[
0.00699,
-0.002695,
-0.006477
],
[
0.002695,
-0.00699,
-0.006477
],
[
-0.008232,
0.002262,
-0.005639
],
[
-0.008193,
0.000398,
-0.001526
],
[
-0.000398,
0.008193,
-0.001526
],
[
-0.006719,
0.006719,
0.000186
],
[
-0.003778,
-0.001932,
0.007717
],
[
0.022364,
-0.015529,
0.004259
],
[
-0.002587,
0.012012,
0.014011
],
[
-0.015676,
-0.004923,
0.007051
],
[
0.004899,
-0.004899,
-0.001019
],
[
-0.001811,
0.012242,
-0.021196
],
[
0.015529,
-0.022364,
0.004259
],
[
0.004923,
0.015676,
0.007051
],
[
0.000866,
-0.000866,
0.00631
],
[
-0.012012,
0.002587,
0.014011
],
[
-0.011701,
0.010792,
-0.001618
],
[
0.00907,
-0.00907,
0.002623
],
[
0.001932,
0.003778,
0.007717
],
[
-0.010792,
0.011701,
-0.001618
],
[
-0.012242,
0.001811,
-0.021196
],
[
-0.018636,
0.018636,
0.005611
],
[
-0.010644,
0.010644,
0.000467
],
[
0.003259,
-0.002591,
0.001706
],
[
0.025089,
0.0264,
0.007155
],
[
0.002591,
-0.003259,
0.001706
],
[
-0.0264,
-0.025089,
0.007155
],
[
-0.00209,
0.00209,
-0.015583
],
[
0.006497,
-0.006497,
0.002547
],
[
-0.008009,
0.008009,
0.004057
],
[
0.003043,
-0.003139,
0.006906
],
[
0.007286,
-0.009821,
0.00002
],
[
-0.00031,
-0.005796,
0.00098
],
[
0.001963,
0.001284,
0.004136
],
[
-0.010198,
0.010198,
-0.004196
],
[
0.000167,
-0.002491,
-0.014945
],
[
0.009821,
-0.007286,
0.00002
],
[
-0.001284,
-0.001963,
0.004136
],
[
0.004091,
-0.004091,
0.005337
],
[
0.005796,
0.00031,
0.00098
],
[
-0.013066,
0.014234,
0.001996
],
[
0.00798,
-0.00798,
-0.008536
],
[
0.003139,
-0.003043,
0.006906
],
[
-0.014234,
0.013066,
0.001996
],
[
0.002491,
-0.000167,
-0.014945
],
[
-0.006289,
0.007353,
0.004674
],
[
-0.025754,
0.008954,
0.015173
],
[
-0.001609,
-0.008642,
0.005971
],
[
-0.017761,
-0.013076,
0.004998
],
[
0.011797,
0.003659,
0.000197
],
[
0.005401,
0.001922,
-0.000584
],
[
0.01546,
-0.022655,
0.005394
],
[
-0.007353,
0.006289,
0.004674
],
[
-0.024292,
0.016655,
0.006096
],
[
-0.000305,
0.014996,
-0.010215
],
[
-0.00896,
-0.011298,
-0.016889
],
[
-0.001922,
-0.005401,
-0.000584
],
[
0.008642,
0.001609,
0.005971
],
[
0.002465,
-0.008749,
-0.008447
],
[
-0.014996,
0.000305,
-0.010215
],
[
0.017496,
-0.023169,
0.002496
],
[
0.023169,
-0.017496,
0.002496
],
[
-0.002232,
0.001047,
0.010017
],
[
-0.003659,
-0.011797,
0.000197
],
[
0.005061,
0.027655,
-0.005815
],
[
-0.015676,
0.002227,
-0.001009
],
[
0.013076,
0.017761,
0.004998
],
[
-0.001047,
0.002232,
0.010017
],
[
-0.016655,
0.024292,
0.006096
],
[
-0.002928,
0.000044,
-0.006098
],
[
0.022655,
-0.01546,
0.005394
],
[
-0.002227,
0.015676,
-0.001009
],
[
0.008749,
-0.002465,
-0.008447
],
[
0.011298,
0.00896,
-0.016889
],
[
-0.027655,
-0.005061,
-0.005815
],
[
-0.008954,
0.025754,
0.015173
],
[
-0.000044,
0.002928,
-0.006098
]
] |
[] | null | null | null | null | null | null | 0.11512
| 0.016658
| null |
CO_9424234953536263883763539
|
94242349535362638837635392631099375146179430207798033955364355406258691815359699610140845828487670091611327336264585979857594266272217338881447419826643
|
4282251659168267498405747209159071130691137343848098192093709274227123435498131137202296499332180384727156988835651432505535066089482549586884340204390507
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.98156,
15.87978,
2.73623
],
[
5.20841,
6.50433,
2.56793
],
[
1.39244,
5.18846,
2.42406
],
[
6.71619,
2.71138,
2.45345
],
[
10.55512,
1.18715,
2.56747
],
[
13.2586,
6.60274,
2.43575
],
[
9.35343,
5.26132,
2.41003
],
[
14.72922,
2.52349,
2.43223
],
[
2.72877,
9.36256,
2.5593
],
[
1.20454,
13.20149,
2.44527
],
[
6.54656,
10.70361,
2.44492
],
[
10.63374,
9.2276,
2.465
],
[
13.35701,
14.65292,
2.56793
],
[
9.15773,
13.31477,
2.44492
],
[
14.60002,
10.50791,
2.41003
],
[
0.12293,
0.03475,
-0.01562
],
[
3.93752,
3.84933,
-0.01562
],
[
7.84332,
15.8738,
-0.02044
],
[
12.00712,
3.88968,
0.02658
],
[
0.02624,
7.91056,
0.01841
],
[
3.98753,
12.01802,
-0.02044
],
[
7.9185,
7.96353,
0.04379
],
[
11.89781,
11.94283,
0.04379
],
[
0.96313,
3.00913,
4.68327
],
[
6.85373,
5.06204,
4.70694
],
[
2.93388,
6.78118,
0.31452
],
[
5.18995,
1.15869,
0.33334
],
[
9.10049,
2.84784,
4.69962
],
[
14.7183,
5.14304,
4.58601
],
[
10.82834,
6.79524,
0.24074
],
[
13.1365,
0.98205,
0.32269
],
[
1.06809,
10.81718,
4.69144
],
[
6.98655,
12.87479,
4.71087
],
[
2.75723,
14.72773,
0.32516
],
[
5.01694,
9.11321,
0.31825
],
[
9.1794,
10.68194,
4.61395
],
[
14.7993,
13.00761,
4.70694
],
[
10.74812,
14.8444,
0.31825
],
[
13.0661,
9.03299,
0.24074
],
[
3.96205,
15.89929,
0.4887
],
[
15.81564,
4.04569,
3.97513
],
[
11.93035,
15.86915,
0.95012
],
[
8.07762,
4.05825,
4.09553
],
[
3.99218,
7.93099,
0.95012
],
[
-0.14232,
11.84006,
4.08736
],
[
11.92358,
7.93776,
0.83004
],
[
8.08157,
11.77977,
3.99808
],
[
0.83758,
3.13469,
1.29232
],
[
6.87999,
5.04103,
1.33345
],
[
2.97675,
6.78503,
3.69068
],
[
5.36483,
1.33056,
3.74064
],
[
9.09358,
2.88529,
1.32635
],
[
14.67185,
5.18948,
1.20229
],
[
10.83056,
6.78927,
3.61951
],
[
13.13265,
0.93917,
3.69885
],
[
1.03063,
10.8241,
1.31818
],
[
7.10541,
12.75593,
1.32008
],
[
2.58537,
14.55285,
3.73246
],
[
4.96931,
9.11276,
3.69491
],
[
9.22192,
10.63941,
1.23072
],
[
14.82031,
12.98134,
1.33345
],
[
10.74858,
14.89202,
3.69491
],
[
13.07206,
9.03078,
3.61951
],
[
0.42286,
1.62798,
3.98961
],
[
7.1489,
6.49723,
3.96881
],
[
1.50772,
7.16997,
1.03109
],
[
6.52151,
0.68374,
1.14779
],
[
4.68577,
2.47752,
1.14908
],
[
3.44831,
5.42585,
1.10295
],
[
5.50647,
4.49843,
3.94677
],
[
2.34429,
3.54941,
3.98961
],
[
8.55555,
1.48866,
3.95097
],
[
15.16891,
6.53653,
3.8284
],
[
9.43361,
7.20012,
1.01603
],
[
14.49183,
0.46761,
1.11112
],
[
12.74771,
2.4082,
1.03927
],
[
11.29553,
5.42047,
1.02026
],
[
13.3248,
4.69243,
3.8284
],
[
10.52063,
3.17358,
3.93944
],
[
0.74234,
9.39705,
3.93127
],
[
7.52095,
14.25852,
4.01729
],
[
1.4384,
15.23191,
1.14091
],
[
6.45411,
8.76325,
1.0298
],
[
4.46993,
10.45264,
1.1139
],
[
3.23219,
13.39617,
1.13961
],
[
5.60281,
12.34039,
4.01729
],
[
2.42726,
11.36213,
3.9428
],
[
8.73563,
9.28388,
3.85983
],
[
15.3629,
14.35487,
3.94677
],
[
9.4087,
15.39141,
1.1139
],
[
14.44086,
8.56581,
1.02026
],
[
12.66122,
10.42773,
1.01603
],
[
11.09809,
13.40723,
1.0298
],
[
13.3641,
12.71243,
3.96881
],
[
10.57746,
11.12571,
3.85983
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__03_67"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_1002524445117309440054215
|
10025244451173094400542150531526368238803092208777424408794822940893560424148529284890130298979754304836461081261781304375968224836864866270545107251314543
| 2025-04-16T17:17:21
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.538989
|
[
[
0.004448,
0.00176,
0.010372
],
[
0.009306,
0.002999,
-0.007814
],
[
0.018052,
-0.019065,
0.000861
],
[
0.009237,
-0.008633,
-0.00218
],
[
-0.216222,
-0.040263,
-0.012196
],
[
-0.013874,
0.018773,
0.002473
],
[
-0.007688,
0.01381,
0.001511
],
[
-0.000414,
-0.003859,
-0.032906
],
[
0.008336,
0.006394,
0.162356
],
[
0.00287,
-0.004035,
-0.015598
],
[
-0.000718,
-0.000147,
0.008207
],
[
0.006045,
0.010257,
-0.070933
],
[
-0.000979,
0.015707,
-0.005955
],
[
0.007206,
-0.007932,
-0.002987
],
[
0.001926,
-0.014022,
-0.006806
],
[
-0.025266,
-0.004829,
-0.00866
],
[
-0.013781,
0.013951,
-0.00934
],
[
-0.007059,
-0.000933,
0.012881
],
[
0.00964,
0.011246,
0.02159
],
[
-0.006607,
0.01432,
-0.081106
],
[
0.017777,
-0.009311,
-0.060238
],
[
0.000853,
-0.001707,
0.016642
],
[
0.000569,
-0.003334,
0.011331
],
[
-0.001544,
0.007949,
0.019768
],
[
-0.026582,
-0.004847,
0.016733
],
[
-0.005386,
0.011372,
-0.005121
],
[
0.009897,
0.000457,
-0.000868
],
[
0.035914,
-0.011127,
-0.036925
],
[
0.090434,
-0.008684,
-0.080494
],
[
-0.015117,
0.005667,
0.00538
],
[
0.014138,
0.001923,
-0.011639
],
[
0.005729,
0.012981,
0.015002
],
[
-0.000616,
-0.00414,
-0.003503
],
[
-0.003847,
-0.016417,
0.010174
],
[
-0.008969,
0.006019,
0.000663
],
[
-0.002768,
-0.024738,
-0.042988
],
[
0.002113,
-0.000041,
-0.012993
],
[
-0.004718,
-0.000133,
0.005242
],
[
0.006213,
0.002517,
-0.012652
],
[
-0.010603,
0.003462,
0.027757
],
[
-0.005349,
0.000087,
-0.154548
],
[
-0.001551,
0.008621,
0.017828
],
[
0.003715,
0.002248,
-0.001977
],
[
0.009745,
0.001074,
0.061895
],
[
0.00104,
-0.003867,
0.005086
],
[
0.00226,
-0.001058,
0.004488
],
[
0.000103,
0.000473,
0.000432
],
[
-0.029426,
0.006366,
0.061614
],
[
-0.018244,
0.004578,
-0.023071
],
[
-0.004062,
0.000132,
-0.006743
],
[
-0.00544,
0.006841,
-0.018185
],
[
0.064371,
0.009514,
0.085309
],
[
0.078054,
-0.004196,
-0.005311
],
[
-0.000977,
0.000978,
-0.016078
],
[
0.004841,
0.000319,
-0.006688
],
[
0.027833,
0.00992,
0.008463
],
[
-0.010911,
0.00199,
-0.002429
],
[
-0.007302,
0.00427,
-0.001698
],
[
-0.009497,
-0.008353,
0.003133
],
[
0.026547,
0.007516,
0.005452
],
[
0.003447,
-0.003529,
0.014237
],
[
0.006668,
-0.017265,
0.015543
],
[
0.006066,
-0.016245,
0.004827
],
[
0.012527,
-0.011269,
-0.003231
],
[
0.005182,
-0.005181,
-0.00552
],
[
0.013,
-0.006782,
-0.003547
],
[
0.007111,
0.016598,
0.005542
],
[
-0.003761,
0.002981,
-0.014223
],
[
0.000688,
0.009276,
0.014524
],
[
-0.005819,
0.002176,
0.007955
],
[
-0.004982,
0.000343,
0.004584
],
[
0.007754,
-0.00168,
-0.000547
],
[
0.0198,
0.010324,
0.003246
],
[
-0.005021,
0.012597,
0.003924
],
[
-0.0005,
0.005889,
0.000379
],
[
0.000385,
-0.005845,
0.016327
],
[
-0.013011,
-0.01116,
0.015159
],
[
0.001194,
-0.000976,
0.005182
],
[
0.003571,
-0.011409,
-0.017552
],
[
-0.006988,
-0.019593,
0.000358
],
[
0.001502,
0.019333,
-0.012793
],
[
-0.012749,
0.006617,
0.004951
],
[
-0.007671,
0.004847,
-0.005686
],
[
0.011792,
0.023957,
0.026631
],
[
0.012269,
-0.001171,
-0.003715
],
[
0.009789,
0.003253,
0.00051
],
[
0.005259,
-0.007202,
-0.003131
],
[
-0.005224,
0.009961,
0.002974
],
[
0.009007,
0.008128,
-0.010766
],
[
-0.00465,
0.008094,
0.005296
],
[
0.007659,
0.006568,
-0.00198
],
[
-0.007116,
-0.001825,
0.015347
],
[
-0.000867,
-0.022526,
0.007886
],
[
0.01519,
-0.006104,
-0.003957
],
[
0.004341,
-0.002328,
-0.005997
],
[
-0.040587,
0.013288,
-0.039471
],
[
-0.000948,
-0.007288,
-0.007719
],
[
-0.002575,
-0.007432,
-0.005342
],
[
0.005251,
-0.009398,
-0.001196
],
[
-0.008137,
0.003894,
0.004755
],
[
-0.045872,
0.010321,
0.05556
],
[
0.008701,
0.003887,
0.001591
],
[
-0.009442,
0.003857,
0.005597
],
[
-0.04764,
-0.016059,
0.051862
],
[
-0.010433,
0.004908,
0.002859
],
[
0.00908,
0.012078,
0.003727
],
[
-0.009202,
0.016556,
-0.008926
],
[
0.005327,
-0.017734,
-0.003864
],
[
0.016309,
-0.004723,
-0.013798
],
[
0.004419,
-0.009276,
0.010537
],
[
-0.001693,
-0.007333,
0.000823
],
[
0.00723,
-0.007062,
-0.001686
],
[
-0.004792,
0.003393,
0.00091
],
[
-0.003406,
-0.005859,
0.001864
],
[
0.001495,
-0.008308,
-0.002714
],
[
0.017797,
-0.005045,
0.023625
],
[
0.006081,
-0.005113,
-0.001581
],
[
0.001187,
0.010585,
0.001353
],
[
0.002311,
0.008187,
-0.00352
]
] |
[] | null | null | null | null | null | null | 0.220277
| 0.025787
| null |
CO_9780454855983862581288785
|
9780454855983862581288785410796932843380782681427427377919476242210879747004653917816712937618963355393775925427029092358346732406033222275210951345759237
|
10859875886816137870574733498186240779159868374133959378265189167380573897602493117836532879200568862383399568330675852845021029650801077095820381065085270
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.47901,
2.81463,
-0.03518
],
[
8.70153,
1.69532,
10.02
],
[
3.43522,
9.32906,
-0.00446
],
[
8.89945,
8.05212,
10.07073
],
[
0.5273,
3.25802,
5.08686
],
[
2.78245,
8.8344,
5.10558
],
[
9.17364,
8.83224,
5.0191
],
[
1.345,
1.30603,
2.14203
],
[
7.58913,
1.24911,
2.20135
],
[
1.47487,
7.55476,
2.06103
],
[
7.71937,
7.49852,
2.06392
],
[
1.1398,
0.42486,
7.29564
],
[
7.36499,
0.5653,
6.89529
],
[
1.20488,
6.75494,
7.31642
],
[
7.44844,
6.78213,
7.08508
],
[
4.53364,
4.32995,
3.0787
],
[
10.70215,
4.39512,
2.78774
],
[
4.72124,
10.68512,
3.02409
],
[
10.96218,
10.71045,
2.85768
],
[
4.26531,
3.74571,
7.95116
],
[
10.5697,
3.67214,
7.94693
],
[
4.42164,
10.04977,
7.9972
],
[
10.68465,
9.9944,
7.97466
],
[
1.47423,
4.46015,
2.36113
],
[
7.62929,
4.38152,
2.52634
],
[
1.5632,
10.70826,
2.56541
],
[
7.82587,
10.70015,
2.5348
],
[
1.15189,
3.66201,
7.9984
],
[
7.39396,
3.66537,
7.41326
],
[
1.2707,
9.95209,
7.77224
],
[
7.52472,
10.00513,
7.54042
],
[
4.49443,
1.23088,
2.69326
],
[
10.78761,
1.29253,
2.50953
],
[
4.6241,
7.51167,
2.57008
],
[
10.8548,
7.50522,
2.38229
],
[
4.22319,
0.53031,
7.40497
],
[
10.48015,
0.52465,
7.44991
],
[
4.34348,
6.82359,
7.51797
],
[
10.58312,
6.79452,
7.49659
],
[
1.29287,
1.49261,
3.75558
],
[
7.62524,
1.222,
3.79516
],
[
1.48787,
7.548,
3.68743
],
[
7.81757,
7.53387,
3.68452
],
[
1.22975,
0.35764,
8.91743
],
[
7.35609,
0.58498,
8.52222
],
[
1.27533,
6.79414,
8.93976
],
[
7.49087,
6.8302,
8.71027
],
[
4.52352,
4.24813,
1.45486
],
[
10.6326,
4.35144,
1.16574
],
[
4.67708,
10.65763,
1.39879
],
[
10.88373,
10.67231,
1.23351
],
[
4.0337,
3.79124,
6.37136
],
[
10.89414,
3.6512,
6.35894
],
[
4.30903,
10.00529,
6.37736
],
[
10.69978,
9.9336,
6.35127
],
[
1.5807,
5.70957,
1.48821
],
[
7.68201,
5.6288,
1.60743
],
[
1.64271,
11.98949,
1.73251
],
[
7.92978,
11.96238,
1.65845
],
[
1.2489,
4.80125,
6.92706
],
[
7.60536,
4.94003,
6.57434
],
[
1.43854,
11.11932,
6.78442
],
[
7.74373,
11.18698,
6.58234
],
[
1.51652,
3.20743,
1.43181
],
[
7.60233,
3.15236,
1.54272
],
[
1.60337,
9.5128,
1.55242
],
[
7.84744,
9.48016,
1.55148
],
[
1.09281,
2.39416,
7.08373
],
[
7.27908,
2.44576,
6.47713
],
[
1.21237,
8.69259,
6.84415
],
[
7.44873,
8.74542,
6.61043
],
[
4.41732,
-0.04293,
3.54507
],
[
10.71771,
0.01047,
3.35058
],
[
4.5077,
6.25282,
3.43226
],
[
10.72904,
6.26687,
3.28618
],
[
4.09631,
-0.62823,
8.44384
],
[
10.32143,
-0.70139,
8.38703
],
[
4.15863,
5.6264,
8.47152
],
[
10.3503,
5.56439,
8.38596
],
[
4.47998,
2.4679,
3.61195
],
[
10.92057,
2.52614,
3.46425
],
[
4.59977,
8.72738,
3.55806
],
[
10.83422,
8.73444,
3.348
],
[
4.28441,
1.79705,
8.33679
],
[
10.51754,
1.73875,
8.44721
],
[
4.40989,
8.0752,
8.46016
],
[
10.63965,
8.02132,
8.47006
],
[
5.72169,
1.25333,
1.73979
],
[
11.97738,
1.30302,
1.51694
],
[
5.84936,
7.59511,
1.6424
],
[
12.0917,
7.54246,
1.47498
],
[
5.45713,
0.42638,
6.50452
],
[
11.78044,
0.47075,
6.61133
],
[
5.57013,
6.74549,
6.60547
],
[
11.85805,
6.70344,
6.63493
],
[
0.16638,
4.48441,
3.21685
],
[
6.41019,
4.3644,
3.46171
],
[
0.32397,
10.61225,
3.47233
],
[
6.60139,
10.6282,
3.45671
],
[
-0.11896,
3.78321,
8.84524
],
[
6.1394,
3.77829,
8.3184
],
[
0.03386,
10.03003,
8.67332
],
[
6.29385,
10.09016,
8.45181
],
[
2.57109,
4.34734,
3.4576
],
[
8.89903,
4.30044,
3.40325
],
[
2.78182,
10.58432,
3.53973
],
[
9.06737,
10.61481,
3.48772
],
[
2.42732,
3.57494,
8.87475
],
[
8.61091,
3.47469,
8.3932
],
[
2.52506,
9.85171,
8.70512
],
[
8.75374,
9.84182,
8.50785
],
[
3.28042,
1.2913,
1.69357
],
[
9.50631,
1.43132,
1.61409
],
[
3.41059,
7.63983,
1.58783
],
[
9.62107,
7.58564,
1.41655
],
[
2.92976,
0.56919,
6.54979
],
[
9.2729,
0.64437,
6.49685
],
[
3.0785,
6.94617,
6.59182
],
[
9.38341,
6.99948,
6.51214
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__07_8"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1002555172270152845100818
|
10025551722701528451008186701146198163649100687629069581784215735712969609064847885626453004018306148442580602209407672290545516476664699317778201816547106
| 2025-04-16T20:22:20
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -475.15362
|
[
[
0.020842,
0.002967,
-0.002028
],
[
-0.005298,
-0.000052,
-0.001908
],
[
0.000672,
0.001609,
-0.0028
],
[
-0.000133,
-0.000745,
0.001459
],
[
-0.001255,
0.000877,
-0.001519
],
[
-0.000231,
-0.001496,
0.000351
],
[
-0.001089,
-0.000974,
0.000527
],
[
0.000973,
0.002098,
-0.000802
],
[
0.001031,
0.005015,
-0.004077
],
[
-0.003096,
-0.003544,
0.008293
],
[
0.000689,
0.001729,
-0.006141
],
[
-0.000263,
-0.007148,
0.005454
],
[
-0.001414,
0.006217,
-0.003373
],
[
0.000212,
-0.002314,
0.000418
],
[
0.002464,
0.002783,
-0.000174
],
[
-0.004719,
-0.007175,
-0.000859
],
[
0.001066,
0.001653,
0.001404
],
[
-0.001731,
0.001639,
-0.001057
],
[
0.003365,
0.003585,
0.001951
],
[
-0.001625,
-0.002318,
-0.000634
],
[
0.002732,
0.004123,
-0.011531
],
[
0.002081,
-0.005992,
-0.000995
],
[
-0.002239,
0.004357,
0.005167
],
[
-0.004761,
-0.004328,
0.001755
],
[
0.000951,
0.001095,
-0.002096
],
[
-0.00289,
-0.000302,
0.005652
],
[
-0.000351,
-0.007715,
0.00431
],
[
0.002126,
0.001777,
-0.005471
],
[
-0.001943,
-0.004276,
0.007567
],
[
-0.000138,
0.003169,
-0.001738
],
[
-0.001184,
-0.000685,
0.001956
],
[
-0.002187,
0.007596,
-0.00423
],
[
-0.00527,
0.003802,
0.002307
],
[
-0.000195,
-0.004905,
-0.003407
],
[
-0.002211,
0.001828,
0.007263
],
[
-0.000022,
-0.001526,
-0.00176
],
[
-0.002432,
0.002716,
0.003385
],
[
0.007267,
-0.003047,
-0.004696
],
[
0.004228,
-0.000696,
0.005286
],
[
-0.0039,
-0.001997,
-0.003806
],
[
0.005794,
0.000346,
0.005683
],
[
-0.004438,
-0.001795,
-0.003119
],
[
0.001393,
-0.00313,
0.002947
],
[
-0.002478,
0.005966,
-0.005542
],
[
0.005288,
0.000252,
-0.004504
],
[
0.001892,
-0.003748,
0.005165
],
[
-0.002105,
0.00574,
0.000612
],
[
-0.001635,
-0.006352,
0.001124
],
[
-0.002606,
0.002271,
-0.001803
],
[
-0.000258,
0.000526,
-0.001365
],
[
0.004683,
0.00274,
0.000415
],
[
-0.005119,
-0.004216,
0.002841
],
[
0.001161,
0.003654,
-0.002846
],
[
-0.001688,
-0.006433,
0.002735
],
[
0.006812,
0.005947,
-0.003376
],
[
-0.00462,
-0.00131,
0.000558
],
[
0.000888,
0.003505,
-0.000252
],
[
-0.001947,
-0.005123,
0.004822
],
[
0.001121,
0.001974,
-0.002501
],
[
-0.002593,
-0.003971,
0.001899
],
[
0.001272,
0.005351,
-0.003217
],
[
-0.000941,
-0.001593,
0.00032
]
] |
[] | null | null | null | null | null | null | 0.02115
| 0.005835
| null |
CO_1190964378112744151429932
|
11909643781127441514299321436218941877160714532890816412393730731919074972574750054763605423975763205868931814251920652528845831022419044627110219533523005
|
3174698326590638278600903285259412264414194825666666987926079333879279310696637096838570772646266804552829885156268534806931841990593882004833272843073344
|
[
[
14.559699141,
-0.270582041,
0.189180093
],
[
1.921509706,
6.729513058,
-0.050296205
],
[
0.410151468,
-0.103017388,
8.0128329
]
] |
[
[
6.02629,
6.60381,
0.0238
],
[
10.84474,
-0.25061,
8.14106
],
[
16.68535,
6.40538,
4.14781
],
[
5.08106,
-0.12671,
4.07628
],
[
11.81371,
6.48636,
4.0743
],
[
3.78335,
3.22078,
7.98673
],
[
8.65132,
3.13011,
8.08091
],
[
13.10713,
3.13313,
0.16498
],
[
4.61081,
5.04545,
2.38534
],
[
2.60632,
1.43896,
5.54775
],
[
9.44287,
4.97167,
2.49323
],
[
7.45272,
1.39073,
5.65458
],
[
14.28704,
4.91646,
2.60095
],
[
12.27721,
1.30601,
5.77362
],
[
0.82921,
2.50607,
1.93278
],
[
6.34257,
4.01168,
6.05125
],
[
5.69827,
2.37659,
2.00033
],
[
11.19445,
3.97912,
6.14756
],
[
10.55011,
2.35073,
2.10024
],
[
16.05931,
3.8451,
6.21993
],
[
3.49651,
5.4048,
3.32661
],
[
3.70659,
1.12596,
4.53371
],
[
8.38311,
5.36247,
3.51568
],
[
8.51327,
1.00021,
4.63206
],
[
13.18642,
5.23315,
3.61369
],
[
13.39322,
0.9441,
4.83522
],
[
1.39876,
0.51289,
5.43989
],
[
5.85721,
5.97177,
2.42694
],
[
6.18896,
0.51021,
5.63671
],
[
10.70729,
5.85223,
2.50719
],
[
11.03004,
0.38115,
5.72944
],
[
15.49582,
5.84065,
2.71227
],
[
0.98488,
1.31284,
2.83974
],
[
6.10447,
5.26849,
5.24141
],
[
5.94067,
1.19923,
2.90115
],
[
10.95545,
5.15452,
5.24299
],
[
10.78914,
1.09288,
2.90844
],
[
15.90189,
5.04053,
5.31624
],
[
2.2004,
2.99144,
1.4622
],
[
5.02859,
3.4069,
6.5268
],
[
7.02142,
2.93034,
1.49292
],
[
9.86834,
3.43151,
6.65455
],
[
11.86374,
2.9572,
1.62585
],
[
14.68931,
3.35368,
6.68789
],
[
4.26943,
4.96243,
0.87481
],
[
3.14022,
1.4614,
7.0068
],
[
8.92625,
4.85284,
1.05461
],
[
7.96952,
1.50794,
7.09331
],
[
13.75396,
4.8945,
1.14167
],
[
12.61431,
1.39251,
7.28462
],
[
4.70713,
2.01737,
0.85759
],
[
2.47823,
4.37435,
7.18621
],
[
9.60603,
1.98875,
0.91414
],
[
7.28522,
4.37536,
7.23803
],
[
14.40876,
1.97697,
0.96778
],
[
12.18416,
4.33788,
7.29163
],
[
5.02219,
3.55304,
2.85939
],
[
2.15304,
2.92678,
5.15198
],
[
9.82749,
3.46197,
2.98834
],
[
7.06675,
2.90125,
5.16299
],
[
14.7386,
3.42831,
2.99795
],
[
11.86841,
2.79807,
5.29389
]
] |
[
true,
true,
true
] |
Ca2O42P12V6
|
CaO21P6V3
|
A21B6C3D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03225806451612903,
0.6774193548387096,
0.1935483870967742,
0.0967741935483871
] |
[
20,
20,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 62
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC311__01_109"
] | null |
data/MD/9063/MD_3376127920422163976149063.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 2*1 6*3 12*1 42*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3376127920422163976149063524089547861092097268492479676182836754380104077788762651034617455077167559665445147511481723942180591285959223549806987336077493", "id": "MD_3376127920422163976149063"}
|
PO_1002663788930013619526685
|
10026637889300136195266851325452453215187083552638211449368210722671953762344389887254510492365875715935050598557296750519871182941100027229308272021036348
| 2025-04-16T21:28:46
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.124049
|
[
[
-0.033492,
0.020868,
-0.008283
],
[
0.014618,
-0.013194,
0.000655
],
[
-0.029455,
0.033966,
-0.000583
],
[
-0.016717,
0.033364,
0.008542
],
[
-0.140351,
0.095433,
0.003366
],
[
0.032756,
-0.033347,
-0.006055
],
[
0.023495,
-0.039492,
-0.000824
],
[
-0.000874,
-0.007879,
0.045109
],
[
-0.009838,
-0.00461,
-0.019887
],
[
0.00285,
-0.006462,
-0.005652
],
[
0.003146,
-0.002997,
-0.007136
],
[
-0.000113,
0.004285,
-0.025927
],
[
0.002706,
-0.005683,
0.000673
],
[
-0.002108,
0.003342,
0.003058
],
[
0.002091,
0.005586,
0.016447
],
[
-0.003453,
0.003099,
-0.030363
],
[
0.004326,
-0.006578,
0.012692
],
[
-0.001055,
-0.001032,
-0.005361
],
[
-0.000905,
-0.001365,
0.021131
],
[
0.000845,
-0.005649,
0.016466
],
[
0.007793,
0.006786,
-0.003296
],
[
0.005388,
-0.000892,
-0.008033
],
[
0.005654,
0.002862,
-0.010539
],
[
0.001828,
-0.005436,
0.00805
],
[
-0.005181,
-0.006279,
-0.012887
],
[
-0.000519,
-0.002755,
0.011699
],
[
-0.002677,
-0.006356,
0.005332
],
[
0.007685,
0.008652,
0.004487
],
[
-0.001979,
0.002085,
0.023143
],
[
0.004667,
0.000165,
-0.015702
],
[
0.005771,
-0.000514,
-0.004971
],
[
0.002985,
-0.000215,
-0.028608
],
[
-0.002789,
-0.004836,
0.038751
],
[
0.002982,
-0.001858,
-0.015124
],
[
0.00427,
-0.001653,
-0.003592
],
[
0.004997,
0.005702,
0.003873
],
[
0.002646,
0.006054,
-0.027712
],
[
0.004316,
-0.001443,
0.015892
],
[
-0.000819,
0.004077,
0.019238
],
[
0.036244,
-0.007664,
-0.019441
],
[
-0.048944,
-0.002237,
0.006941
],
[
0.010692,
-0.009528,
-0.003645
],
[
0.000494,
-0.00679,
-0.000147
],
[
-0.004142,
0.004448,
-0.010939
],
[
0.01404,
-0.011797,
0.007969
],
[
0.001139,
0.006592,
-0.003039
],
[
0.00258,
0.009104,
0.011049
],
[
-0.008809,
0.007848,
-0.005543
],
[
0.010438,
-0.02233,
0.003504
],
[
0.001358,
0.000631,
-0.00679
],
[
-0.002497,
0.004595,
0.013973
],
[
0.008268,
-0.000941,
-0.000336
],
[
-0.006189,
0.032711,
0.013213
],
[
0.007652,
-0.011309,
0.002609
],
[
-0.000757,
-0.011281,
-0.005322
],
[
0.010755,
-0.007126,
-0.006233
],
[
0.018345,
-0.006678,
-0.003966
],
[
0.008164,
-0.008976,
0.006401
],
[
0.008278,
-0.016994,
0.008976
],
[
-0.019118,
0.017141,
-0.004322
],
[
-0.019527,
0.000921,
0.019288
],
[
-0.017188,
0.008855,
-0.016697
],
[
-0.020265,
0.000275,
-0.003568
],
[
-0.013361,
-0.006309,
0.009308
],
[
-0.008635,
0.001888,
-0.008674
],
[
-0.013862,
-0.004769,
0.008964
],
[
-0.015538,
-0.001267,
0.007623
],
[
0.025938,
-0.000295,
-0.011437
],
[
0.022399,
0.007009,
0.011465
],
[
0.021347,
-0.004495,
-0.01488
],
[
0.02426,
-0.002989,
-0.000583
],
[
-0.005066,
0.003655,
-0.020314
],
[
-0.02398,
-0.006576,
0.028936
],
[
-0.010022,
0.006801,
-0.013557
],
[
-0.013887,
-0.002215,
-0.004362
],
[
0.024331,
-0.012621,
-0.005077
],
[
0.021284,
0.003056,
-0.025097
],
[
0.028324,
0.000722,
0.00502
],
[
0.02687,
0.003464,
0.021796
],
[
0.010975,
-0.002478,
-0.02879
],
[
0.001035,
-0.005307,
0.037721
],
[
0.014729,
-0.001815,
-0.017815
],
[
0.017025,
-0.00627,
-0.00048
],
[
-0.020945,
-0.001483,
0.001993
],
[
-0.008659,
0.003706,
-0.021201
],
[
-0.015697,
0.000642,
0.010435
],
[
-0.015552,
0.008213,
0.009916
],
[
-0.013832,
-0.012146,
-0.027174
],
[
-0.005989,
-0.012493,
0.041014
],
[
0.002981,
-0.018533,
-0.010511
],
[
0.002687,
-0.019297,
0.001155
],
[
0.007038,
0.024614,
0.004311
],
[
0.008937,
0.023507,
-0.023832
],
[
0.001798,
0.024161,
0.011538
],
[
0.002401,
0.022848,
0.010842
],
[
0.003523,
0.013173,
0.002824
],
[
0.000028,
0.007904,
-0.015972
],
[
0.001741,
0.009628,
0.009787
],
[
-0.002471,
0.007655,
0.00344
],
[
0.003776,
-0.016235,
-0.001057
],
[
0.010032,
-0.024807,
0.011242
],
[
0.001216,
-0.01706,
-0.012667
],
[
0.00486,
-0.023137,
-0.002978
],
[
-0.000347,
-0.007128,
-0.002538
],
[
-0.010038,
-0.01825,
-0.00099
],
[
0.003822,
-0.014383,
0.001731
],
[
-0.005461,
-0.022638,
0.00636
],
[
0.004297,
0.023491,
-0.003134
],
[
0.002299,
0.015434,
0.015827
],
[
0.007788,
0.018638,
-0.012635
],
[
0.006756,
0.022785,
-0.003453
],
[
-0.00307,
0.003544,
-0.018135
],
[
0.004475,
0.005688,
0.029525
],
[
0.001331,
0.009769,
-0.013449
],
[
0.001652,
0.013762,
-0.001517
],
[
-0.000521,
-0.018557,
-0.007496
],
[
-0.001357,
-0.007145,
-0.021445
],
[
0.001562,
-0.017732,
0.010421
],
[
-0.001725,
-0.022597,
0.016048
]
] |
[] | null | null | null | null | null | null | 0.169756
| 0.022621
| null |
CO_4543878839459157494237071
|
4543878839459157494237071948029809783782457143747131487374459648949683238483485430320293098755406517788325090595098031487313642969324229148253243508866211
|
6400950664677450007817481084686556376370986315591578872310262996593328309086770500596442311709263664377617918898489154470798322639458051384560538267690432
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.09529,
3.33021,
0.04498
],
[
9.01193,
3.49382,
-0.04224
],
[
3.16926,
9.63783,
0.01359
],
[
8.59316,
8.33447,
10.0983
],
[
9.7471,
1.86113,
5.00051
],
[
3.14014,
8.50578,
5.02175
],
[
9.54398,
8.52517,
4.97849
],
[
1.42158,
1.21621,
2.13859
],
[
7.684,
1.16854,
2.12396
],
[
1.52899,
7.47994,
2.05752
],
[
7.79046,
7.44335,
2.11571
],
[
1.12692,
0.61584,
7.16404
],
[
7.30022,
0.57027,
7.12127
],
[
1.212,
6.84164,
7.24972
],
[
7.45862,
6.82693,
7.06233
],
[
4.55927,
4.37117,
3.16658
],
[
10.81847,
4.47388,
2.83044
],
[
4.73797,
10.73433,
2.99862
],
[
10.97118,
10.74809,
2.77698
],
[
4.31537,
3.68564,
7.88397
],
[
10.59175,
3.6483,
8.00465
],
[
4.47521,
9.99851,
7.98146
],
[
10.7309,
9.95401,
8.02983
],
[
1.46907,
4.41917,
2.61837
],
[
7.7099,
4.35394,
2.7332
],
[
1.60184,
10.68271,
2.60718
],
[
7.84396,
10.66675,
2.61398
],
[
1.15433,
3.69663,
7.62616
],
[
7.45153,
3.68483,
7.38456
],
[
1.31112,
10.01452,
7.63683
],
[
7.55601,
9.99913,
7.51206
],
[
4.54223,
1.26027,
2.63574
],
[
10.81941,
1.27005,
2.18291
],
[
4.68849,
7.50986,
2.48006
],
[
10.91248,
7.53981,
2.27674
],
[
4.22866,
0.55163,
7.52642
],
[
10.48696,
0.49243,
7.71538
],
[
4.36963,
6.81646,
7.58119
],
[
10.60177,
6.80869,
7.57654
],
[
1.2843,
1.20937,
3.72301
],
[
7.91404,
1.16061,
3.73015
],
[
1.52996,
7.52102,
3.68134
],
[
7.87641,
7.50605,
3.73731
],
[
1.21923,
0.65704,
8.7867
],
[
7.30474,
0.67557,
8.74276
],
[
1.30545,
6.88207,
8.87233
],
[
7.50869,
6.84844,
8.68632
],
[
4.57082,
4.33878,
1.54086
],
[
10.69856,
4.4919,
1.20833
],
[
4.70709,
10.69669,
1.3735
],
[
10.88166,
10.70612,
1.15362
],
[
4.21755,
3.73877,
6.29757
],
[
10.5851,
3.52829,
6.38592
],
[
4.38277,
9.93908,
6.3615
],
[
10.6883,
9.94317,
6.4047
],
[
1.71633,
5.59318,
1.62535
],
[
7.95728,
5.52789,
1.73695
],
[
1.91128,
11.88992,
1.69092
],
[
8.10913,
11.83915,
1.63612
],
[
1.08281,
4.98541,
6.79118
],
[
7.39978,
4.9622,
6.54195
],
[
1.21522,
11.27859,
6.78088
],
[
7.45949,
11.26573,
6.65954
],
[
1.37691,
3.16316,
1.67659
],
[
7.56999,
3.12349,
1.76322
],
[
1.48034,
9.46156,
1.62949
],
[
7.70424,
9.41557,
1.67949
],
[
1.2026,
2.48301,
6.67305
],
[
7.6569,
2.44493,
6.45728
],
[
1.44837,
8.78834,
6.66915
],
[
7.71503,
8.78317,
6.53945
],
[
4.26611,
0.00408,
3.48699
],
[
10.55759,
0.10946,
3.19408
],
[
4.40709,
6.34616,
3.4546
],
[
10.63601,
6.38478,
3.27082
],
[
4.34258,
-0.70614,
8.4253
],
[
10.60935,
-0.76481,
8.57755
],
[
4.42305,
5.54138,
8.43574
],
[
10.64998,
5.53371,
8.41872
],
[
4.68062,
2.48684,
3.55969
],
[
10.96177,
2.50643,
3.13366
],
[
4.8256,
8.76353,
3.41369
],
[
11.04839,
8.79373,
3.20708
],
[
4.12832,
1.77681,
8.51062
],
[
10.31386,
1.73352,
8.65133
],
[
4.25024,
8.03765,
8.55634
],
[
10.43065,
8.01731,
8.55848
],
[
5.81169,
1.07245,
1.76049
],
[
12.08409,
1.07387,
1.34157
],
[
5.93729,
7.32746,
1.60429
],
[
12.156,
7.35592,
1.40403
],
[
5.46039,
0.73798,
6.61851
],
[
11.66268,
0.71776,
6.72852
],
[
5.57111,
7.00898,
6.63513
],
[
11.83839,
7.03502,
6.68049
],
[
0.1748,
4.61016,
3.43189
],
[
6.46729,
4.53208,
3.60815
],
[
0.32408,
10.86012,
3.44054
],
[
6.61001,
10.84482,
3.50185
],
[
-0.04095,
3.55539,
8.60927
],
[
6.20139,
3.4877,
8.27983
],
[
0.11724,
9.77667,
8.58602
],
[
6.34677,
9.76713,
8.44721
],
[
2.66549,
4.28151,
3.58492
],
[
8.99079,
4.16079,
3.61172
],
[
2.80617,
10.42723,
3.57517
],
[
9.10516,
10.48395,
3.53419
],
[
2.42732,
3.70341,
8.55249
],
[
8.63327,
3.73373,
8.42209
],
[
2.56707,
10.04452,
8.58277
],
[
8.77994,
10.04243,
8.49079
],
[
3.34499,
1.47498,
1.63059
],
[
9.55444,
1.45826,
1.28198
],
[
3.46739,
7.73455,
1.51835
],
[
9.65705,
7.72284,
1.35204
],
[
2.96592,
0.48152,
6.64005
],
[
9.25596,
0.40093,
6.74451
],
[
3.11458,
6.80193,
6.64048
],
[
9.40215,
6.79732,
6.56849
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__02_13"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1002709167149683217466901
|
10027091671496832174669012119499513396443751599423467838473874110199030768312775417059149052887609402213045689325151614683611617427986842134888714230509564
| 2025-04-16T21:09:01
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -709.81293
|
[
[
0.054743,
-0.054743,
0.785188
],
[
-0.000109,
0.000109,
0.047893
],
[
0.02997,
-0.018874,
0.045376
],
[
0.018874,
-0.02997,
0.045376
],
[
0.023786,
-0.023786,
-0.051859
],
[
-0.069631,
0.034249,
-0.091347
],
[
-0.034249,
0.069631,
-0.091347
],
[
0.013208,
-0.013208,
-0.007703
],
[
0.018896,
-0.018896,
-0.035144
],
[
0.010385,
0.01859,
0.001881
],
[
-0.01859,
-0.010385,
0.001881
],
[
-0.007844,
0.007844,
0.007443
],
[
-0.00812,
0.00812,
0.006458
],
[
-0.003877,
0.013255,
0.008302
],
[
-0.013255,
0.003877,
0.008302
],
[
-0.005421,
0.001094,
0.014435
],
[
-0.001094,
0.005421,
0.014435
],
[
-0.01094,
0.069925,
0.008939
],
[
-0.069925,
0.01094,
0.008939
],
[
0.017917,
-0.019868,
-0.015488
],
[
0.019868,
-0.017917,
-0.015488
],
[
-0.007251,
0.00535,
-0.009919
],
[
-0.00535,
0.007251,
-0.009919
],
[
0.114651,
-0.114651,
-0.057957
],
[
0.054453,
-0.054453,
0.062916
],
[
-0.005353,
0.000547,
0.007538
],
[
-0.000547,
0.005353,
0.007538
],
[
0.035064,
-0.035064,
-0.035323
],
[
0.03515,
-0.03515,
-0.036055
],
[
-0.061755,
0.103447,
0.030944
],
[
-0.103447,
0.061755,
0.030944
],
[
-0.002707,
0.002707,
-0.022978
],
[
-0.002397,
0.002397,
-0.022406
],
[
-0.006321,
0.012017,
-0.028577
],
[
-0.012017,
0.006321,
-0.028577
],
[
-0.009078,
0.009078,
0.000603
],
[
-0.01143,
0.01143,
0.004963
],
[
-0.003707,
0.003756,
-0.006982
],
[
-0.003756,
0.003707,
-0.006982
],
[
-0.018131,
0.018131,
-0.002824
],
[
0.04732,
-0.04732,
0.075828
],
[
-0.100626,
0.100626,
0.112029
],
[
0.041173,
-0.041173,
-0.048158
],
[
0.02619,
-0.02619,
-0.018989
],
[
-0.002967,
0.002967,
-0.015573
],
[
-0.010237,
0.010237,
-0.008322
],
[
-0.009464,
0.009464,
-0.006727
],
[
-0.017877,
0.017877,
-0.004064
],
[
-0.021019,
0.021019,
0.001929
],
[
-0.014869,
0.097718,
0.029075
],
[
-0.097718,
0.014869,
0.029075
],
[
0.181599,
-0.181599,
-0.051332
],
[
0.098838,
-0.098838,
0.074681
],
[
-0.053825,
0.078473,
-0.035921
],
[
-0.078473,
0.053825,
-0.035921
],
[
0.046749,
-0.046749,
-0.053054
],
[
0.031625,
-0.031625,
-0.042744
],
[
0.00145,
-0.001759,
-0.009253
],
[
0.001759,
-0.00145,
-0.009253
],
[
0.003938,
-0.003938,
-0.015705
],
[
-0.00942,
0.00942,
-0.014939
],
[
-0.00054,
-0.000112,
0.002829
],
[
0.000112,
0.00054,
0.002829
],
[
-0.053574,
-0.015973,
-0.18046
],
[
0.018577,
-0.025869,
0.089211
],
[
-0.007461,
-0.017912,
-0.006841
],
[
-0.012259,
-0.010883,
0.011632
],
[
0.017912,
0.007461,
-0.006841
],
[
0.010883,
0.012259,
0.011632
],
[
0.025869,
-0.018577,
0.089211
],
[
0.015973,
0.053574,
-0.18046
],
[
0.113394,
-0.063451,
-0.066337
],
[
0.030649,
-0.024257,
-0.035784
],
[
-0.078766,
0.021786,
0.059286
],
[
-0.064178,
0.028946,
-0.027357
],
[
-0.021786,
0.078766,
0.059286
],
[
-0.028946,
0.064178,
-0.027357
],
[
0.024257,
-0.030649,
-0.035784
],
[
0.063451,
-0.113394,
-0.066337
],
[
-0.008269,
0.00398,
-0.02253
],
[
0.000308,
0.001252,
-0.025192
],
[
0.011475,
0.019242,
0.012823
],
[
0.015067,
0.016155,
-0.05923
],
[
-0.019242,
-0.011475,
0.012823
],
[
-0.016155,
-0.015067,
-0.05923
],
[
-0.001252,
-0.000308,
-0.025192
],
[
-0.00398,
0.008269,
-0.02253
],
[
-0.008082,
0.008036,
0.004587
],
[
-0.006923,
0.005994,
-0.000975
],
[
-0.008405,
0.00034,
-0.01239
],
[
-0.004922,
0.003628,
-0.006313
],
[
-0.00034,
0.008405,
-0.01239
],
[
-0.003628,
0.004922,
-0.006313
],
[
-0.005994,
0.006923,
-0.000975
],
[
-0.008036,
0.008082,
0.004587
]
] |
[] | null | null | null | null | null | null | 0.788995
| 0.061399
| null |
CO_8398645624441411145035971
|
8398645624441411145035971322392788349838456296248775110709206503952567586286652278527168127607515451161050635406716051852465762785981214488974815774348785
|
4348168803460887989044133920858193195441101780715725420308385373335930095342943964197530402544377347946973844563073120297519333264685123349028195558949151
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.49691,
1.4711,
7.02801
],
[
5.18481,
6.71923,
2.47441
],
[
1.3901,
5.23769,
2.45151
],
[
6.68393,
2.56032,
2.48512
],
[
5.34679,
6.55725,
7.64257
],
[
1.48319,
5.25095,
7.61468
],
[
6.67067,
2.46724,
7.64829
],
[
2.70191,
1.26611,
12.66893
],
[
5.40389,
6.50015,
12.64093
],
[
1.40025,
5.25952,
12.62521
],
[
6.6621,
2.55018,
12.65882
],
[
2.67491,
1.2931,
17.81423
],
[
5.29757,
6.60646,
17.69877
],
[
1.34417,
5.3254,
17.67064
],
[
6.59622,
2.60626,
17.70425
],
[
-0.06656,
7.91832,
-0.00335
],
[
4.0033,
4.01699,
0.03025
],
[
0.03424,
7.85909,
4.95733
],
[
4.06253,
3.91619,
4.99094
],
[
0.08845,
-0.05522,
10.10862
],
[
4.02323,
3.87956,
10.10862
],
[
7.98181,
-0.05382,
15.20781
],
[
4.00425,
3.93981,
15.17421
],
[
0.98391,
2.9841,
4.80802
],
[
6.76024,
5.1438,
4.62297
],
[
2.82347,
6.90356,
0.24254
],
[
5.01806,
1.12696,
0.27614
],
[
1.22293,
2.74508,
9.7304
],
[
6.93104,
4.97299,
9.83992
],
[
2.98303,
6.64879,
5.32472
],
[
5.27283,
0.9674,
5.35833
],
[
1.16546,
2.80255,
14.84939
],
[
6.89041,
5.01363,
14.85545
],
[
2.97781,
6.69032,
10.46397
],
[
5.2313,
0.97262,
10.49757
],
[
1.08838,
2.87964,
19.95402
],
[
6.84093,
5.0631,
19.79093
],
[
2.85799,
6.8232,
15.46563
],
[
5.09842,
1.09244,
15.49924
],
[
3.79684,
0.17117,
0.85754
],
[
7.88466,
4.01937,
4.09943
],
[
4.11096,
-0.14295,
5.86106
],
[
0.08939,
3.87862,
9.23312
],
[
4.0386,
7.86544,
11.04019
],
[
0.05324,
3.91477,
14.23896
],
[
4.00015,
-0.03214,
16.08476
],
[
7.96863,
3.93541,
19.2188
],
[
0.82701,
3.141,
1.33524
],
[
6.64451,
5.25952,
1.18022
],
[
2.97921,
6.41492,
3.74855
],
[
5.5067,
0.97122,
3.78216
],
[
0.88256,
3.08545,
6.43947
],
[
6.65139,
5.25265,
6.21811
],
[
3.04327,
6.52326,
8.87309
],
[
5.39836,
0.90716,
8.9067
],
[
1.27396,
2.69405,
11.34542
],
[
6.9145,
4.98954,
11.45801
],
[
2.8285,
6.82075,
13.85472
],
[
5.10087,
1.12193,
13.88832
],
[
1.18697,
2.78104,
16.45771
],
[
6.86976,
5.03428,
16.45702
],
[
2.92969,
6.80881,
18.80967
],
[
5.11281,
1.02074,
18.84328
],
[
0.54733,
1.54431,
4.226
],
[
7.27992,
6.48239,
3.82377
],
[
1.33514,
7.01046,
0.89888
],
[
6.35662,
0.52685,
1.034
],
[
4.91116,
2.61529,
0.93248
],
[
3.42358,
5.565,
1.0004
],
[
5.42165,
4.62412,
3.82377
],
[
2.4237,
3.42068,
4.226
],
[
0.73046,
1.39295,
8.93127
],
[
7.39023,
6.34594,
9.06636
],
[
1.60028,
7.22444,
6.04784
],
[
6.57891,
0.53455,
6.27828
],
[
4.69718,
2.35014,
6.08144
],
[
3.41588,
5.3427,
6.24468
],
[
5.55809,
4.5138,
9.06636
],
[
2.57506,
3.23755,
8.93127
],
[
0.70917,
1.43333,
14.05633
],
[
7.34196,
6.39003,
14.07329
],
[
1.55474,
7.14091,
11.15179
],
[
6.56471,
0.50425,
11.35935
],
[
4.78071,
2.39569,
11.1854
],
[
3.44618,
5.35691,
11.32574
],
[
5.514,
4.56208,
14.07329
],
[
2.53468,
3.25884,
14.05633
],
[
0.69573,
1.44778,
19.22888
],
[
7.32389,
6.42242,
18.97049
],
[
1.48727,
7.27352,
16.25237
],
[
6.48948,
0.65068,
16.25151
],
[
4.6481,
2.46316,
16.28598
],
[
3.29974,
5.43213,
16.21791
],
[
5.48162,
4.58015,
18.97049
],
[
2.52023,
3.27228,
19.22888
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__02_122"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1003007701861019873513352
|
10030077018610198735133520659473431117806406279322322902703126240909746088708978652766544171776319966297779431571730836667030076421023759893103962468655240
| 2025-04-16T21:56:50
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -709.22393
|
[
[
-0.02375,
0.02375,
-1.258365
],
[
0.084463,
-0.084463,
0.026044
],
[
-0.048918,
0.032564,
0.04974
],
[
-0.032564,
0.048918,
0.04974
],
[
-0.011508,
0.011508,
-0.028223
],
[
0.019981,
-0.028511,
-0.019587
],
[
0.028511,
-0.019981,
-0.019587
],
[
0.001708,
-0.001708,
0.009448
],
[
0.007753,
-0.007753,
-0.00188
],
[
0.001551,
-0.009134,
-0.001534
],
[
0.009134,
-0.001551,
-0.001534
],
[
-0.008944,
0.008944,
-0.011273
],
[
0.003748,
-0.003748,
-0.011668
],
[
-0.003124,
-0.000659,
-0.00941
],
[
0.000659,
0.003124,
-0.00941
],
[
-0.016814,
0.011735,
-0.003206
],
[
-0.011735,
0.016814,
-0.003206
],
[
-0.007757,
-0.002004,
0.071351
],
[
0.002004,
0.007757,
0.071351
],
[
-0.001679,
-0.013573,
0.004159
],
[
0.013573,
0.001679,
0.004159
],
[
-0.009312,
0.002251,
0.007199
],
[
-0.002251,
0.009312,
0.007199
],
[
0.134161,
-0.134161,
0.007471
],
[
0.067422,
-0.067422,
0.037
],
[
-0.016481,
0.012697,
0.052895
],
[
-0.012697,
0.016481,
0.052895
],
[
0.004587,
-0.004587,
0.01825
],
[
0.006093,
-0.006093,
0.006067
],
[
-0.091095,
0.159504,
0.00387
],
[
-0.159504,
0.091095,
0.00387
],
[
-0.001072,
0.001072,
0.001386
],
[
-0.001393,
0.001393,
0.001917
],
[
0.008064,
-0.007492,
0.003711
],
[
0.007492,
-0.008064,
0.003711
],
[
0.009994,
-0.009994,
-0.004615
],
[
0.007927,
-0.007927,
-0.002499
],
[
-0.006071,
0.005022,
0.012066
],
[
-0.005022,
0.006071,
0.012066
],
[
-0.06451,
0.06451,
0.098192
],
[
0.084918,
-0.084918,
0.053368
],
[
-0.155393,
0.155393,
0.075862
],
[
0.007694,
-0.007694,
0.006723
],
[
-0.002837,
0.002837,
0.005904
],
[
-0.002017,
0.002017,
0.004345
],
[
-0.010399,
0.010399,
0.012968
],
[
0.006568,
-0.006568,
0.021268
],
[
0.064374,
-0.064374,
0.02118
],
[
0.038203,
-0.038203,
0.007429
],
[
-0.084545,
0.159451,
-0.007844
],
[
-0.159451,
0.084545,
-0.007844
],
[
0.071575,
-0.071575,
-0.005759
],
[
0.019893,
-0.019893,
0.018669
],
[
0.015731,
-0.021724,
0.00641
],
[
0.021724,
-0.015731,
0.00641
],
[
-0.000882,
0.000882,
0.017466
],
[
0.007259,
-0.007259,
0.001947
],
[
-0.009979,
0.001647,
0.013097
],
[
-0.001647,
0.009979,
0.013097
],
[
-0.011477,
0.011477,
0.009403
],
[
0.004253,
-0.004253,
0.008364
],
[
-0.005099,
0.029187,
0.056478
],
[
-0.029187,
0.005099,
0.056478
],
[
0.123823,
-0.109135,
-0.045092
],
[
0.059598,
-0.064466,
0.018044
],
[
0.00753,
0.067494,
0.085711
],
[
-0.032437,
-0.01704,
0.038334
],
[
-0.067494,
-0.00753,
0.085711
],
[
0.01704,
0.032437,
0.038334
],
[
0.064466,
-0.059598,
0.018044
],
[
0.109135,
-0.123823,
-0.045092
],
[
0.010955,
-0.012176,
0.022453
],
[
0.003215,
-0.002753,
0.004896
],
[
-0.146048,
-0.159961,
0.083266
],
[
-0.111096,
-0.029951,
-0.103991
],
[
0.159961,
0.146048,
0.083266
],
[
0.029951,
0.111096,
-0.103991
],
[
0.002753,
-0.003215,
0.004896
],
[
0.012176,
-0.010955,
0.022453
],
[
0.001004,
0.004137,
0.011636
],
[
-0.004717,
-0.00051,
0.009317
],
[
0.002655,
-0.013599,
0.001015
],
[
0.001565,
-0.012205,
0.013537
],
[
0.013599,
-0.002655,
0.001015
],
[
0.012205,
-0.001565,
0.013537
],
[
0.00051,
0.004717,
0.009317
],
[
-0.004137,
-0.001004,
0.011636
],
[
-0.001242,
0.000082,
-0.004032
],
[
-0.000445,
-0.002915,
0.01047
],
[
-0.003405,
0.000997,
0.019918
],
[
-0.01488,
-0.000019,
0.021926
],
[
-0.000997,
0.003405,
0.019918
],
[
0.000019,
0.01488,
0.021926
],
[
0.002915,
0.000445,
0.01047
],
[
-0.000082,
0.001242,
-0.004032
]
] |
[] | null | null | null | null | null | null | 1.258813
| 0.065966
| null |
CO_1162783467669181472399647
|
11627834676691814723996478287165509622009891126228249826553788963851215398524729445927252374023246548485546747062110573537558072306591220168648024635422530
|
10523697326938796602685426080424234154486610164595488737247030603880730375715192888754969287344059877722446160474670113255398434299691614654678844684012692
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.85272,
1.1153,
3.72383
],
[
5.26257,
6.64147,
2.45257
],
[
1.34562,
5.2575,
2.48256
],
[
6.66412,
2.60481,
2.51616
],
[
5.29414,
6.6099,
7.72705
],
[
1.48265,
5.1966,
7.68929
],
[
6.72502,
2.46778,
7.72289
],
[
2.69935,
1.26866,
12.66381
],
[
5.40224,
6.5018,
12.64044
],
[
1.41014,
5.2197,
12.60661
],
[
6.70192,
2.54029,
12.64021
],
[
2.6663,
1.30172,
17.79832
],
[
5.30728,
6.59676,
17.69042
],
[
1.34637,
5.32154,
17.66323
],
[
6.60008,
2.60406,
17.69683
],
[
7.88336,
7.90109,
0.03323
],
[
4.00295,
4.02068,
0.03323
],
[
0.05478,
7.79171,
5.13383
],
[
4.12991,
3.89565,
5.16743
],
[
0.06473,
7.88476,
10.08518
],
[
4.03686,
3.8857,
10.11878
],
[
0.03074,
-0.04315,
15.1756
],
[
4.01117,
3.93727,
15.1756
],
[
0.92484,
3.04317,
4.96327
],
[
6.72134,
5.18269,
4.63678
],
[
2.82537,
6.89574,
0.28773
],
[
5.02588,
1.12505,
0.32133
],
[
1.19382,
2.77419,
9.82045
],
[
6.91916,
4.98488,
9.87732
],
[
2.98427,
6.64064,
5.43141
],
[
5.28098,
0.96616,
5.46502
],
[
1.16869,
2.79933,
14.86221
],
[
6.89378,
5.01026,
14.86458
],
[
2.99052,
6.67848,
10.47379
],
[
5.24314,
0.95991,
10.5074
],
[
1.0965,
2.87152,
19.96868
],
[
6.84932,
5.05471,
19.79436
],
[
2.85919,
6.82122,
15.47278
],
[
5.1004,
1.09124,
15.50638
],
[
3.77288,
0.19514,
0.94693
],
[
7.86481,
4.03923,
4.10965
],
[
4.07492,
-0.10691,
5.8943
],
[
0.06576,
3.90225,
9.29181
],
[
4.03063,
7.87341,
11.05327
],
[
0.0573,
3.91071,
14.25809
],
[
3.98817,
7.91586,
16.06589
],
[
7.97754,
3.9265,
19.24423
],
[
0.85822,
3.10979,
1.36709
],
[
6.67433,
5.2297,
1.19079
],
[
2.94722,
6.66026,
3.79792
],
[
5.26136,
1.00321,
3.83153
],
[
0.68339,
3.28462,
6.51468
],
[
6.55514,
5.34889,
6.21001
],
[
3.08391,
6.46023,
8.9006
],
[
5.46139,
0.86652,
8.93421
],
[
1.22392,
2.74409,
11.45008
],
[
6.89808,
5.00596,
11.49434
],
[
2.82441,
6.81936,
13.86646
],
[
5.10226,
1.12602,
13.90006
],
[
1.18772,
2.78029,
16.47473
],
[
6.87453,
5.02951,
16.47121
],
[
2.94618,
6.80149,
18.8607
],
[
5.12013,
1.00425,
18.89431
],
[
0.61101,
1.55021,
4.32217
],
[
7.25834,
6.5216,
3.82482
],
[
1.34548,
7.03312,
0.96284
],
[
6.35388,
0.52225,
1.09269
],
[
4.8885,
2.60495,
0.99644
],
[
3.42818,
5.56774,
1.05909
],
[
5.38243,
4.6457,
3.82482
],
[
2.41781,
3.357,
4.32217
],
[
0.6006,
1.43827,
9.1076
],
[
7.3765,
6.35567,
9.1002
],
[
1.52624,
6.99623,
6.05582
],
[
6.59269,
0.48865,
6.30798
],
[
4.92539,
2.42419,
6.08943
],
[
3.46178,
5.32893,
6.27438
],
[
5.54836,
4.52754,
9.1002
],
[
2.52974,
3.36741,
9.1076
],
[
0.71641,
1.42633,
14.07944
],
[
7.34208,
6.38866,
14.09203
],
[
1.55316,
7.11842,
11.14995
],
[
6.56181,
0.47973,
11.39857
],
[
4.8032,
2.39727,
11.18356
],
[
3.47069,
5.3598,
11.36496
],
[
5.51538,
4.56196,
14.09203
],
[
2.54168,
3.2516,
14.07944
],
[
0.70129,
1.44564,
19.24687
],
[
7.3291,
6.41414,
18.98593
],
[
1.49397,
7.27752,
16.27293
],
[
6.4914,
0.65059,
16.26597
],
[
4.64409,
2.45646,
16.30654
],
[
3.29984,
5.43021,
16.23236
],
[
5.48989,
4.57493,
18.98593
],
[
2.52237,
3.26672,
19.24687
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__07_119"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1003070013828766392889630
|
10030700138287663928896302807487273575923355064094297877121502231296365443845907892928528476227907629993833769975421765731967054790018468592726288527343323
| 2025-04-16T17:11:24
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.010493
|
[
[
-0.080395,
0.080395,
-0.489704
],
[
0.019324,
-0.019324,
0.038484
],
[
-0.01976,
0.046673,
0.051279
],
[
-0.046673,
0.01976,
0.051279
],
[
-0.009102,
0.009102,
-0.045564
],
[
0.031255,
-0.044472,
-0.031485
],
[
0.044472,
-0.031255,
-0.031485
],
[
0.006607,
-0.006607,
0.009554
],
[
0.015224,
-0.015224,
-0.013041
],
[
0.009159,
-0.008659,
-0.00308
],
[
0.008659,
-0.009159,
-0.00308
],
[
-0.007343,
0.007343,
-0.003016
],
[
0.008767,
-0.008767,
0.006268
],
[
-0.000094,
0.000216,
0.010931
],
[
-0.000216,
0.000094,
0.010931
],
[
-0.016787,
0.012205,
0.018793
],
[
-0.012205,
0.016787,
0.018793
],
[
-0.041645,
0.00748,
0.000974
],
[
-0.00748,
0.041645,
0.000974
],
[
0.004432,
-0.020996,
-0.004229
],
[
0.020996,
-0.004432,
-0.004229
],
[
-0.008011,
0.002181,
0.012387
],
[
-0.002181,
0.008011,
0.012387
],
[
0.075725,
-0.075725,
-0.029429
],
[
0.060396,
-0.060396,
0.030378
],
[
-0.008877,
0.015385,
0.023594
],
[
-0.015385,
0.008877,
0.023594
],
[
0.008827,
-0.008827,
0.007527
],
[
0.004271,
-0.004271,
-0.019833
],
[
-0.06098,
0.120067,
-0.021803
],
[
-0.120067,
0.06098,
-0.021803
],
[
0.001722,
-0.001722,
0.006236
],
[
-0.007031,
0.007031,
0.006399
],
[
0.00658,
-0.017356,
-0.004919
],
[
0.017356,
-0.00658,
-0.004919
],
[
0.019051,
-0.019051,
0.011455
],
[
0.010989,
-0.010989,
0.02494
],
[
-0.008704,
0.002004,
0.013825
],
[
-0.002004,
0.008704,
0.013825
],
[
-0.034614,
0.034614,
0.007794
],
[
0.053093,
-0.053093,
0.022904
],
[
-0.161702,
0.161702,
0.061217
],
[
0.010919,
-0.010919,
-0.01792
],
[
0.004523,
-0.004523,
-0.011382
],
[
-0.002417,
0.002417,
0.005134
],
[
-0.010511,
0.010511,
0.015739
],
[
0.011133,
-0.011133,
0.039493
],
[
0.074641,
-0.074641,
0.022039
],
[
0.024917,
-0.024917,
0.028473
],
[
-0.047273,
0.114631,
-0.024225
],
[
-0.114631,
0.047273,
-0.024225
],
[
0.100892,
-0.100892,
-0.021217
],
[
0.052319,
-0.052319,
0.022671
],
[
0.008481,
-0.028809,
-0.006921
],
[
0.028809,
-0.008481,
-0.006921
],
[
-0.004258,
0.004258,
0.012754
],
[
0.012,
-0.012,
-0.01331
],
[
-0.009396,
0.002329,
0.014988
],
[
-0.002329,
0.009396,
0.014988
],
[
-0.009582,
0.009582,
0.008533
],
[
-0.000843,
0.000843,
0.008609
],
[
-0.022846,
-0.00434,
0.031738
],
[
0.00434,
0.022846,
0.031738
],
[
0.04983,
-0.061869,
-0.06244
],
[
0.043471,
-0.050555,
0.007146
],
[
-0.00749,
0.056613,
0.057985
],
[
-0.021779,
-0.003332,
0.034135
],
[
-0.056613,
0.00749,
0.057985
],
[
0.003332,
0.021779,
0.034135
],
[
0.050555,
-0.043471,
0.007146
],
[
0.061869,
-0.04983,
-0.06244
],
[
0.01596,
-0.01293,
0.018751
],
[
0.005439,
-0.005217,
-0.00777
],
[
-0.087908,
-0.072145,
0.00299
],
[
-0.110214,
-0.044219,
-0.077387
],
[
0.072145,
0.087908,
0.00299
],
[
0.044219,
0.110214,
-0.077387
],
[
0.005217,
-0.005439,
-0.00777
],
[
0.01293,
-0.01596,
0.018751
],
[
-0.000707,
0.004877,
0.012647
],
[
-0.004053,
-0.00109,
0.009684
],
[
0.013057,
-0.018886,
-0.004324
],
[
0.002543,
-0.01584,
0.004109
],
[
0.018886,
-0.013057,
-0.004324
],
[
0.01584,
-0.002543,
0.004109
],
[
0.00109,
0.004053,
0.009684
],
[
-0.004877,
0.000707,
0.012647
],
[
0.001266,
-0.010876,
-0.001831
],
[
0.007335,
-0.006553,
0.025981
],
[
-0.005087,
-0.000027,
0.014861
],
[
-0.010625,
-0.002381,
0.017522
],
[
0.000027,
0.005087,
0.014861
],
[
0.002381,
0.010625,
0.017522
],
[
0.006553,
-0.007335,
0.025981
],
[
0.010876,
-0.001266,
-0.001831
]
] |
[] | null | null | null | null | null | null | 0.502729
| 0.049395
| null |
CO_1329243032526316804719279
|
13292430325263168047192796754634409281093764754831909133075628190548449585631334679575261895435055869651245839166318258664089553215507408985305280849229101
|
5578179496135574714523214098548158433820206264354980707773506944955113809215508074523641499417246704271438839942635749111548822833535975299129766045316451
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.80422,
1.1638,
3.14016
],
[
5.29787,
6.60616,
2.50317
],
[
1.33971,
5.26897,
2.51669
],
[
6.65265,
2.61072,
2.55029
],
[
5.30238,
6.60165,
7.73849
],
[
1.4844,
5.17239,
7.64958
],
[
6.74923,
2.46603,
7.68319
],
[
2.69278,
1.27523,
12.65396
],
[
5.39515,
6.50888,
12.64821
],
[
1.39923,
5.22738,
12.6055
],
[
6.69424,
2.5512,
12.63911
],
[
2.66157,
1.30645,
17.79221
],
[
5.31201,
6.59202,
17.69157
],
[
1.34328,
5.31971,
17.66331
],
[
6.60191,
2.60715,
17.69691
],
[
7.88031,
7.91435,
0.0406
],
[
3.98968,
4.02372,
0.0406
],
[
0.09946,
7.82364,
5.13726
],
[
4.09798,
3.85097,
5.17087
],
[
0.05879,
7.89525,
10.09148
],
[
4.02637,
3.89164,
10.12509
],
[
0.02828,
-0.03551,
15.18283
],
[
4.00352,
3.93973,
15.18283
],
[
0.99793,
2.97008,
4.90117
],
[
6.76033,
5.1437,
4.69632
],
[
2.81197,
6.90369,
0.32423
],
[
5.01793,
1.13846,
0.35784
],
[
1.18881,
2.7792,
9.82061
],
[
6.92027,
4.98377,
9.89154
],
[
2.96969,
6.70027,
5.41616
],
[
5.22135,
0.98074,
5.44976
],
[
1.1641,
2.80391,
14.86172
],
[
6.88994,
5.0141,
14.87187
],
[
2.98839,
6.67624,
10.47046
],
[
5.24538,
0.96204,
10.50407
],
[
1.10177,
2.86624,
19.95977
],
[
6.84982,
5.05421,
19.80969
],
[
2.85774,
6.82321,
15.4827
],
[
5.09841,
1.09269,
15.51631
],
[
3.75144,
0.21657,
0.99428
],
[
7.89687,
4.00717,
4.12323
],
[
4.16029,
-0.19228,
5.95572
],
[
0.06224,
3.90577,
9.28006
],
[
4.03269,
7.87135,
11.04417
],
[
0.05205,
3.91596,
14.26158
],
[
3.98495,
7.91908,
16.07843
],
[
7.97663,
3.92741,
19.25911
],
[
0.90441,
3.06361,
1.36826
],
[
6.69611,
5.20793,
1.21093
],
[
2.90707,
6.76692,
3.78328
],
[
5.1547,
1.04336,
3.81689
],
[
0.77246,
3.19555,
6.46015
],
[
6.61946,
5.28457,
6.27672
],
[
3.08568,
6.43685,
8.89976
],
[
5.48477,
0.86475,
8.93336
],
[
1.21667,
2.75134,
11.45064
],
[
6.91118,
4.99286,
11.51055
],
[
2.82434,
6.81812,
13.87698
],
[
5.1035,
1.12609,
13.91058
],
[
1.18007,
2.78794,
16.4753
],
[
6.87515,
5.02889,
16.48078
],
[
2.92556,
6.82008,
18.90002
],
[
5.10154,
1.02486,
18.93362
],
[
0.66295,
1.5063,
4.19832
],
[
7.27704,
6.49359,
3.88432
],
[
1.35279,
7.09694,
1.03587
],
[
6.34392,
0.52709,
1.11824
],
[
4.82468,
2.59764,
1.06947
],
[
3.42334,
5.5777,
1.08463
],
[
5.41045,
4.62699,
3.88432
],
[
2.46171,
3.30506,
4.19832
],
[
0.60048,
1.44083,
9.11023
],
[
7.36597,
6.36303,
9.1264
],
[
1.52753,
7.02757,
6.10277
],
[
6.60849,
0.55436,
6.21728
],
[
4.89404,
2.4229,
6.13638
],
[
3.39607,
5.31313,
6.18368
],
[
5.541,
4.53806,
9.1264
],
[
2.52718,
3.36754,
9.11023
],
[
0.71324,
1.42987,
14.08151
],
[
7.33507,
6.39498,
14.10354
],
[
1.55513,
7.13002,
11.1492
],
[
6.55816,
0.48724,
11.40945
],
[
4.7916,
2.3953,
11.1828
],
[
3.46319,
5.36346,
11.37584
],
[
5.50905,
4.56896,
14.10354
],
[
2.53815,
3.25477,
14.08151
],
[
0.69422,
1.44896,
19.23036
],
[
7.32579,
6.4157,
19.00593
],
[
1.49232,
7.27956,
16.28338
],
[
6.48489,
0.64732,
16.28452
],
[
4.64206,
2.4581,
16.31698
],
[
3.30311,
5.43672,
16.25091
],
[
5.48834,
4.57825,
19.00593
],
[
2.51905,
3.27379,
19.23036
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__08_103"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1003093384781105458120990
|
10030933847811054581209907400260688777093378768983837521069664599054440102274409824956245277840328029763192119186101647850258172097950515262006490833317921
| 2025-04-16T17:49:49
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -712.053665
|
[
[
-0.028694,
-0.029862,
-0.013
],
[
0.011178,
0.008457,
-0.01591
],
[
-0.022604,
0.009591,
-0.00787
],
[
0.011349,
0.011433,
0.010617
],
[
-0.029862,
-0.028694,
-0.013
],
[
0.030418,
-0.014057,
-0.004028
],
[
-0.011741,
-0.011741,
0.001914
],
[
0.008457,
0.011178,
-0.01591
],
[
0.017786,
0.029143,
-0.00306
],
[
-0.014057,
0.030418,
-0.004028
],
[
-0.012358,
-0.012358,
-0.011015
],
[
0.029143,
0.017786,
-0.00306
],
[
0.011433,
0.011349,
0.010617
],
[
0.014152,
0.014152,
-0.007734
],
[
0.009591,
-0.022604,
-0.00787
],
[
-0.026563,
0.022286,
-0.03501
],
[
-0.015824,
0.00848,
-0.011129
],
[
-0.000048,
-0.004644,
0.011687
],
[
0.022286,
-0.026563,
-0.03501
],
[
0.00848,
-0.015824,
-0.011129
],
[
0.009257,
0.003844,
0.034616
],
[
0.003844,
0.009257,
0.034616
],
[
-0.004644,
-0.000048,
0.011687
],
[
0.006934,
-0.020028,
0.00593
],
[
-0.006187,
0.009483,
0.02039
],
[
0.000136,
0.000136,
-0.044858
],
[
0.009668,
-0.010982,
-0.010677
],
[
0.00912,
0.011636,
-0.002815
],
[
-0.020028,
0.006934,
0.00593
],
[
0.003394,
-0.019127,
-0.005819
],
[
-0.001446,
-0.001446,
-0.009842
],
[
0.009483,
-0.006187,
0.02039
],
[
0.011861,
0.027934,
0.021629
],
[
-0.019127,
0.003394,
-0.005819
],
[
-0.005524,
-0.005524,
-0.009951
],
[
0.027934,
0.011861,
0.021629
],
[
0.011636,
0.00912,
-0.002815
],
[
-0.009129,
-0.009129,
-0.005348
],
[
-0.010982,
0.009668,
-0.010677
],
[
0.01184,
-0.027267,
0.004776
],
[
0.005758,
0.005758,
0.003002
],
[
0.004417,
0.004417,
0.02881
],
[
-0.023384,
-0.016,
0.026254
],
[
0.007405,
0.007405,
-0.011501
],
[
-0.016,
-0.023384,
0.026254
],
[
-0.027267,
0.01184,
0.004776
],
[
-0.008941,
-0.008941,
0.022674
],
[
-0.004379,
0.016815,
0.005604
],
[
-0.01604,
-0.018444,
-0.014336
],
[
-0.003154,
-0.003154,
-0.01839
],
[
-0.009247,
-0.008219,
0.020918
],
[
-0.015165,
0.027343,
-0.027614
],
[
0.016815,
-0.004379,
0.005604
],
[
0.029614,
-0.010292,
0.007301
],
[
-0.016431,
-0.016431,
0.004684
],
[
-0.018444,
-0.01604,
-0.014336
],
[
0.000939,
-0.008884,
0.017375
],
[
-0.010292,
0.029614,
0.007301
],
[
0.015697,
0.015697,
0.002363
],
[
-0.008884,
0.000939,
0.017375
],
[
0.027343,
-0.015165,
-0.027614
],
[
-0.00171,
-0.00171,
-0.00064
],
[
-0.008219,
-0.009247,
0.020918
],
[
-0.044856,
-0.024015,
0.008055
],
[
-0.020587,
0.008187,
-0.019449
],
[
-0.010283,
-0.002379,
-0.019568
],
[
-0.006308,
-0.000867,
0.008854
],
[
-0.002929,
0.015553,
0.022594
],
[
-0.002379,
-0.010283,
-0.019568
],
[
-0.001233,
-0.015258,
-0.018775
],
[
0.02666,
-0.002937,
0.008579
],
[
-0.001995,
0.009676,
-0.003412
],
[
-0.002937,
0.02666,
0.008579
],
[
-0.035768,
-0.027023,
-0.015561
],
[
0.009518,
-0.008042,
-0.001336
],
[
-0.008042,
0.009518,
-0.001336
],
[
0.032885,
-0.011598,
0.006992
],
[
-0.024015,
-0.044856,
0.008055
],
[
0.042777,
0.017111,
-0.006997
],
[
-0.015258,
-0.001233,
-0.018775
],
[
0.014879,
0.005152,
0.005492
],
[
-0.011598,
0.032885,
0.006992
],
[
0.036688,
0.015453,
-0.006412
],
[
0.015453,
0.036688,
-0.006412
],
[
-0.027023,
-0.035768,
-0.015561
],
[
-0.005664,
0.001832,
0.008178
],
[
0.008187,
-0.020587,
-0.019449
],
[
0.001832,
-0.005664,
0.008178
],
[
0.017111,
0.042777,
-0.006997
],
[
0.007278,
0.007101,
0.014854
],
[
0.015553,
-0.002929,
0.022594
],
[
-0.000867,
-0.006308,
0.008854
],
[
0.007101,
0.007278,
0.014854
],
[
0.009676,
-0.001995,
-0.003412
],
[
0.005152,
0.014879,
0.005492
]
] |
[
[
-0.0000748981095105991,
0.00023093583765768056,
-0.00008738112776236562
],
[
0.00023093583765768056,
-0.0000748981095105991,
-0.00008738112776236562
],
[
-0.00008738112776236562,
-0.00008738112776236562,
-0.000530528275700077
]
] | false
| null | null | null | null | null | 0.051514
| 0.026135
| null |
CO_7028899069281623717427315
|
7028899069281623717427315756181766242621684302328056508260122426528235592502155375693202429732488192669874858732864035698723138064530012124088550254753637
|
6223684416227258398742969013239284882915641828561829769227324239359321443011204356898059339536020175533948120637281387688200494109162109450891135613021032
|
[
[
15.946457208,
0.05329023,
0.009622216
],
[
0.05329023,
15.946457208,
0.009622216
],
[
0.00300888,
0.00300888,
4.979360017
]
] |
[
[
2.4939,
1.3068,
2.44868
],
[
5.22707,
6.58118,
2.56946
],
[
6.56422,
2.69871,
2.48487
],
[
10.68991,
1.40844,
2.53778
],
[
13.27997,
6.52048,
2.4583
],
[
9.28584,
5.33754,
2.43767
],
[
14.73324,
2.81337,
2.3552
],
[
2.60789,
9.20036,
2.56946
],
[
5.40746,
14.6945,
2.54702
],
[
1.36424,
13.25913,
2.43767
],
[
6.72162,
10.69491,
2.51142
],
[
10.72121,
9.38075,
2.54702
],
[
13.3816,
14.71649,
2.5474
],
[
9.36282,
13.33611,
2.50031
],
[
14.67187,
10.5908,
2.49449
],
[
0.00039,
0.03908,
0.00117
],
[
3.85646,
4.02922,
0.01075
],
[
7.97216,
0.05391,
0.01268
],
[
12.01224,
4.02697,
0.01079
],
[
0.05593,
7.82975,
0.01075
],
[
4.01938,
11.95685,
-0.05099
],
[
7.98356,
7.99268,
-0.05099
],
[
12.02707,
11.99875,
0.02231
],
[
1.04192,
2.81727,
4.63064
],
[
6.84641,
5.05891,
4.69743
],
[
3.06715,
7.04045,
0.29956
],
[
5.09214,
1.13119,
0.31362
],
[
9.13422,
2.91989,
4.6739
],
[
14.79044,
5.0685,
4.64027
],
[
10.85638,
6.89986,
0.30395
],
[
13.02759,
1.10771,
0.30649
],
[
1.08562,
10.8197,
4.69743
],
[
6.92688,
13.13125,
4.70396
],
[
2.92656,
14.82967,
0.30395
],
[
5.25664,
9.22994,
0.38807
],
[
9.15796,
10.90018,
4.70396
],
[
14.89306,
13.1608,
4.68352
],
[
10.86918,
14.84247,
0.34445
],
[
13.10436,
9.11872,
0.32324
],
[
3.95488,
0.02629,
0.90245
],
[
0.08542,
4.05872,
4.09457
],
[
11.92189,
0.00201,
0.94674
],
[
7.99801,
3.99803,
4.06044
],
[
4.16381,
8.1371,
1.01718
],
[
0.02474,
11.9713,
4.06044
],
[
11.99945,
7.98146,
0.91207
],
[
8.01431,
11.9876,
4.10556
],
[
0.96667,
2.59472,
1.23583
],
[
6.90418,
5.04589,
1.3243
],
[
3.19754,
7.17084,
3.68664
],
[
5.17339,
1.07134,
3.6909
],
[
9.14229,
2.91462,
1.29993
],
[
14.56789,
4.99325,
1.24545
],
[
10.86,
6.89284,
3.67682
],
[
12.98024,
1.06036,
3.68355
],
[
1.0726,
10.87748,
1.3243
],
[
6.94751,
13.14788,
1.32754
],
[
2.91955,
14.83329,
3.67682
],
[
5.30839,
9.28168,
3.76797
],
[
9.17459,
10.9208,
1.32754
],
[
14.88778,
13.16888,
1.30955
],
[
10.86604,
14.83933,
3.72064
],
[
13.04451,
9.19997,
3.70053
],
[
0.44415,
1.50451,
3.77868
],
[
7.25903,
6.4758,
3.95868
],
[
1.68386,
7.6075,
0.96861
],
[
6.46735,
0.65136,
1.10692
],
[
4.67226,
2.53036,
1.05641
],
[
3.6342,
5.65715,
0.96861
],
[
5.48837,
4.54423,
3.92359
],
[
2.56024,
2.98292,
4.03874
],
[
8.72586,
1.50903,
3.9313
],
[
14.95609,
6.58682,
4.04836
],
[
9.47356,
7.35141,
1.06922
],
[
14.41052,
0.65291,
1.06993
],
[
12.57279,
2.49065,
1.06993
],
[
11.26925,
5.49295,
1.06166
],
[
13.47767,
4.47074,
3.7883
],
[
10.49555,
3.41915,
3.89219
],
[
0.57094,
9.46166,
3.92359
],
[
7.40943,
14.49766,
3.91647
],
[
1.51966,
15.24255,
1.06166
],
[
6.66095,
8.78706,
1.13159
],
[
4.81376,
10.63424,
1.13159
],
[
3.37812,
13.44685,
1.06922
],
[
5.5249,
12.72895,
3.94321
],
[
2.50251,
11.23232,
3.95868
],
[
8.75566,
9.49819,
3.94321
],
[
15.39231,
14.52213,
3.90181
],
[
9.48308,
15.29304,
1.11055
],
[
14.50353,
8.69884,
1.06603
],
[
12.62453,
10.49393,
1.11654
],
[
11.31975,
13.45637,
1.11055
],
[
13.48219,
12.75244,
3.94092
],
[
10.52437,
11.38272,
3.91647
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__f2_53"
] | null |
data/MD/9928/MD_2280081471244278074029928.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =accurate #cutoff + wrap around errors.\nIBRION=2 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#IMAGES= 3 \n#SPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2280081471244278074029928391477231552412149014930367032370980526866376924099435924920737243157013480949417387511523229507452549172216111280654541540554049", "id": "MD_2280081471244278074029928"}
|
PO_1003179889225576251231979
|
10031798892255762512319795195910263724033784179517488667149119598276587229385482969433324157000736461194886815195422816790261600128691189009643723071756743
| 2025-04-16T15:42:57
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -707.567853
|
[
[
0.066655,
-0.066655,
-0.377321
],
[
0.007484,
-0.007484,
-0.002545
],
[
-0.008244,
0.006275,
0.009884
],
[
-0.006275,
0.008244,
0.009884
],
[
0.00165,
-0.00165,
0.000579
],
[
0.002772,
-0.005932,
0.001431
],
[
0.005932,
-0.002772,
0.001431
],
[
0.00524,
-0.00524,
0.013443
],
[
0.006587,
-0.006587,
-0.000902
],
[
0.00471,
-0.009636,
0.00451
],
[
0.009636,
-0.00471,
0.00451
],
[
-0.007,
0.007,
0.000831
],
[
-0.004748,
0.004748,
-0.005114
],
[
-0.005559,
0.005977,
-0.003463
],
[
-0.005977,
0.005559,
-0.003463
],
[
-0.009707,
0.004753,
0.002841
],
[
-0.004753,
0.009707,
0.002841
],
[
0.012971,
-0.008997,
0.017254
],
[
0.008997,
-0.012971,
0.017254
],
[
0.005261,
-0.008187,
0.00255
],
[
0.008187,
-0.005261,
0.00255
],
[
-0.008536,
0.001264,
0.000965
],
[
-0.001264,
0.008536,
0.000965
],
[
0.013593,
-0.013593,
0.029698
],
[
-0.001096,
0.001096,
-0.005289
],
[
-0.010902,
0.004896,
0.004215
],
[
-0.004896,
0.010902,
0.004215
],
[
0.002542,
-0.002542,
0.012044
],
[
0.015864,
-0.015864,
0.005723
],
[
-0.000519,
0.002849,
0.026325
],
[
-0.002849,
0.000519,
0.026325
],
[
-0.000589,
0.000589,
0.002754
],
[
-0.001936,
0.001936,
0.000248
],
[
0.011904,
0.002087,
0.0022
],
[
-0.002087,
-0.011904,
0.0022
],
[
-0.001874,
0.001874,
-0.000364
],
[
-0.008435,
0.008435,
-0.006448
],
[
-0.006931,
0.006317,
-0.003552
],
[
-0.006317,
0.006931,
-0.003552
],
[
-0.017145,
0.017145,
0.006866
],
[
0.005717,
-0.005717,
0.008457
],
[
0.001182,
-0.001182,
0.021456
],
[
0.008137,
-0.008137,
0.009443
],
[
-0.000187,
0.000187,
0.0018
],
[
-0.000953,
0.000953,
0.002159
],
[
-0.010612,
0.010612,
0.001536
],
[
-0.004465,
0.004465,
0.001141
],
[
-0.004256,
0.004256,
0.005848
],
[
-0.003602,
0.003602,
-0.000864
],
[
0.003684,
0.048625,
0.013217
],
[
-0.048625,
-0.003684,
0.013217
],
[
-0.029751,
0.029751,
0.016517
],
[
-0.013678,
0.013678,
-0.008786
],
[
0.013126,
-0.012836,
0.002352
],
[
0.012836,
-0.013126,
0.002352
],
[
0.00632,
-0.00632,
0.009172
],
[
0.004048,
-0.004048,
0.000294
],
[
-0.006292,
0.004586,
0.003213
],
[
-0.004586,
0.006292,
0.003213
],
[
-0.003841,
0.003841,
0.004117
],
[
-0.001419,
0.001419,
0.00057
],
[
-0.006133,
0.007779,
0.00377
],
[
-0.007779,
0.006133,
0.00377
],
[
0.001286,
0.003129,
0.002832
],
[
0.0066,
-0.005261,
-0.003927
],
[
-0.006377,
0.005093,
0.00486
],
[
-0.013899,
0.000587,
0.004408
],
[
-0.005093,
0.006377,
0.00486
],
[
-0.000587,
0.013899,
0.004408
],
[
0.005261,
-0.0066,
-0.003927
],
[
-0.003129,
-0.001286,
0.002832
],
[
0.005033,
-0.012256,
0.010432
],
[
0.009226,
-0.007783,
-0.005917
],
[
-0.004661,
-0.019859,
0.007183
],
[
0.008178,
-0.001129,
0.000426
],
[
0.019859,
0.004661,
0.007183
],
[
0.001129,
-0.008178,
0.000426
],
[
0.007783,
-0.009226,
-0.005917
],
[
0.012256,
-0.005033,
0.010432
],
[
-0.003405,
0.000872,
0.006432
],
[
0.000165,
0.001233,
0.001962
],
[
-0.001555,
-0.013567,
-0.003455
],
[
0.006335,
-0.01437,
0.005765
],
[
0.013567,
0.001555,
-0.003455
],
[
0.01437,
-0.006335,
0.005765
],
[
-0.001233,
-0.000165,
0.001962
],
[
-0.000872,
0.003405,
0.006432
],
[
-0.004552,
0.008634,
0.004279
],
[
-0.006958,
0.001663,
-0.001825
],
[
-0.008796,
0.001294,
0.00221
],
[
-0.006884,
0.002677,
0.003093
],
[
-0.001294,
0.008796,
0.00221
],
[
-0.002677,
0.006884,
0.003093
],
[
-0.001663,
0.006958,
-0.001825
],
[
-0.008634,
0.004552,
0.004279
]
] |
[] | null | null | null | null | null | null | 0.388918
| 0.0167
| null |
CO_1152777499448590648054710
|
1152777499448590648054710506398543496696857002208615261098576072137826091060328950450660619074082253368104643755577433248962851592134657107155601923144312
|
6993827443152896689927047764992383249071522563469816133431995799243765160585809035444798234986212000864718565771907867532199885661418299187267228623651552
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.71243,
1.25558,
4.98291
],
[
5.18554,
6.71849,
2.4707
],
[
1.37903,
5.25629,
2.45328
],
[
6.66533,
2.57139,
2.48689
],
[
5.31809,
6.58595,
7.74269
],
[
1.49084,
5.19078,
7.68391
],
[
6.73084,
2.45959,
7.71752
],
[
2.70178,
1.26623,
12.66685
],
[
5.40287,
6.50116,
12.64332
],
[
1.41118,
5.22374,
12.61228
],
[
6.69788,
2.53925,
12.64589
],
[
2.66731,
1.3007,
17.80767
],
[
5.29972,
6.60432,
17.70031
],
[
1.34129,
5.32644,
17.67066
],
[
6.59518,
2.60914,
17.70427
],
[
7.88251,
7.90682,
0.03808
],
[
3.99722,
4.02153,
0.03808
],
[
0.07185,
7.81451,
5.04618
],
[
4.10711,
3.87858,
5.07979
],
[
0.06822,
7.88638,
10.085
],
[
4.03524,
3.88221,
10.1186
],
[
0.02829,
-0.03918,
15.1774
],
[
4.00719,
3.93972,
15.1774
],
[
0.84346,
3.12456,
4.87454
],
[
6.6881,
5.21593,
4.62695
],
[
2.8208,
6.90243,
0.25926
],
[
5.01919,
1.12962,
0.29287
],
[
1.20128,
2.76674,
9.80704
],
[
6.92791,
4.97612,
9.87468
],
[
3.05354,
6.5277,
5.38183
],
[
5.39392,
0.89689,
5.41543
],
[
1.16727,
2.80074,
14.85955
],
[
6.89191,
5.01213,
14.86514
],
[
2.99196,
6.67555,
10.47015
],
[
5.24607,
0.95847,
10.50376
],
[
1.08592,
2.8821,
19.96371
],
[
6.83898,
5.06505,
19.80192
],
[
2.858,
6.82327,
15.46966
],
[
5.09835,
1.09243,
15.50326
],
[
3.7966,
0.17141,
0.87819
],
[
7.80914,
4.09489,
4.04831
],
[
4.27401,
-0.306,
5.85307
],
[
0.07236,
3.89565,
9.27295
],
[
4.03478,
7.86926,
11.04547
],
[
0.05525,
3.91276,
14.25415
],
[
3.98668,
7.91736,
16.06104
],
[
7.9663,
3.93773,
19.23255
],
[
0.82834,
3.13967,
1.34945
],
[
6.647,
5.25703,
1.19296
],
[
2.98301,
6.52955,
3.7753
],
[
5.39207,
0.96742,
3.8089
],
[
0.72181,
3.2462,
6.46196
],
[
6.59136,
5.31268,
6.21666
],
[
3.08414,
6.45673,
8.89511
],
[
5.46489,
0.86629,
8.92871
],
[
1.23242,
2.7356,
11.4343
],
[
6.90934,
4.9947,
11.49056
],
[
2.82551,
6.82155,
13.86169
],
[
5.10007,
1.12492,
13.89529
],
[
1.18884,
2.77917,
16.4696
],
[
6.87168,
5.03235,
16.46959
],
[
2.92983,
6.80101,
18.82925
],
[
5.12061,
1.0206,
18.86286
],
[
0.53243,
1.61596,
4.28562
],
[
7.23443,
6.54643,
3.8273
],
[
1.33602,
7.02537,
0.92385
],
[
6.35681,
0.53914,
1.06287
],
[
4.89625,
2.61441,
0.95745
],
[
3.41129,
5.56481,
1.02927
],
[
5.3576,
4.66961,
3.8273
],
[
2.35205,
3.43558,
4.28562
],
[
0.60808,
1.43367,
9.08592
],
[
7.38441,
6.34895,
9.09873
],
[
1.67294,
7.17552,
6.00339
],
[
6.68759,
0.54689,
6.33114
],
[
4.7461,
2.27749,
6.037
],
[
3.40354,
5.23403,
6.29754
],
[
5.55508,
4.51962,
9.09873
],
[
2.53434,
3.35993,
9.08592
],
[
0.71342,
1.42831,
14.0734
],
[
7.34045,
6.39108,
14.09035
],
[
1.55605,
7.11765,
11.14545
],
[
6.56444,
0.48,
11.39427
],
[
4.80397,
2.39438,
11.17906
],
[
3.47043,
5.35718,
11.36067
],
[
5.51296,
4.56359,
14.09035
],
[
2.53971,
3.25459,
14.0734
],
[
0.69314,
1.45139,
19.24008
],
[
7.32117,
6.42505,
18.98565
],
[
1.48983,
7.27895,
16.26263
],
[
6.49135,
0.65449,
16.25824
],
[
4.64267,
2.4606,
16.29624
],
[
3.29594,
5.43027,
16.22463
],
[
5.47898,
4.58287,
18.98565
],
[
2.51662,
3.27488,
19.24008
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__05_125"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1003143168202652194679342
|
10031431682026521946793429682491435861404656306816482311256131673917025687263031121508402984110219848725835018431735113082208904239904216414617322754718289
| 2025-04-16T15:43:44
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -711.890204
|
[
[
-0.361235,
0.361235,
-0.042558
],
[
-0.006651,
-0.006013,
0.014804
],
[
-0.001823,
0.020363,
0.003043
],
[
-0.07238,
-0.045202,
0.058717
],
[
-0.023702,
-0.006688,
-0.003158
],
[
0.012195,
-0.012195,
-0.013999
],
[
0.01552,
-0.022309,
-0.018203
],
[
-0.020363,
0.001823,
0.003043
],
[
0.006688,
0.023702,
-0.003158
],
[
0.045202,
0.07238,
0.058717
],
[
-0.007484,
-0.001891,
-0.009614
],
[
0.015104,
-0.015104,
-0.007401
],
[
0.006013,
0.006651,
0.014804
],
[
0.001891,
0.007484,
-0.009614
],
[
0.022309,
-0.01552,
-0.018203
],
[
0.014153,
-0.020408,
0.007562
],
[
0.020408,
-0.014153,
0.007562
],
[
-0.050875,
-0.008777,
-0.022826
],
[
0.016542,
0.000132,
-0.007766
],
[
-0.000132,
-0.016542,
-0.007766
],
[
0.008777,
0.050875,
-0.022826
],
[
-0.007422,
-0.00271,
0.017613
],
[
0.00271,
0.007422,
0.017613
],
[
0.038959,
-0.038959,
-0.021523
],
[
0.000306,
-0.015565,
0.010455
],
[
-0.023135,
0.002065,
0.020314
],
[
-0.078402,
-0.022012,
0.03301
],
[
0.028076,
0.019484,
-0.011527
],
[
0.015896,
-0.015896,
-0.06082
],
[
0.026247,
-0.036098,
0.007286
],
[
-0.002065,
0.023135,
0.020314
],
[
-0.019484,
-0.028076,
-0.011527
],
[
0.027736,
-0.027736,
-0.003194
],
[
0.022012,
0.078402,
0.03301
],
[
-0.024748,
0.004722,
-0.019663
],
[
0.020807,
-0.020807,
0.002352
],
[
0.015565,
-0.000306,
0.010455
],
[
-0.004722,
0.024748,
-0.019663
],
[
0.036098,
-0.026247,
0.007286
],
[
0.022074,
-0.022074,
0.173522
],
[
0.041478,
-0.041478,
0.001497
],
[
0.02907,
-0.01034,
0.000223
],
[
0.02234,
0.037036,
0.004957
],
[
0.01034,
-0.02907,
0.000223
],
[
-0.037036,
-0.02234,
0.004957
],
[
-0.013437,
0.013437,
-0.011869
],
[
0.039073,
-0.039073,
-0.017285
],
[
0.058053,
-0.058053,
0.009152
],
[
-0.006938,
-0.010931,
0.014792
],
[
0.002702,
-0.039196,
-0.026979
],
[
-0.190447,
0.012937,
0.01904
],
[
0.022508,
0.010207,
0.00436
],
[
0.026973,
-0.026973,
0.016343
],
[
0.010097,
-0.010587,
-0.020643
],
[
0.039196,
-0.002702,
-0.026979
],
[
-0.010207,
-0.022508,
0.00436
],
[
0.034663,
-0.034663,
-0.011315
],
[
-0.012937,
0.190447,
0.01904
],
[
-0.023159,
-0.015087,
0.018636
],
[
0.02401,
-0.02401,
-0.019801
],
[
0.010931,
0.006938,
0.014792
],
[
0.015087,
0.023159,
0.018636
],
[
0.010587,
-0.010097,
-0.020643
],
[
0.084601,
-0.04115,
-0.027328
],
[
-0.050015,
0.029429,
0.020351
],
[
0.01501,
-0.02905,
-0.012017
],
[
0.001359,
0.106493,
-0.088732
],
[
-0.109113,
-0.013936,
0.049683
],
[
-0.003289,
-0.047498,
0.002992
],
[
0.029037,
-0.01747,
0.009387
],
[
0.04115,
-0.084601,
-0.027328
],
[
-0.02457,
0.01287,
-0.01361
],
[
0.032515,
-0.0283,
-0.019283
],
[
-0.017011,
-0.013603,
-0.006836
],
[
0.047498,
0.003289,
0.002992
],
[
0.02905,
-0.01501,
-0.012017
],
[
0.030091,
0.028414,
-0.015399
],
[
0.0283,
-0.032515,
-0.019283
],
[
0.006819,
-0.029035,
0.011655
],
[
0.029035,
-0.006819,
0.011655
],
[
0.056583,
0.00573,
0.023177
],
[
0.013936,
0.109113,
0.049683
],
[
-0.007476,
0.012427,
-0.001673
],
[
-0.018791,
-0.039744,
-0.016962
],
[
-0.106493,
-0.001359,
-0.088732
],
[
-0.00573,
-0.056583,
0.023177
],
[
-0.01287,
0.02457,
-0.01361
],
[
0.037991,
-0.032223,
-0.006387
],
[
0.01747,
-0.029037,
0.009387
],
[
0.039744,
0.018791,
-0.016962
],
[
-0.028414,
-0.030091,
-0.015399
],
[
0.013603,
0.017011,
-0.006836
],
[
-0.012427,
0.007476,
-0.001673
],
[
-0.029429,
0.050015,
0.020351
],
[
0.032223,
-0.037991,
-0.006387
]
] |
[] | null | null | null | null | null | null | 0.512633
| 0.05318
| null |
CO_1270222283298196735118258
|
1270222283298196735118258069385845601876884721494860553809179328448004106669684055274521251674735433956406467531030576853928833372361564905478587341922203
|
9405437988367892820641371834426336796655421785456352070758660391071159078788796046272927024345148584599987373834692094073262004077193017884926847642558772
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.0496,
0.92267,
2.73044
],
[
5.24032,
6.54261,
2.55885
],
[
1.38747,
5.20819,
2.41922
],
[
6.61428,
2.64618,
2.51239
],
[
10.54694,
1.20806,
2.53147
],
[
13.28048,
6.58085,
2.44918
],
[
9.36485,
5.21187,
2.41931
],
[
14.70949,
2.52845,
2.42739
],
[
2.70787,
9.37074,
2.5233
],
[
1.26975,
13.3034,
2.50422
],
[
6.55443,
10.70678,
2.43861
],
[
10.63579,
9.22555,
2.48333
],
[
13.31873,
14.62102,
2.55885
],
[
9.15456,
13.3069,
2.43861
],
[
14.64946,
10.49649,
2.41931
],
[
0.12156,
-0.00924,
0.0433
],
[
3.98151,
3.85071,
0.0433
],
[
7.8491,
15.86403,
-0.03088
],
[
11.99353,
3.88782,
4.98181
],
[
0.0281,
7.92415,
4.97364
],
[
3.99731,
12.01224,
-0.03088
],
[
7.93123,
7.94077,
0.04303
],
[
11.92056,
11.93011,
0.04303
],
[
1.03768,
2.93459,
4.6595
],
[
6.84609,
5.04859,
4.6977
],
[
2.91855,
6.7859,
0.30421
],
[
5.15532,
1.07064,
0.36644
],
[
9.09732,
2.83596,
4.67867
],
[
14.77151,
5.08983,
4.60133
],
[
10.84062,
6.78561,
0.25544
],
[
13.13178,
0.99737,
0.31238
],
[
1.07996,
10.82036,
4.6705
],
[
6.98674,
12.8746,
4.70907
],
[
2.84528,
14.76236,
0.35826
],
[
5.02879,
9.0992,
0.3073
],
[
9.17819,
10.68315,
4.62958
],
[
14.81275,
13.01525,
4.6977
],
[
10.76213,
14.83254,
0.3073
],
[
13.07572,
9.02072,
0.25544
],
[
4.07149,
15.78984,
0.81763
],
[
15.88035,
3.98099,
3.9905
],
[
11.9355,
15.87703,
0.93339
],
[
8.022,
3.99957,
4.08265
],
[
3.98431,
7.92584,
0.93339
],
[
15.86176,
11.83933,
4.08265
],
[
11.92124,
7.94009,
0.84962
],
[
8.0867,
11.77464,
4.00204
],
[
0.92428,
3.04799,
1.27488
],
[
6.84976,
5.03064,
1.32336
],
[
2.94442,
6.77598,
3.68118
],
[
5.158,
1.26367,
3.75778
],
[
9.13759,
2.8864,
1.30174
],
[
14.73831,
5.12302,
1.21893
],
[
10.85335,
6.77265,
3.63379
],
[
13.1417,
0.9715,
3.68936
],
[
1.02952,
10.78009,
1.29357
],
[
7.1068,
12.75454,
1.31829
],
[
2.65225,
14.75968,
3.74961
],
[
4.99042,
9.08031,
3.68312
],
[
9.2194,
10.64194,
1.24778
],
[
14.8307,
13.01158,
1.32336
],
[
10.78102,
14.87091,
3.68312
],
[
13.08869,
9.00798,
3.63379
],
[
0.58998,
1.53127,
3.93356
],
[
7.19231,
6.46975,
3.95232
],
[
1.4957,
7.17668,
1.02934
],
[
6.6237,
0.8571,
1.04822
],
[
4.5398,
2.38196,
1.19575
],
[
3.42114,
5.42416,
1.09113
],
[
5.47546,
4.53313,
3.93994
],
[
2.441,
3.38229,
3.93356
],
[
8.61303,
1.46006,
3.92236
],
[
15.22443,
6.47745,
3.83688
],
[
9.43735,
7.16778,
1.02302
],
[
14.49352,
0.49478,
1.09931
],
[
12.741,
2.42022,
1.03751
],
[
11.33227,
5.41651,
1.03596
],
[
13.38389,
4.63691,
3.83688
],
[
10.49555,
3.2405,
3.89617
],
[
0.67543,
9.42213,
3.888
],
[
7.55308,
14.24588,
4.01774
],
[
1.53396,
15.37788,
1.18758
],
[
6.45556,
8.72312,
1.03133
],
[
4.48983,
10.44153,
1.10044
],
[
3.05883,
13.29398,
1.04004
],
[
5.61546,
12.30825,
4.01774
],
[
2.45586,
11.30465,
3.91419
],
[
8.73996,
9.28004,
3.87957
],
[
15.32821,
14.38588,
3.93994
],
[
9.41981,
15.37151,
1.10044
],
[
14.44482,
8.52906,
1.03596
],
[
12.69356,
10.42399,
1.02302
],
[
11.13822,
13.40578,
1.03133
],
[
13.39159,
12.66903,
3.95232
],
[
10.58129,
11.12138,
3.87957
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__05_21"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_1003146309926805055625593
|
10031463099268050556255932810489739125260447253073707102900917615774934163699664721277289746320229640112627477388293219829521000103656417922243774911992519
| 2025-04-16T16:06:08
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -927.693668
|
[
[
-0.002857,
-0.00217,
-0.001448
],
[
0.017133,
-0.017589,
-0.002891
],
[
0.001194,
-0.008902,
0.001673
],
[
0.005081,
-0.001803,
0.000389
],
[
0.281201,
0.163287,
-0.003803
],
[
-0.002029,
0.005388,
0.001988
],
[
-0.005457,
0.005474,
0.000332
],
[
-0.000573,
-0.000573,
-0.007506
],
[
-0.001363,
0.003356,
0.002363
],
[
-0.006864,
0.001805,
0.004231
],
[
-0.003217,
0.000748,
-0.002366
],
[
-0.009211,
-0.009948,
0.004526
],
[
-0.000783,
-0.002731,
-0.006548
],
[
-0.000579,
0.001019,
-0.001386
],
[
0.002205,
-0.002027,
0.000081
],
[
-0.003627,
0.000446,
-0.007391
],
[
-0.008442,
-0.009018,
-0.006663
],
[
-0.002193,
-0.000623,
-0.001853
],
[
-0.000913,
-0.000662,
0.002619
],
[
0.004887,
-0.002632,
0.006318
],
[
-0.001453,
0.003262,
-0.000264
],
[
0.001691,
-0.000642,
0.004531
],
[
0.002423,
0.003091,
-0.000032
],
[
-0.005057,
-0.006144,
0.012908
],
[
-0.003882,
-0.000258,
-0.008277
],
[
-0.001192,
-0.000339,
-0.000102
],
[
-0.002763,
0.000728,
-0.003523
],
[
-0.002677,
0.002637,
-0.005573
],
[
-0.001238,
0.001199,
0.006666
],
[
-0.000303,
-0.004943,
0.006953
],
[
-0.001007,
-0.004067,
0.006425
],
[
-0.001641,
0.00002,
-0.008548
],
[
-0.00569,
-0.006357,
0.019402
],
[
-0.004425,
-0.001061,
0.000943
],
[
-0.000882,
-0.002335,
0.002947
],
[
-0.007064,
-0.000115,
0.004578
],
[
-0.002541,
0.002488,
-0.026096
],
[
-0.001219,
-0.003121,
-0.000588
],
[
-0.000788,
-0.000282,
0.001704
],
[
0.018025,
0.006522,
0.009926
],
[
-0.028816,
0.002044,
-0.010929
],
[
-0.004667,
0.006909,
0.009587
],
[
-0.00142,
-0.000396,
-0.004249
],
[
-0.018458,
0.003012,
0.014105
],
[
-0.005809,
-0.002899,
0.003307
],
[
0.000925,
-0.005161,
0.001923
],
[
0.001475,
-0.002062,
0.000915
],
[
-0.011507,
0.006305,
0.004928
],
[
0.006569,
-0.014181,
0.007051
],
[
-0.002721,
-0.001575,
-0.003828
],
[
-0.000148,
-0.006227,
0.001335
],
[
0.00526,
-0.003979,
-0.00504
],
[
0.0108,
0.023941,
-0.008524
],
[
0.000252,
-0.00072,
0.00631
],
[
0.002577,
-0.006939,
-0.001517
],
[
-0.027129,
-0.003596,
0.023537
],
[
-0.007964,
0.002187,
-0.008329
],
[
-0.00843,
0.00064,
0.00056
],
[
-0.006996,
-0.004235,
-0.001162
],
[
0.000914,
-0.001151,
-0.006834
],
[
0.001555,
-0.001544,
0.001718
],
[
-0.002403,
-0.004028,
0.010146
],
[
-0.00881,
0.000461,
-0.000809
],
[
-0.000075,
0.00102,
0.006015
],
[
-0.001592,
0.003243,
-0.010315
],
[
0.004485,
-0.00016,
0.000403
],
[
-0.002648,
-0.000163,
-0.005488
],
[
-0.014351,
0.005578,
-0.017562
],
[
-0.007634,
-0.004073,
0.002786
],
[
0.000719,
-0.000936,
0.004729
],
[
-0.000564,
-0.002371,
0.004413
],
[
0.000579,
-0.000583,
-0.007303
],
[
0.002744,
-0.016226,
-0.003295
],
[
-0.001057,
-0.001832,
0.005392
],
[
0.010232,
-0.008762,
-0.005883
],
[
-0.002268,
-0.003476,
0.002352
],
[
0.020557,
0.006948,
-0.021131
],
[
-0.004255,
-0.00485,
-0.003889
],
[
-0.001741,
0.001841,
0.002867
],
[
-0.005916,
-0.000485,
-0.00547
],
[
-0.011784,
-0.007846,
0.024011
],
[
-0.006908,
0.000161,
-0.000218
],
[
-0.00578,
-0.006179,
0.005628
],
[
0.000732,
0.001489,
0.001805
],
[
0.005436,
0.000838,
-0.023907
],
[
0.001369,
-0.005051,
0.000504
],
[
-0.00119,
0.000383,
-0.000715
],
[
-0.012838,
0.003854,
-0.011161
],
[
-0.007278,
0.012533,
0.016444
],
[
-0.006719,
0.001592,
0.001354
],
[
-0.003022,
0.010208,
0.000044
],
[
-0.000886,
-0.001379,
-0.003022
],
[
-0.005395,
0.01005,
-0.03794
],
[
-0.000045,
-0.004255,
0.001653
],
[
-0.000007,
-0.002659,
0.001049
],
[
-0.005819,
-0.034952,
0.026527
],
[
-0.003772,
-0.002374,
-0.008936
],
[
-0.000165,
-0.0085,
0.001206
],
[
-0.003748,
-0.004464,
-0.003737
],
[
0.001132,
0.000401,
-0.004002
],
[
-0.003371,
0.002371,
0.000869
],
[
0.000839,
-0.00819,
0.007971
],
[
0.000719,
-0.003206,
0.005259
],
[
-0.002704,
-0.001651,
0.011269
],
[
-0.006429,
0.005412,
-0.009814
],
[
-0.00029,
0.005272,
-0.000238
],
[
-0.0051,
-0.002409,
-0.004081
],
[
-0.000026,
-0.010387,
-0.012235
],
[
-0.000323,
-0.003416,
0.000285
],
[
0.001985,
-0.004637,
0.006503
],
[
0.001891,
0.004968,
0.000443
],
[
-0.004243,
-0.002885,
-0.007528
],
[
-0.002387,
0.000829,
0.011718
],
[
-0.006496,
-0.009085,
0.003607
],
[
-0.003597,
-0.003655,
0.001726
],
[
-0.01004,
0.001618,
0.008116
],
[
-0.029771,
-0.008509,
0.000527
],
[
0.002433,
0.000187,
0.000174
],
[
-0.000584,
-0.001124,
-0.000628
]
] |
[] | null | null | null | null | null | null | 0.325194
| 0.012792
| null |
CO_8696996312805124698641032
|
8696996312805124698641032957678094470698135820773683331663721520131734748690533689288619016695380919037093821697649391613373702810159376811954454063850140
|
12198894188900414697383715051245861495607239914501574709195663068485066099232239124433182121682319637344755639329101064598296690031761715243861333857737137
|
[
[
12.558644885,
-0.036274719,
-0.063954091
],
[
0.261561646,
12.639507507,
0.080863947
],
[
-0.602779187,
-1.254220326,
10.713810184
]
] |
[
[
3.21008,
3.16756,
0.08698
],
[
8.71032,
1.99569,
10.65598
],
[
3.30922,
9.46249,
0.07292
],
[
8.93463,
8.22641,
10.68728
],
[
11.81689,
1.97069,
5.35635
],
[
2.98982,
8.82866,
5.42017
],
[
9.3186,
8.83516,
5.33736
],
[
1.33122,
1.33998,
2.32831
],
[
7.64416,
1.29685,
2.25158
],
[
1.50785,
7.63577,
2.33125
],
[
7.79666,
7.60221,
2.26794
],
[
1.24626,
0.58722,
7.75395
],
[
7.46673,
0.63683,
7.50488
],
[
1.27817,
6.901,
7.7015
],
[
7.56128,
6.89992,
7.59281
],
[
4.54415,
4.4072,
3.24126
],
[
10.80748,
4.49341,
2.96242
],
[
4.7079,
10.78643,
3.16562
],
[
10.99313,
10.78586,
3.02635
],
[
4.35879,
3.71694,
8.41998
],
[
10.63979,
3.67661,
8.37585
],
[
4.48094,
10.06829,
8.50654
],
[
10.76219,
10.02037,
8.44333
],
[
1.4215,
4.48415,
2.76449
],
[
7.70971,
4.47798,
2.71303
],
[
1.58801,
10.80175,
2.80072
],
[
7.86287,
10.782,
2.73673
],
[
1.17464,
3.72078,
8.08902
],
[
7.4866,
3.73796,
7.95671
],
[
1.34441,
10.07444,
8.17148
],
[
7.61882,
10.07506,
8.03712
],
[
4.5145,
1.31445,
2.75874
],
[
10.79833,
1.28991,
2.41405
],
[
4.65652,
7.59685,
2.72089
],
[
10.94434,
7.62606,
2.56709
],
[
4.32591,
0.57306,
8.06425
],
[
10.54886,
0.51799,
8.05635
],
[
4.40143,
6.89017,
8.02721
],
[
10.69103,
6.87596,
7.94959
],
[
1.07513,
1.40161,
3.93235
],
[
7.78841,
1.31426,
3.83376
],
[
1.57435,
7.70566,
3.95357
],
[
7.9312,
7.6632,
3.88524
],
[
1.28308,
0.64702,
9.37691
],
[
7.54649,
0.68396,
9.12752
],
[
1.37136,
6.98268,
9.32341
],
[
7.6578,
6.97529,
9.21355
],
[
4.48655,
4.36465,
1.61665
],
[
10.74314,
4.46695,
1.33728
],
[
4.6124,
10.71024,
1.54475
],
[
10.89877,
10.72419,
1.40552
],
[
4.30456,
3.66914,
6.83554
],
[
10.71527,
3.49563,
6.76127
],
[
4.35181,
10.02033,
6.88841
],
[
10.69312,
9.99563,
6.81845
],
[
1.47845,
5.75322,
1.8813
],
[
7.7734,
5.72716,
1.78902
],
[
1.73645,
12.08293,
1.96948
],
[
7.98426,
12.04689,
1.86776
],
[
1.29107,
5.00441,
7.2552
],
[
7.6042,
5.02808,
7.12858
],
[
1.47512,
11.34974,
7.32083
],
[
7.7455,
11.34602,
7.18769
],
[
1.44778,
3.27935,
1.75079
],
[
7.72077,
3.24864,
1.72181
],
[
1.63547,
9.60716,
1.78312
],
[
7.90161,
9.57337,
1.73201
],
[
1.07692,
2.50014,
7.1043
],
[
7.48833,
2.51519,
7.01544
],
[
1.38628,
8.87963,
7.1595
],
[
7.6498,
8.87028,
7.03002
],
[
4.39436,
0.01471,
3.57344
],
[
10.73588,
0.08087,
3.38285
],
[
4.53548,
6.34553,
3.60064
],
[
10.84305,
6.37499,
3.44914
],
[
4.25407,
-0.70458,
8.94194
],
[
10.48018,
-0.75257,
8.91284
],
[
4.26092,
5.60758,
8.8712
],
[
10.5593,
5.58143,
8.76106
],
[
4.55177,
2.52833,
3.71184
],
[
10.81025,
2.52253,
3.38547
],
[
4.62791,
8.81674,
3.70927
],
[
10.89729,
8.83561,
3.56554
],
[
4.32669,
1.78813,
9.06998
],
[
10.52728,
1.73911,
9.03749
],
[
4.36567,
8.08853,
9.04423
],
[
10.63878,
8.05775,
8.98547
],
[
5.7706,
1.31013,
1.84231
],
[
12.06309,
1.28466,
1.53655
],
[
5.91334,
7.66434,
1.83677
],
[
12.20805,
7.69828,
1.69898
],
[
5.57089,
0.60634,
7.1645
],
[
11.84978,
0.55157,
7.18082
],
[
5.67243,
6.95075,
7.16648
],
[
11.9737,
6.95361,
7.10453
],
[
0.12778,
4.4176,
3.62318
],
[
6.45666,
4.45196,
3.5998
],
[
0.29344,
10.76172,
3.63728
],
[
6.59907,
10.72928,
3.60681
],
[
-0.06523,
3.71682,
9.0175
],
[
6.23182,
3.73114,
8.87209
],
[
0.07392,
10.00265,
9.03043
],
[
6.36518,
9.99096,
8.92325
],
[
2.64486,
4.41174,
3.70625
],
[
8.97638,
4.43731,
3.60349
],
[
2.77857,
10.64703,
3.81248
],
[
9.08823,
10.67317,
3.71596
],
[
2.42092,
3.55269,
9.02832
],
[
8.70652,
3.63057,
8.95164
],
[
2.55636,
9.96539,
9.16475
],
[
8.82891,
9.94147,
9.03095
],
[
3.2838,
1.45032,
1.78601
],
[
9.55311,
1.38884,
1.4858
],
[
3.44168,
7.70815,
1.72806
],
[
9.71968,
7.71345,
1.5882
],
[
3.07103,
0.66405,
7.16309
],
[
9.39731,
0.62612,
7.02845
],
[
3.19119,
7.02114,
7.03687
],
[
9.48991,
7.03253,
6.94995
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__04_12"
] | null |
data/MD/3484/MD_6739348826143086842023484.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=120#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nLCLIMB= TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6739348826143086842023484213199332429855933502314844933045973481721242986516390639567249961916388531486663049821852876253426551643818487932027431308400258", "id": "MD_6739348826143086842023484"}
|
PO_1003235688907616682135144
|
10032356889076166821351443718509820442819339456590344843755430277074500407554976766693123914721142832736854017726799034957199220004693371047234795350242553
| 2025-04-16T15:44:31
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.013568
|
[
[
-0.083347,
0.083347,
-0.487948
],
[
0.019337,
-0.019337,
0.041428
],
[
-0.01867,
0.046879,
0.051327
],
[
-0.046879,
0.01867,
0.051327
],
[
-0.009388,
0.009388,
-0.047615
],
[
0.032032,
-0.044374,
-0.034744
],
[
0.044374,
-0.032032,
-0.034744
],
[
0.005837,
-0.005837,
0.008996
],
[
0.014768,
-0.014768,
-0.012288
],
[
0.007117,
-0.008394,
-0.000704
],
[
0.008394,
-0.007117,
-0.000704
],
[
-0.007225,
0.007225,
-0.00328
],
[
0.010016,
-0.010016,
0.00608
],
[
-0.000076,
-0.001293,
0.0112
],
[
0.001293,
0.000076,
0.0112
],
[
-0.016377,
0.011714,
0.01751
],
[
-0.011714,
0.016377,
0.01751
],
[
-0.040544,
0.009069,
0.005576
],
[
-0.009069,
0.040544,
0.005576
],
[
0.003046,
-0.018331,
-0.001096
],
[
0.018331,
-0.003046,
-0.001096
],
[
-0.006188,
0.002015,
0.010562
],
[
-0.002015,
0.006188,
0.010562
],
[
0.079694,
-0.079694,
-0.031248
],
[
0.056625,
-0.056625,
0.029367
],
[
-0.015189,
0.011472,
0.027842
],
[
-0.011472,
0.015189,
0.027842
],
[
0.006438,
-0.006438,
0.007923
],
[
0.004782,
-0.004782,
-0.018739
],
[
-0.061722,
0.119077,
-0.023086
],
[
-0.119077,
0.061722,
-0.023086
],
[
-0.002801,
0.002801,
0.009514
],
[
-0.002112,
0.002112,
0.009259
],
[
0.007223,
-0.014955,
-0.005479
],
[
0.014955,
-0.007223,
-0.005479
],
[
0.020099,
-0.020099,
0.010603
],
[
0.013342,
-0.013342,
0.025809
],
[
-0.007655,
0.001388,
0.012783
],
[
-0.001388,
0.007655,
0.012783
],
[
-0.034677,
0.034677,
0.008232
],
[
0.052421,
-0.052421,
0.0234
],
[
-0.159412,
0.159412,
0.065157
],
[
0.012325,
-0.012325,
-0.018574
],
[
0.004396,
-0.004396,
-0.013352
],
[
-0.002274,
0.002274,
0.005703
],
[
-0.010287,
0.010287,
0.014296
],
[
0.011154,
-0.011154,
0.039276
],
[
0.076396,
-0.076396,
0.024279
],
[
0.025623,
-0.025623,
0.031792
],
[
-0.045717,
0.114591,
-0.022126
],
[
-0.114591,
0.045717,
-0.022126
],
[
0.101877,
-0.101877,
-0.021836
],
[
0.053251,
-0.053251,
0.024761
],
[
0.008232,
-0.030571,
-0.006002
],
[
0.030571,
-0.008232,
-0.006002
],
[
-0.005144,
0.005144,
0.011514
],
[
0.012073,
-0.012073,
-0.013225
],
[
-0.008626,
0.002652,
0.015072
],
[
-0.002652,
0.008626,
0.015072
],
[
-0.00843,
0.00843,
0.005766
],
[
-0.002203,
0.002203,
0.005916
],
[
-0.022363,
-0.004131,
0.029991
],
[
0.004131,
0.022363,
0.029991
],
[
0.048678,
-0.059483,
-0.063784
],
[
0.041168,
-0.05259,
0.009358
],
[
0.000111,
0.056651,
0.058316
],
[
-0.026071,
-0.003508,
0.034101
],
[
-0.056651,
-0.000111,
0.058316
],
[
0.003508,
0.026071,
0.034101
],
[
0.05259,
-0.041168,
0.009358
],
[
0.059483,
-0.048678,
-0.063784
],
[
0.0161,
-0.013059,
0.017738
],
[
0.003672,
-0.005257,
-0.009787
],
[
-0.089612,
-0.068734,
0.001291
],
[
-0.108913,
-0.043724,
-0.077601
],
[
0.068734,
0.089612,
0.001291
],
[
0.043724,
0.108913,
-0.077601
],
[
0.005257,
-0.003672,
-0.009787
],
[
0.013059,
-0.0161,
0.017738
],
[
0.002008,
-0.000625,
0.012527
],
[
-0.00658,
0.003558,
0.008808
],
[
0.010384,
-0.016105,
-0.006653
],
[
0.004257,
-0.016849,
0.002987
],
[
0.016105,
-0.010384,
-0.006653
],
[
0.016849,
-0.004257,
0.002987
],
[
-0.003558,
0.00658,
0.008808
],
[
0.000625,
-0.002008,
0.012527
],
[
0.00513,
-0.009047,
-0.002677
],
[
0.004502,
-0.008425,
0.025906
],
[
-0.004531,
0.003777,
0.013732
],
[
-0.011889,
-0.007298,
0.016626
],
[
-0.003777,
0.004531,
0.013732
],
[
0.007298,
0.011889,
0.016626
],
[
0.008425,
-0.004502,
0.025906
],
[
0.009047,
-0.00513,
-0.002677
]
] |
[] | null | null | null | null | null | null | 0.501983
| 0.049278
| null |
CO_3083623387424537368968913
|
3083623387424537368968913387178037758884330268299944197255669449368943387722749412434894309918016889907758933198168033194380234713216897267774345766128262
|
5426966901679349029794697705807737820045108930565584752065080065222100144978452949749656835596116889936324985294233175028757263995532494655169999609699660
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.80644,
1.16157,
3.14507
],
[
5.2976,
6.60644,
2.50069
],
[
1.33763,
5.27069,
2.51597
],
[
6.65093,
2.6128,
2.54958
],
[
5.30307,
6.60097,
7.73662
],
[
1.4875,
5.17033,
7.65242
],
[
6.75129,
2.46293,
7.68602
],
[
2.69483,
1.27318,
12.65647
],
[
5.39782,
6.50621,
12.64626
],
[
1.40203,
5.2248,
12.60527
],
[
6.69682,
2.54839,
12.63888
],
[
2.65975,
1.30827,
17.79323
],
[
5.3094,
6.59463,
17.69084
],
[
1.34108,
5.32193,
17.66279
],
[
6.59969,
2.60935,
17.6964
],
[
7.87809,
7.9158,
0.04017
],
[
3.98824,
4.02595,
0.04017
],
[
0.09677,
7.81994,
5.13784
],
[
4.10168,
3.85365,
5.17144
],
[
0.06054,
7.89145,
10.09105
],
[
4.03017,
3.88989,
10.12465
],
[
0.02616,
-0.03466,
15.18303
],
[
4.00267,
3.94186,
15.18303
],
[
0.99915,
2.96886,
4.90422
],
[
6.76176,
5.14228,
4.69275
],
[
2.81014,
6.9063,
0.32367
],
[
5.01532,
1.14029,
0.35728
],
[
1.19206,
2.77595,
9.82169
],
[
6.92288,
4.98116,
9.89062
],
[
2.96884,
6.70085,
5.41755
],
[
5.22077,
0.98159,
5.45115
],
[
1.16371,
2.8043,
14.86195
],
[
6.88971,
5.01432,
14.8718
],
[
2.99076,
6.67409,
10.47113
],
[
5.24753,
0.95967,
10.50473
],
[
1.09878,
2.86923,
19.9599
],
[
6.84726,
5.05678,
19.80706
],
[
2.85583,
6.8249,
15.48234
],
[
5.09672,
1.0946,
15.51594
],
[
3.74755,
0.22046,
0.99451
],
[
7.89901,
4.00503,
4.12363
],
[
4.15196,
-0.18395,
5.95757
],
[
0.06539,
3.90262,
9.28143
],
[
4.03332,
7.87071,
11.04514
],
[
0.05179,
3.91623,
14.26112
],
[
3.98295,
7.92109,
16.07778
],
[
7.97426,
3.92978,
19.25747
],
[
0.89977,
3.06824,
1.3681
],
[
6.69298,
5.21106,
1.208
],
[
2.90765,
6.76575,
3.7844
],
[
5.15587,
1.04278,
3.81801
],
[
0.77148,
3.19654,
6.46273
],
[
6.61685,
5.28719,
6.27207
],
[
3.0889,
6.43492,
8.90046
],
[
5.4867,
0.86153,
8.93407
],
[
1.2196,
2.74841,
11.45163
],
[
6.91263,
4.9914,
11.5096
],
[
2.82252,
6.81943,
13.87661
],
[
5.10219,
1.12791,
13.91022
],
[
1.17934,
2.78867,
16.47552
],
[
6.87526,
5.02878,
16.48076
],
[
2.924,
6.82325,
18.8995
],
[
5.09837,
1.02643,
18.9331
],
[
0.66537,
1.50371,
4.20373
],
[
7.27993,
6.49133,
3.87951
],
[
1.35012,
7.09677,
1.03438
],
[
6.34079,
0.5274,
1.11732
],
[
4.82485,
2.60031,
1.06799
],
[
3.42303,
5.58083,
1.08371
],
[
5.4127,
4.62411,
3.87951
],
[
2.4643,
3.30264,
4.20373
],
[
0.60349,
1.43761,
9.11144
],
[
7.36949,
6.35968,
9.1247
],
[
1.52428,
7.02074,
6.10263
],
[
6.60549,
0.54832,
6.21945
],
[
4.90088,
2.42614,
6.13624
],
[
3.40211,
5.31613,
6.18585
],
[
5.54436,
4.53455,
9.1247
],
[
2.5304,
3.36452,
9.11144
],
[
0.71254,
1.43037,
14.0818
],
[
7.3347,
6.39526,
14.10375
],
[
1.5565,
7.12535,
11.14884
],
[
6.55994,
0.4835,
11.40991
],
[
4.79627,
2.39393,
11.18245
],
[
3.46693,
5.36167,
11.37631
],
[
5.50878,
4.56933,
14.10375
],
[
2.53764,
3.25547,
14.0818
],
[
0.69144,
1.45146,
19.23143
],
[
7.32379,
6.41818,
19.00365
],
[
1.49059,
7.28116,
16.2832
],
[
6.4831,
0.64921,
16.28428
],
[
4.64046,
2.45984,
16.3168
],
[
3.30122,
5.43852,
16.25067
],
[
5.48585,
4.58025,
19.00365
],
[
2.51656,
3.27657,
19.23143
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__08_115"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_4927562781193516667992268
|
4927562781193516667992268431961455320692621684378040757421946844901163052696817829169707285022806303050562163423461117590807141080539964735006735277055857
| 2025-04-16T17:20:02
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -927.545214
|
[
[
-0.009367,
0.006296,
0.004756
],
[
0.001905,
-0.001523,
-0.007463
],
[
-0.005452,
0.002134,
-0.000329
],
[
-0.000512,
0.004879,
-0.000787
],
[
-0.218973,
-0.056816,
0.00401
],
[
0.003325,
-0.001432,
-0.000139
],
[
0.001623,
-0.000753,
-0.003857
],
[
-0.001212,
0.001731,
0.008423
],
[
-0.006046,
-0.001038,
0.010003
],
[
0.000088,
-0.000209,
0.002765
],
[
-0.001244,
0.002894,
-0.00246
],
[
0.008342,
-0.001142,
0.004803
],
[
0.006163,
-0.001093,
0.025792
],
[
0.003042,
-0.003476,
-0.002253
],
[
0.002885,
-0.000269,
-0.001017
],
[
-0.016178,
-0.001722,
0.002123
],
[
-0.005915,
0.010337,
-0.016757
],
[
-0.000018,
0.000419,
-0.003588
],
[
-0.000262,
0.004443,
0.000409
],
[
0.018707,
0.00039,
0.044464
],
[
0.010654,
-0.004339,
0.001875
],
[
0.002316,
-0.000762,
0.012207
],
[
0.004537,
-0.002769,
-0.002105
],
[
0.00626,
0.002344,
0.015709
],
[
-0.011448,
0.004423,
0.005153
],
[
0.000304,
0.000304,
0.001125
],
[
0.000035,
-0.005071,
0.005629
],
[
0.009815,
0.000632,
-0.002945
],
[
0.006796,
-0.006088,
-0.002749
],
[
0.004661,
-0.002021,
0.000063
],
[
0.000859,
0.003047,
-0.004673
],
[
-0.008485,
0.00399,
0.014442
],
[
0.006674,
0.004945,
0.010141
],
[
-0.000365,
-0.002866,
0.003883
],
[
-0.002254,
0.004092,
-0.005324
],
[
0.010353,
-0.002676,
0.005361
],
[
0.001475,
0.004022,
-0.010059
],
[
0.00444,
0.002705,
0.003203
],
[
0.001879,
-0.003037,
-0.003944
],
[
-0.015088,
-0.003563,
0.002875
],
[
-0.004179,
0.003906,
-0.005999
],
[
-0.002047,
0.004202,
0.001367
],
[
-0.000294,
0.001809,
-0.001839
],
[
-0.000511,
-0.000265,
-0.00092
],
[
0.010234,
-0.00593,
-0.034385
],
[
0.002318,
-0.003151,
-0.005676
],
[
0.0044,
0.000594,
-0.0029
],
[
-0.012754,
0.00055,
0.021605
],
[
-0.004336,
0.006089,
-0.016064
],
[
-0.000623,
0.000584,
-0.000734
],
[
-0.000289,
0.005779,
-0.000678
],
[
0.037484,
0.000443,
-0.01006
],
[
0.039823,
-0.008475,
-0.02574
],
[
-0.000498,
-0.0002,
-0.002019
],
[
0.00242,
-0.003809,
-0.004289
],
[
0.011402,
-0.002148,
0.008824
],
[
-0.002353,
0.001522,
-0.001278
],
[
0.001315,
0.002987,
0.001672
],
[
0.00378,
0.01276,
-0.004587
],
[
-0.002227,
-0.000639,
-0.005316
],
[
-0.003608,
0.000063,
-0.001765
],
[
-0.002296,
0.002343,
0.001339
],
[
0.000833,
-0.002745,
-0.000783
],
[
-0.002675,
0.001745,
0.012081
],
[
-0.007592,
0.001165,
-0.00635
],
[
-0.002884,
0.001349,
0.000475
],
[
-0.000931,
0.001374,
-0.001572
],
[
0.016231,
-0.004854,
-0.0032
],
[
0.00158,
-0.002967,
-0.000265
],
[
0.005786,
-0.001973,
-0.001956
],
[
0.003472,
-0.000538,
-0.000916
],
[
-0.002359,
0.003318,
-0.001097
],
[
0.000555,
0.004985,
0.00586
],
[
-0.00563,
0.007081,
0.000004
],
[
-0.013873,
0.003805,
-0.00289
],
[
0.004997,
-0.002016,
0.006094
],
[
0.013117,
-0.001326,
-0.009294
],
[
0.008573,
0.001786,
0.004953
],
[
0.008632,
-0.001314,
-0.008787
],
[
0.002401,
-0.008575,
-0.001029
],
[
0.014123,
0.007117,
0.007945
],
[
0.00215,
-0.000326,
-0.000431
],
[
0.000356,
0.003276,
-0.004531
],
[
0.001785,
-0.002099,
0.005292
],
[
0.005098,
-0.003284,
-0.005988
],
[
0.001107,
-0.000706,
0.001742
],
[
-0.000759,
-0.004401,
-0.002856
],
[
0.006985,
-0.001502,
-0.004233
],
[
0.002065,
0.002271,
0.000789
],
[
-0.002968,
-0.00112,
0.001866
],
[
-0.00031,
-0.004861,
-0.000996
],
[
0.005715,
-0.002923,
0.006038
],
[
0.009146,
0.01105,
-0.011616
],
[
0.0029,
0.003202,
0.001985
],
[
0.001332,
0.003218,
-0.005537
],
[
-0.012207,
0.018472,
-0.009148
],
[
0.002065,
0.003425,
-0.006552
],
[
-0.00048,
0.00327,
0.001521
],
[
-0.000698,
0.003363,
-0.001959
],
[
0.013733,
-0.008075,
-0.003844
],
[
0.012699,
-0.006429,
0.010004
],
[
0.002288,
-0.007319,
0.000537
],
[
0.006364,
-0.002913,
-0.001496
],
[
-0.014001,
-0.006255,
0.017929
],
[
-0.008273,
-0.004423,
-0.005944
],
[
0.00006,
-0.001059,
-0.000062
],
[
-0.000033,
0.001541,
0.000092
],
[
0.007054,
0.004054,
-0.003186
],
[
0.010721,
-0.001501,
-0.008603
],
[
0.000855,
0.001064,
-0.000473
],
[
0.003248,
0.002564,
-0.002014
],
[
-0.003412,
0.002638,
0.003567
],
[
-0.000307,
0.013187,
0.007283
],
[
0.000236,
0.003852,
0.001458
],
[
-0.00083,
0.005311,
-0.005725
],
[
-0.000826,
-0.00796,
0.003204
],
[
0.005313,
-0.000602,
-0.005238
],
[
0.0032,
-0.002228,
0.001657
],
[
0.002795,
-0.003567,
-0.003133
]
] |
[] | null | null | null | null | null | null | 0.226259
| 0.011365
| null |
CO_1122053643881073155275963
|
11220536438810731552759630221262837396973044078707734366762689312227693974095941664717044675049396608470208909360141051739101751370284061382660352789186147
|
6153862412750729482106565258983414492093036924139189961651939346320321892338279266757004412929348242322736597938997256794096301099748268013604007408041573
|
[
[
12.558644885,
-0.036274719,
-0.063954091
],
[
0.261561646,
12.639507507,
0.080863947
],
[
-0.602779187,
-1.254220326,
10.713810184
]
] |
[
[
3.31021,
3.00885,
0.02894
],
[
8.79182,
1.85855,
10.60217
],
[
3.33523,
9.43519,
0.0834
],
[
8.95451,
8.19072,
10.70075
],
[
0.52426,
3.29342,
5.34721
],
[
2.92944,
8.84254,
5.43377
],
[
9.26213,
8.8514,
5.35518
],
[
1.3594,
1.35972,
2.31388
],
[
7.64679,
1.3098,
2.26901
],
[
1.5018,
7.6531,
2.32426
],
[
7.78071,
7.59818,
2.27144
],
[
1.17812,
0.51609,
7.73453
],
[
7.44702,
0.62462,
7.448
],
[
1.26218,
6.87801,
7.74571
],
[
7.54626,
6.88148,
7.60128
],
[
4.53343,
4.39041,
3.18153
],
[
10.74208,
4.4299,
2.95146
],
[
4.69985,
10.76696,
3.18059
],
[
10.98198,
10.76981,
3.07185
],
[
4.33761,
3.73314,
8.42779
],
[
10.66529,
3.68787,
8.34601
],
[
4.4554,
10.06687,
8.49815
],
[
10.7396,
10.03603,
8.45032
],
[
1.44944,
4.5205,
2.59026
],
[
7.67157,
4.45406,
2.62836
],
[
1.56878,
10.79436,
2.82388
],
[
7.85866,
10.77656,
2.74293
],
[
1.18706,
3.73095,
8.3123
],
[
7.47696,
3.7146,
7.91968
],
[
1.30984,
10.03716,
8.20805
],
[
7.59356,
10.06949,
8.05544
],
[
4.51409,
1.29053,
2.73708
],
[
10.82702,
1.31465,
2.60437
],
[
4.64165,
7.59402,
2.73706
],
[
10.9159,
7.58899,
2.61221
],
[
4.27795,
0.5514,
7.96342
],
[
10.56585,
0.53375,
7.9457
],
[
4.39027,
6.88421,
8.02736
],
[
10.6656,
6.86588,
7.96855
],
[
1.30117,
1.57519,
3.92565
],
[
7.70293,
1.35501,
3.85348
],
[
1.57077,
7.6636,
3.95
],
[
7.90732,
7.64758,
3.88966
],
[
1.26313,
0.53433,
9.35888
],
[
7.49395,
0.67635,
9.07322
],
[
1.35945,
6.93361,
9.3657
],
[
7.6412,
6.95697,
9.22249
],
[
4.45091,
4.34104,
1.55877
],
[
10.69622,
4.3801,
1.3288
],
[
4.60132,
10.69218,
1.55968
],
[
10.88756,
10.67947,
1.45036
],
[
4.15641,
3.71522,
6.84724
],
[
10.97464,
3.63385,
6.75469
],
[
4.32475,
10.00483,
6.88061
],
[
10.67575,
9.97331,
6.82769
],
[
1.54466,
5.79197,
1.74371
],
[
7.74157,
5.73223,
1.75201
],
[
1.69734,
12.09234,
2.01918
],
[
7.99282,
12.05817,
1.898
],
[
1.25751,
4.91762,
7.29987
],
[
7.60664,
5.01497,
7.10601
],
[
1.42939,
11.27771,
7.31424
],
[
7.72018,
11.32349,
7.17979
],
[
1.48022,
3.29437,
1.62151
],
[
7.67902,
3.23976,
1.62299
],
[
1.62452,
9.61417,
1.78489
],
[
7.89878,
9.57658,
1.72816
],
[
1.17209,
2.48812,
7.35521
],
[
7.43696,
2.49886,
6.96672
],
[
1.35001,
8.82123,
7.21508
],
[
7.61813,
8.85318,
7.06261
],
[
4.40102,
-0.00077,
3.56407
],
[
10.71295,
0.02467,
3.43158
],
[
4.51066,
6.31999,
3.58187
],
[
10.78615,
6.31448,
3.46395
],
[
4.21195,
-0.69526,
8.89126
],
[
10.47634,
-0.72703,
8.84227
],
[
4.26269,
5.6228,
8.89865
],
[
10.5051,
5.58507,
8.79654
],
[
4.50116,
2.5127,
3.68018
],
[
10.91681,
2.53924,
3.57432
],
[
4.60617,
8.7967,
3.74642
],
[
10.87116,
8.78789,
3.61967
],
[
4.26921,
1.7816,
8.95419
],
[
10.55036,
1.75154,
8.94348
],
[
4.35334,
8.09432,
9.02968
],
[
10.62922,
8.06005,
8.98749
],
[
5.76917,
1.30556,
1.82295
],
[
12.06835,
1.31537,
1.67432
],
[
5.89644,
7.68052,
1.85313
],
[
12.18668,
7.66244,
1.75192
],
[
5.53365,
0.57537,
7.08012
],
[
11.86482,
0.55727,
7.1037
],
[
5.65325,
6.93186,
7.15693
],
[
11.96387,
6.89297,
7.13343
],
[
0.14219,
4.50303,
3.45355
],
[
6.42381,
4.41626,
3.52511
],
[
0.28642,
10.70734,
3.66802
],
[
6.58871,
10.71064,
3.60507
],
[
-0.07793,
3.76597,
9.1804
],
[
6.2146,
3.72573,
8.82601
],
[
0.04451,
9.98488,
9.0732
],
[
6.33499,
10.00747,
8.9377
],
[
2.56867,
4.39608,
3.66252
],
[
8.91994,
4.36775,
3.53815
],
[
2.76997,
10.63788,
3.82321
],
[
9.069,
10.65154,
3.73389
],
[
2.43684,
3.64806,
9.22989
],
[
8.70599,
3.57206,
8.89153
],
[
2.53401,
9.94671,
9.18678
],
[
8.80606,
9.94705,
9.04911
],
[
3.29535,
1.39317,
1.73998
],
[
9.57962,
1.46623,
1.65699
],
[
3.43491,
7.73137,
1.73963
],
[
9.70539,
7.69522,
1.61595
],
[
3.00985,
0.59459,
7.07505
],
[
9.34575,
0.61525,
6.99799
],
[
3.16212,
6.99212,
7.0479
],
[
9.47781,
7.03257,
6.95641
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__07_12"
] | null |
data/MD/3484/MD_6739348826143086842023484.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=120#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nLCLIMB= TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6739348826143086842023484213199332429855933502314844933045973481721242986516390639567249961916388531486663049821852876253426551643818487932027431308400258", "id": "MD_6739348826143086842023484"}
|
PO_4933071509634455228667808
|
49330715096344552286678085563279651641384912729135698002156796215310379852238927272712333242447300570125859012311414685948610523685653323337051245723232
| 2025-04-16T21:44:51
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -707.945797
|
[
[
0.133791,
-0.133791,
-1.051743
],
[
0.067801,
-0.067801,
-0.051853
],
[
-0.015324,
-0.006744,
0.037017
],
[
0.006744,
0.015324,
0.037017
],
[
-0.001973,
0.001973,
0.000698
],
[
0.01618,
0.026258,
0.038054
],
[
-0.026258,
-0.01618,
0.038054
],
[
0.012591,
-0.012591,
0.009608
],
[
0.001168,
-0.001168,
0.004271
],
[
0.003023,
0.001043,
-0.00887
],
[
-0.001043,
-0.003023,
-0.00887
],
[
-0.002526,
0.002526,
-0.003794
],
[
-0.014744,
0.014744,
-0.028152
],
[
-0.024894,
-0.001453,
-0.009296
],
[
0.001453,
0.024894,
-0.009296
],
[
-0.012012,
0.000033,
-0.030388
],
[
-0.000033,
0.012012,
-0.030388
],
[
0.014651,
-0.02946,
0.047896
],
[
0.02946,
-0.014651,
0.047896
],
[
0.00316,
-0.013169,
0.015369
],
[
0.013169,
-0.00316,
0.015369
],
[
-0.010548,
0.008623,
0.006986
],
[
-0.008623,
0.010548,
0.006986
],
[
0.071824,
-0.071824,
0.179997
],
[
0.002508,
-0.002508,
0.004053
],
[
0.01042,
0.049671,
-0.033006
],
[
-0.049671,
-0.01042,
-0.033006
],
[
0.052138,
-0.052138,
0.00551
],
[
-0.020806,
0.020806,
0.021111
],
[
-0.059146,
0.032324,
0.037982
],
[
-0.032324,
0.059146,
0.037982
],
[
-0.016209,
0.016209,
0.037416
],
[
0.021328,
-0.021328,
0.046362
],
[
-0.001513,
-0.04284,
0.018066
],
[
0.04284,
0.001513,
0.018066
],
[
-0.022013,
0.022013,
-0.022962
],
[
0.026897,
-0.026897,
-0.060953
],
[
0.00957,
0.036656,
0.000385
],
[
-0.036656,
-0.00957,
0.000385
],
[
-0.057252,
0.057252,
0.024215
],
[
0.040558,
-0.040558,
0.067407
],
[
-0.047825,
0.047825,
-0.032353
],
[
0.007518,
-0.007518,
0.036274
],
[
0.004455,
-0.004455,
0.026046
],
[
0.002885,
-0.002885,
0.00737
],
[
-0.011695,
0.011695,
-0.008694
],
[
-0.010017,
0.010017,
0.030224
],
[
0.023207,
-0.023207,
0.048088
],
[
-0.02373,
0.02373,
0.009385
],
[
-0.053707,
0.099107,
-0.020261
],
[
-0.099107,
0.053707,
-0.020261
],
[
-0.116205,
0.116205,
0.05555
],
[
-0.07619,
0.07619,
-0.02048
],
[
0.051907,
-0.020414,
0.029431
],
[
0.020414,
-0.051907,
0.029431
],
[
0.011288,
-0.011288,
0.015645
],
[
0.014682,
-0.014682,
0.027376
],
[
-0.017205,
0.024425,
-0.009209
],
[
-0.024425,
0.017205,
-0.009209
],
[
0.0008,
-0.0008,
-0.003341
],
[
0.00791,
-0.00791,
-0.003499
],
[
-0.010792,
0.013101,
0.014247
],
[
-0.013101,
0.010792,
0.014247
],
[
0.070009,
-0.038314,
0.080673
],
[
0.017701,
-0.035833,
-0.00925
],
[
-0.030855,
-0.007919,
0.032931
],
[
-0.009182,
-0.032029,
0.027273
],
[
0.007919,
0.030855,
0.032931
],
[
0.032029,
0.009182,
0.027273
],
[
0.035833,
-0.017701,
-0.00925
],
[
0.038314,
-0.070009,
0.080673
],
[
0.022406,
-0.000664,
0.035402
],
[
0.01047,
-0.03204,
0.04589
],
[
-0.034072,
-0.065458,
0.015609
],
[
-0.063855,
0.005858,
-0.046643
],
[
0.065458,
0.034072,
0.015609
],
[
-0.005858,
0.063855,
-0.046643
],
[
0.03204,
-0.01047,
0.04589
],
[
0.000664,
-0.022406,
0.035402
],
[
-0.002483,
-0.013411,
-0.005855
],
[
0.004569,
0.012751,
0.00187
],
[
0.028063,
-0.028945,
-0.004968
],
[
-0.007362,
-0.01543,
0.024867
],
[
0.028945,
-0.028063,
-0.004968
],
[
0.01543,
0.007362,
0.024867
],
[
-0.012751,
-0.004569,
0.00187
],
[
0.013411,
0.002483,
-0.005855
],
[
-0.010067,
-0.011221,
0.000779
],
[
0.002064,
0.02098,
-0.031899
],
[
-0.02455,
0.016665,
0.013898
],
[
0.000963,
0.007608,
0.00063
],
[
-0.016665,
0.02455,
0.013898
],
[
-0.007608,
-0.000963,
0.00063
],
[
-0.02098,
-0.002064,
-0.031899
],
[
0.011221,
0.010067,
0.000779
]
] |
[] | null | null | null | null | null | null | 1.068627
| 0.056737
| null |
CO_1222694220481725939263864
|
12226942204817259392638645138596505663090306844592379659308824070262352826082854630439573652912170174217797055603160733184522490079416934576585512010193878
|
8963528130215720167398738814973366180840230811098603184456101141613101941555946038468712982170559874964195110655606466207897137474665386982432714323514003
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.80276,
1.16525,
4.46322
],
[
5.20794,
6.6961,
2.52702
],
[
1.37358,
5.24042,
2.46105
],
[
6.6812,
2.57685,
2.49465
],
[
5.29908,
6.60495,
7.75855
],
[
1.43851,
5.18869,
7.63466
],
[
6.73293,
2.51191,
7.66827
],
[
2.66876,
1.29926,
12.61383
],
[
5.37337,
6.53067,
12.64447
],
[
1.39009,
5.24934,
12.60317
],
[
6.67228,
2.56034,
12.63678
],
[
2.68243,
1.28558,
17.79102
],
[
5.33229,
6.57175,
17.71916
],
[
1.37616,
5.30292,
17.68037
],
[
6.6187,
2.57427,
17.71397
],
[
7.92084,
7.90154,
0.05916
],
[
4.00249,
3.9832,
0.05916
],
[
0.09316,
7.85217,
5.06284
],
[
4.06945,
3.85727,
5.09644
],
[
0.04248,
7.93026,
10.06564
],
[
3.99136,
3.90795,
10.09924
],
[
0.06019,
-0.05462,
15.17319
],
[
4.02263,
3.90782,
15.17319
],
[
0.87203,
3.09598,
4.83754
],
[
6.69992,
5.20412,
4.68469
],
[
2.84852,
6.86162,
0.29384
],
[
5.06,
1.10191,
0.32744
],
[
1.15503,
2.81298,
9.79322
],
[
6.8897,
5.01434,
9.86784
],
[
3.04055,
6.56518,
5.43731
],
[
5.35643,
0.90987,
5.47092
],
[
1.17133,
2.79668,
14.85133
],
[
6.88989,
5.01415,
14.85822
],
[
2.9509,
6.70892,
10.44554
],
[
5.2127,
0.99953,
10.47915
],
[
1.10636,
2.86166,
19.95553
],
[
6.86337,
5.04067,
19.84062
],
[
2.89006,
6.78986,
15.47465
],
[
5.13176,
1.06037,
15.50826
],
[
3.88201,
0.086,
0.91407
],
[
7.80995,
4.09408,
4.05401
],
[
4.21112,
-0.24311,
5.94785
],
[
0.02911,
3.9389,
9.24385
],
[
4.02303,
7.88101,
11.01218
],
[
0.05655,
3.91146,
14.25586
],
[
4.02153,
7.88251,
16.06904
],
[
7.98361,
3.92043,
19.23557
],
[
0.85211,
3.1159,
1.34201
],
[
6.69835,
5.20569,
1.23784
],
[
3.01041,
6.63925,
3.81728
],
[
5.28237,
0.94002,
3.85088
],
[
0.7669,
3.20112,
6.42122
],
[
6.64667,
5.25736,
6.28103
],
[
3.01711,
6.48546,
8.87117
],
[
5.43616,
0.93332,
8.90477
],
[
1.18404,
2.78397,
11.42187
],
[
6.88098,
5.02306,
11.4823
],
[
2.85776,
6.78171,
13.86719
],
[
5.13991,
1.09267,
13.90079
],
[
1.19745,
2.77056,
16.46354
],
[
6.86206,
5.04198,
16.46474
],
[
2.94747,
6.76488,
18.86414
],
[
5.15674,
1.00296,
18.89775
],
[
0.52958,
1.61355,
4.18766
],
[
7.21013,
6.55683,
3.89442
],
[
1.3796,
7.05509,
0.97787
],
[
6.4141,
0.56214,
1.10359
],
[
4.86653,
2.57083,
1.01148
],
[
3.38829,
5.50751,
1.06999
],
[
5.3472,
4.6939,
3.89442
],
[
2.35446,
3.43843,
4.18766
],
[
0.56774,
1.47825,
9.07429
],
[
7.33573,
6.39529,
9.10117
],
[
1.61441,
7.11551,
6.01916
],
[
6.68341,
0.54706,
6.33072
],
[
4.80611,
2.33602,
6.05276
],
[
3.40337,
5.23821,
6.29711
],
[
5.50874,
4.56831,
9.10117
],
[
2.48976,
3.40027,
9.07429
],
[
0.72056,
1.42305,
14.06651
],
[
7.34427,
6.38941,
14.08
],
[
1.53408,
7.18606,
11.14885
],
[
6.53901,
0.53277,
11.36611
],
[
4.73556,
2.41635,
11.18246
],
[
3.41766,
5.38261,
11.3325
],
[
5.51462,
4.55977,
14.08
],
[
2.54497,
3.24745,
14.06651
],
[
0.71351,
1.43395,
19.22755
],
[
7.33789,
6.40694,
19.03514
],
[
1.521,
7.25462,
16.26425
],
[
6.52274,
0.62854,
16.27226
],
[
4.667,
2.42942,
16.29785
],
[
3.32188,
5.39888,
16.23865
],
[
5.49709,
4.56614,
19.03514
],
[
2.53406,
3.2545,
19.22755
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__06_19"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_4933880507770240559920382
|
4933880507770240559920382181105957030889893181579714838602360260060334875661799844032867570921528809410280165464451379742688434780172837333364295682211708
| 2025-04-16T20:44:25
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -460.06702
|
[
[
-0.642677,
0.22824,
-0.09221
],
[
-0.009947,
-0.00311,
0.002876
],
[
-0.00999,
0.036354,
0.042583
],
[
0.00832,
-0.070605,
-0.00746
],
[
0.030874,
0.044598,
-0.018869
],
[
0.008014,
0.147511,
0.023428
],
[
0.070887,
-0.055677,
-0.052519
],
[
-0.00898,
-0.05038,
0.013072
],
[
-0.005588,
0.005982,
-0.000323
],
[
0.016696,
-0.010374,
0.033413
],
[
0.005578,
-0.001714,
0.005124
],
[
0.018325,
-0.022329,
-0.02041
],
[
0.005571,
-0.00969,
0.014116
],
[
0.001621,
0.006146,
-0.014425
],
[
0.007976,
0.017023,
0.019295
],
[
0.008177,
-0.025268,
-0.0151
],
[
0.004735,
0.005454,
0.000044
],
[
-0.015262,
-0.001795,
0.007917
],
[
-0.020007,
0.057164,
0.012109
],
[
0.030211,
-0.033425,
-0.000207
],
[
-0.009875,
0.021868,
-0.013266
],
[
0.029248,
-0.01619,
0.012179
],
[
-0.005977,
-0.01039,
0.003969
],
[
0.02602,
0.002264,
0.003687
],
[
-0.020233,
-0.012565,
0.000132
],
[
0.009591,
0.036994,
-0.001686
],
[
-0.007282,
0.049996,
-0.010936
],
[
0.02883,
-0.028167,
0.010149
],
[
0.038819,
-0.02201,
-0.012006
],
[
-0.048412,
-0.021415,
-0.006981
],
[
0.165079,
-0.03853,
-0.096577
],
[
-0.035949,
0.07806,
-0.020025
],
[
0.022082,
0.013635,
-0.00755
],
[
0.022523,
0.012911,
-0.008151
],
[
-0.048658,
-0.102192,
-0.022054
],
[
-0.034293,
0.016201,
0.094735
],
[
0.023413,
-0.008233,
-0.00772
],
[
-0.002401,
0.020349,
0.006055
],
[
0.010251,
-0.011548,
0.006311
],
[
0.015664,
0.021551,
-0.004749
],
[
-0.007801,
0.011408,
0.020987
],
[
0.005435,
0.032809,
-0.004929
],
[
-0.002313,
-0.029083,
0.009632
],
[
0.016729,
0.006477,
0.015576
],
[
-0.046172,
0.029456,
0.035091
],
[
0.054636,
-0.030167,
0.008878
],
[
-0.020394,
-0.006857,
0.000392
],
[
0.018282,
-0.010147,
-0.044556
],
[
-0.023729,
-0.098502,
-0.003901
],
[
0.033066,
0.048393,
0.016192
],
[
-0.009679,
0.027712,
-0.002046
],
[
0.040823,
0.002182,
0.048919
],
[
0.029028,
-0.045984,
-0.003465
],
[
0.005258,
0.003693,
0.011206
],
[
-0.008646,
0.020076,
0.019743
],
[
0.017416,
-0.019321,
0.006145
],
[
-0.002861,
0.009214,
0.001767
],
[
0.010742,
-0.012744,
0.024977
],
[
0.010799,
-0.000136,
0.005822
],
[
0.010523,
0.00261,
0.000039
],
[
0.000158,
-0.013719,
-0.002528
],
[
0.006872,
0.000206,
-0.005544
],
[
-0.069351,
0.074155,
0.003757
],
[
0.153979,
-0.163047,
0.062148
],
[
0.02663,
-0.005746,
0.01334
],
[
0.131272,
-0.063019,
-0.046128
],
[
-0.164215,
-0.090313,
-0.091617
],
[
0.061166,
0.060303,
0.009597
],
[
0.002078,
0.076733,
0.000427
],
[
0.04127,
-0.042914,
0.01657
],
[
-0.003978,
-0.040426,
-0.004459
]
] |
[] | null | null | null | null | null | null | 0.688208
| 0.060222
| null |
CO_8858604529408994206156701
|
8858604529408994206156701993567257467117151444158652247800552370069224923503021868212276084554266908062797702809162865100873074378666252069236034418007478
|
6575810469729262536279575401029962456095172350892762783877299610200880468822271188195923570177150114031647828410822213322631492682295962410768554292436587
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
0.5211,
2.11755,
8.11446
],
[
7.6345,
2.18463,
7.93921
],
[
-1.79643,
5.34539,
7.99527
],
[
1.92685,
5.60171,
7.89132
],
[
5.66383,
5.35992,
7.90841
],
[
-3.74428,
8.57518,
7.88327
],
[
-0.05438,
8.86391,
7.99139
],
[
3.85457,
8.77368,
8.03222
],
[
1.91784,
1.07887,
2.42029
],
[
5.70711,
1.1046,
2.35768
],
[
9.50078,
1.10411,
2.28692
],
[
0.05955,
4.37352,
2.32852
],
[
3.81235,
4.39978,
2.44276
],
[
7.59984,
4.32145,
2.3809
],
[
-1.86863,
7.63518,
2.34803
],
[
1.89903,
7.68193,
2.35094
],
[
5.71116,
7.60338,
2.31633
],
[
5.54632,
9.68828,
4.92433
],
[
3.84641,
0.12625,
4.98391
],
[
2.09235,
9.79548,
4.94237
],
[
-1.78716,
3.3651,
4.98074
],
[
2.05371,
3.1925,
4.98969
],
[
5.55223,
3.19097,
5.00169
],
[
-3.62479,
6.4332,
4.97274
],
[
-0.07456,
6.48095,
4.97524
],
[
3.78388,
6.75227,
4.94887
],
[
-0.01392,
0.04163,
10.61302
],
[
-1.96526,
9.75064,
10.57035
],
[
7.7063,
0.10733,
10.58778
],
[
9.57329,
2.99453,
10.55664
],
[
2.31018,
3.62772,
10.59944
],
[
5.4837,
3.32364,
10.53793
],
[
-3.62163,
6.50828,
10.57053
],
[
-0.15193,
6.68628,
10.56732
],
[
3.82747,
6.28133,
10.55767
],
[
1.82522,
0.99574,
5.69782
],
[
5.81585,
1.03246,
5.78116
],
[
9.53362,
1.15416,
5.85577
],
[
0.13637,
4.33003,
5.85655
],
[
3.80269,
4.51495,
5.72989
],
[
7.55589,
4.27121,
5.79951
],
[
-1.85933,
7.69205,
5.81653
],
[
1.83055,
7.6581,
5.80873
],
[
5.77764,
7.55457,
5.81341
],
[
0.24968,
2.21687,
0.20967
],
[
3.78312,
2.1127,
0.36339
],
[
7.55605,
2.24235,
0.28075
],
[
-1.82389,
5.29881,
0.2142
],
[
1.81409,
5.66578,
0.34027
],
[
5.77001,
5.45082,
0.30724
],
[
-3.80609,
8.65598,
0.29903
],
[
0.04901,
8.8401,
0.2139
],
[
3.81413,
8.65011,
0.19172
],
[
5.66462,
9.77825,
3.05288
],
[
-1.83382,
9.79541,
3.1084
],
[
7.62941,
0.04124,
3.06913
],
[
-1.8069,
3.25913,
3.10498
],
[
1.92253,
3.28539,
3.11602
],
[
5.69285,
3.27243,
3.12893
],
[
-3.72822,
6.50973,
3.10087
],
[
0.01118,
6.55556,
3.10267
],
[
3.79264,
6.60856,
3.07993
],
[
-5.52602,
9.74108,
8.7478
],
[
-2.00971,
9.63619,
8.76802
],
[
7.59576,
0.0161,
8.72022
],
[
-1.71284,
3.1647,
8.70729
],
[
1.95624,
3.61157,
8.83226
],
[
5.93505,
3.34859,
8.79085
],
[
7.60867,
6.40885,
8.70387
],
[
-0.01488,
6.63564,
8.70221
],
[
3.84805,
6.58273,
8.70714
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__05_133"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_4936104079285858954385949
|
4936104079285858954385949968255854477490708452266038796280990757765455359386663192443582103262597962129252531864686779778059199938513937687352892095388359
| 2025-04-16T20:04:52
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -459.290662
|
[
[
-0.005004,
-0.002801,
0.003555
],
[
-0.006044,
-0.003273,
-0.001685
],
[
-0.000563,
-0.005878,
0.011086
],
[
-0.008217,
-0.007807,
0.006577
],
[
0.00672,
0.005625,
0.001912
],
[
-0.000046,
-0.006553,
-0.006365
],
[
-0.000089,
0.002799,
0.003683
],
[
-0.004469,
-0.005372,
-0.003021
],
[
-0.007279,
-0.004361,
0.001471
],
[
-0.004494,
-0.003686,
-0.003855
],
[
0.002072,
0.004992,
0.003848
],
[
-0.002076,
-0.001479,
-0.002627
],
[
-0.000716,
0.009883,
0.00224
],
[
-0.005121,
0.00491,
-0.004541
],
[
-0.001099,
0.005139,
-0.00246
],
[
-0.009393,
0.002547,
-0.003963
],
[
0.006824,
-0.005876,
0.000906
],
[
-0.031595,
-0.024507,
0.008136
],
[
-0.011935,
0.033137,
0.007779
],
[
0.035569,
-0.00476,
0.002809
],
[
-0.018179,
0.036846,
0.010795
],
[
0.025196,
-0.007946,
-0.010555
],
[
-0.021069,
-0.014029,
-0.033674
],
[
0.040189,
-0.011491,
0.007414
],
[
-0.025726,
-0.025752,
0.001095
],
[
-0.009207,
0.044483,
-0.024765
],
[
-0.012073,
0.01955,
0.005917
],
[
0.00351,
-0.028655,
0.00677
],
[
0.039942,
0.004504,
0.007699
],
[
-0.017788,
-0.033777,
-0.00469
],
[
0.042577,
-0.00058,
-0.000991
],
[
-0.012976,
0.017551,
-0.004221
],
[
0.027046,
0.00519,
-0.002133
],
[
-0.021286,
0.032197,
0.013529
],
[
-0.009165,
-0.01823,
-0.011646
],
[
-0.032366,
-0.011409,
0.006817
],
[
0.007321,
-0.021668,
-0.003277
],
[
0.012875,
0.026719,
-0.003411
],
[
-0.000833,
-0.01616,
0.007502
],
[
-0.006792,
0.013643,
0.003741
],
[
-0.005196,
0.014112,
0.000733
],
[
0.002815,
0.010179,
-0.001059
],
[
-0.030362,
0.003644,
0.002036
],
[
0.036819,
-0.01572,
-0.005767
],
[
-0.000961,
-0.002072,
0.005627
],
[
0.030196,
-0.043852,
0.013712
],
[
-0.019079,
-0.008196,
0.006558
],
[
0.009777,
-0.007477,
-0.011787
],
[
-0.028678,
0.023995,
0.007884
],
[
0.02343,
0.012062,
-0.001022
],
[
0.000702,
-0.005756,
-0.003035
],
[
0.009083,
0.018823,
-0.009238
],
[
-0.001068,
-0.010304,
0.003724
],
[
0.007236,
0.005056,
-0.002039
],
[
0.001486,
0.001504,
-0.000768
],
[
-0.001757,
0.003224,
0.0047
],
[
0.004361,
-0.009434,
-0.007263
],
[
-0.000387,
0.00214,
0.017238
],
[
0.001314,
-0.001219,
0.024209
],
[
-0.007924,
0.00491,
-0.0033
],
[
0.008603,
-0.000662,
0.000878
],
[
0.001856,
-0.003541,
0.015785
],
[
-0.000064,
-0.006624,
-0.001274
],
[
-0.000908,
0.011497,
0.004007
],
[
-0.015196,
-0.00466,
-0.000753
],
[
0.008165,
0.016692,
-0.010722
],
[
-0.009651,
0.007794,
-0.048315
],
[
0.003389,
-0.002806,
0.004715
],
[
-0.006225,
-0.005207,
-0.001012
],
[
0.009606,
-0.012273,
-0.005476
],
[
0.004377,
0.000508,
0.003623
]
] |
[] | null | null | null | null | null | null | 0.05498
| 0.020541
| null |
CO_1035567173406946631164545
|
10355671734069466311645456491337605526690994777116659328286604446371911199533634005413026143020766034659798811859514175947814717815636689532915691682598784
|
2984757230611099192779214601155934999884731106817062102472830392339189550914376034510824563570365106307036830624459387461543693789705110341953175331856280
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
1.91535,
1.59551,
8.36119
],
[
7.5768,
2.18981,
7.91759
],
[
-1.80016,
5.33568,
7.94184
],
[
1.91578,
5.59591,
7.88661
],
[
5.63754,
5.34324,
7.93241
],
[
-3.75015,
8.39805,
7.83207
],
[
-0.0638,
8.85376,
8.01143
],
[
3.9097,
8.84892,
8.03475
],
[
1.91193,
1.08196,
2.4022
],
[
5.69112,
1.10492,
2.32182
],
[
9.47983,
1.11218,
2.31725
],
[
0.02951,
4.39949,
2.4093
],
[
3.80552,
4.40184,
2.40664
],
[
7.57855,
4.33484,
2.39541
],
[
-1.87589,
7.62909,
2.33774
],
[
1.91332,
7.68543,
2.35547
],
[
5.70668,
7.61828,
2.32129
],
[
5.57857,
9.76177,
4.93931
],
[
3.86272,
0.05639,
4.95243
],
[
1.97269,
9.80819,
4.93356
],
[
-1.79924,
3.28934,
4.99437
],
[
1.97146,
3.23124,
4.97222
],
[
5.56098,
3.20809,
4.99351
],
[
-3.69957,
6.46914,
4.97466
],
[
-0.00258,
6.58358,
4.96972
],
[
3.78877,
6.66887,
4.96333
],
[
0.05679,
0.00671,
10.58215
],
[
-1.91993,
9.75391,
10.5794
],
[
7.63429,
0.099,
10.57471
],
[
-1.78062,
3.1582,
10.56515
],
[
1.95125,
3.59256,
10.72823
],
[
5.57473,
3.22652,
10.56542
],
[
-3.71128,
6.49832,
10.59268
],
[
-0.08498,
6.57704,
10.56522
],
[
3.86919,
6.49731,
10.56693
],
[
1.87035,
1.01057,
5.62717
],
[
5.76127,
1.04925,
5.78663
],
[
9.45648,
1.10516,
5.80463
],
[
0.08761,
4.405,
5.75921
],
[
3.77573,
4.4701,
5.75108
],
[
7.54676,
4.28645,
5.76194
],
[
-1.87184,
7.66276,
5.79544
],
[
1.88218,
7.67233,
5.80589
],
[
5.73606,
7.59328,
5.79854
],
[
0.14977,
2.18238,
0.26467
],
[
3.69593,
2.14812,
0.25461
],
[
7.56436,
2.22997,
0.29546
],
[
-1.85743,
5.37966,
0.28358
],
[
1.89114,
5.7023,
0.34694
],
[
5.71468,
5.41616,
0.27808
],
[
-3.77209,
8.65944,
0.31047
],
[
0.04302,
8.78077,
0.18723
],
[
3.82498,
8.73058,
0.17809
],
[
5.66056,
9.78926,
3.06458
],
[
-1.8361,
9.79794,
3.07489
],
[
7.59078,
0.03819,
3.05137
],
[
-1.84302,
3.26972,
3.11066
],
[
1.91974,
3.29343,
3.09183
],
[
5.66627,
3.26485,
3.11108
],
[
-3.74854,
6.52617,
3.09559
],
[
0.02285,
6.59785,
3.08796
],
[
3.80284,
6.59631,
3.08274
],
[
-5.38023,
9.7361,
8.72791
],
[
-2.11844,
9.73671,
8.71985
],
[
7.59207,
0.01332,
8.70198
],
[
9.31708,
3.30395,
8.78141
],
[
1.92192,
3.66549,
8.91993
],
[
5.83969,
3.31157,
8.78041
],
[
7.59225,
6.36075,
8.71373
],
[
-0.01515,
6.63347,
8.69363
],
[
3.8422,
6.62463,
8.694
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__03_77"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_4936292458408514024465911
|
493629245840851402446591163500370524576574655722696322535524422745822026961626911342892543428980232553447565429153206989369163381459832732820045517350557
| 2025-04-16T16:29:51
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -711.077606
|
[
[
-0.771829,
0.771829,
-0.04632
],
[
0.003365,
-0.011922,
0.007849
],
[
-0.003208,
0.032477,
0.007123
],
[
-0.06232,
-0.071024,
0.066186
],
[
-0.019285,
0.005309,
-0.01378
],
[
-0.004533,
0.004533,
0.000506
],
[
-0.001837,
-0.031484,
-0.027328
],
[
-0.032477,
0.003208,
0.007123
],
[
-0.005309,
0.019285,
-0.01378
],
[
0.071024,
0.06232,
0.066186
],
[
0.006448,
-0.006041,
-0.006311
],
[
0.010993,
-0.010993,
-0.004751
],
[
0.011922,
-0.003365,
0.007849
],
[
0.006041,
-0.006448,
-0.006311
],
[
0.031484,
0.001837,
-0.027328
],
[
0.033922,
-0.033323,
0.035561
],
[
0.033323,
-0.033922,
0.035561
],
[
0.020817,
0.004853,
-0.016552
],
[
-0.000332,
-0.009376,
0.004352
],
[
0.009376,
0.000332,
0.004352
],
[
-0.004853,
-0.020817,
-0.016552
],
[
-0.01019,
0.002809,
0.008739
],
[
-0.002809,
0.01019,
0.008739
],
[
0.037481,
-0.037481,
-0.010998
],
[
0.002141,
0.00157,
0.012549
],
[
-0.004013,
-0.013307,
0.007803
],
[
-0.03286,
-0.081764,
0.029913
],
[
0.014251,
0.004698,
0.004262
],
[
0.003889,
-0.003889,
-0.008869
],
[
0.001556,
-0.007578,
-0.011192
],
[
0.013307,
0.004013,
0.007803
],
[
-0.004698,
-0.014251,
0.004262
],
[
0.024153,
-0.024153,
0.00126
],
[
0.081764,
0.03286,
0.029913
],
[
-0.003715,
-0.016222,
-0.006406
],
[
0.023582,
-0.023582,
-0.008312
],
[
-0.00157,
-0.002141,
0.012549
],
[
0.016222,
0.003715,
-0.006406
],
[
0.007578,
-0.001556,
-0.011192
],
[
0.109963,
-0.109963,
0.258814
],
[
0.023216,
-0.023216,
0.017308
],
[
0.023607,
0.000464,
-0.000616
],
[
0.019807,
0.024161,
0.009945
],
[
-0.000464,
-0.023607,
-0.000616
],
[
-0.024161,
-0.019807,
0.009945
],
[
-0.005665,
0.005665,
-0.019015
],
[
0.027206,
-0.027206,
-0.013383
],
[
0.035836,
-0.035836,
0.004316
],
[
-0.008335,
-0.009534,
0.010417
],
[
-0.002251,
-0.043227,
0.004037
],
[
-0.178314,
-0.068338,
-0.019778
],
[
0.033887,
0.009957,
-0.007756
],
[
0.00626,
-0.00626,
-0.011688
],
[
0.007743,
-0.006968,
-0.013781
],
[
0.043227,
0.002251,
0.004037
],
[
-0.009957,
-0.033887,
-0.007756
],
[
0.024992,
-0.024992,
-0.002452
],
[
0.068338,
0.178314,
-0.019778
],
[
-0.020254,
-0.007922,
-0.000561
],
[
0.027207,
-0.027207,
-0.017893
],
[
0.009534,
0.008335,
0.010417
],
[
0.007922,
0.020254,
-0.000561
],
[
0.006968,
-0.007743,
-0.013781
],
[
0.101022,
-0.045044,
-0.020928
],
[
-0.04442,
0.003262,
0.026554
],
[
0.003107,
-0.030946,
-0.006232
],
[
0.082426,
0.142358,
-0.105202
],
[
-0.124499,
-0.091508,
0.022374
],
[
-0.005298,
-0.024434,
0.001953
],
[
0.013096,
-0.040239,
0.011943
],
[
0.045044,
-0.101022,
-0.020928
],
[
-0.016328,
0.019464,
-0.033754
],
[
0.008568,
-0.031615,
-0.006046
],
[
-0.001788,
-0.014557,
-0.018207
],
[
0.024434,
0.005298,
0.001953
],
[
0.030946,
-0.003107,
-0.006232
],
[
0.015635,
0.004573,
-0.010642
],
[
0.031615,
-0.008568,
-0.006046
],
[
0.016155,
-0.028026,
0.000565
],
[
0.028026,
-0.016155,
0.000565
],
[
0.04683,
-0.041575,
-0.004648
],
[
0.091508,
0.124499,
0.022374
],
[
0.002201,
0.006265,
-0.008366
],
[
-0.034038,
0.00494,
0.000306
],
[
-0.142358,
-0.082426,
-0.105202
],
[
0.041575,
-0.04683,
-0.004648
],
[
-0.019464,
0.016328,
-0.033754
],
[
0.028272,
-0.016866,
-0.003602
],
[
0.040239,
-0.013096,
0.011943
],
[
-0.00494,
0.034038,
0.000306
],
[
-0.004573,
-0.015635,
-0.010642
],
[
0.014557,
0.001788,
-0.018207
],
[
-0.006265,
-0.002201,
-0.008366
],
[
-0.003262,
0.04442,
0.026554
],
[
0.016866,
-0.028272,
-0.003602
]
] |
[] | null | null | null | null | null | null | 1.092513
| 0.056999
| null |
CO_3749358150586845303668413
|
3749358150586845303668413190559497202556561003027273505509119293237019021622061879703202704745137748306412848346915998111588892759627331613750403666427359
|
12172982608187299745024765155411879262501683503939325209000154364596747553276505146203078733395397215016385507673005082800590554672891255288885534327652134
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.46394,
0.50833,
2.72317
],
[
5.22363,
6.52352,
2.5674
],
[
1.39349,
5.19868,
2.43516
],
[
6.72446,
2.68037,
2.44547
],
[
10.56629,
1.1961,
2.5638
],
[
13.25638,
6.60496,
2.45115
],
[
9.33869,
5.27595,
2.42699
],
[
14.719,
2.52243,
2.44333
],
[
2.71982,
9.35139,
2.55563
],
[
1.23555,
13.19322,
2.4373
],
[
6.55178,
10.70984,
2.43519
],
[
10.62472,
9.23662,
2.46102
],
[
13.33782,
14.63771,
2.5674
],
[
9.15149,
13.30956,
2.43519
],
[
14.58539,
10.52265,
2.42699
],
[
0.13539,
0.01114,
0.0258
],
[
3.96112,
3.83688,
0.0258
],
[
7.87481,
15.8591,
-0.04811
],
[
11.99926,
3.89461,
5.0193
],
[
0.02131,
7.91842,
5.01112
],
[
4.00224,
11.98652,
-0.04811
],
[
7.92245,
7.96167,
0.03486
],
[
11.89966,
11.93889,
0.03486
],
[
0.97048,
3.00178,
4.69069
],
[
6.85672,
5.05615,
4.69985
],
[
2.92833,
6.78084,
0.31308
],
[
5.23743,
1.08165,
0.32028
],
[
9.10467,
2.84254,
4.69408
],
[
14.71977,
5.14157,
4.59916
],
[
10.82448,
6.8005,
0.25314
],
[
13.13684,
0.98759,
0.32125
],
[
1.07338,
10.81301,
4.68591
],
[
6.98127,
12.88006,
4.70166
],
[
2.83428,
14.68025,
0.3121
],
[
5.02507,
9.09991,
0.3201
],
[
9.1705,
10.69083,
4.61177
],
[
14.80518,
13.00462,
4.69985
],
[
10.76142,
14.83627,
0.3201
],
[
13.06083,
9.03685,
0.25314
],
[
4.08034,
15.781,
0.58153
],
[
15.82226,
4.03907,
3.98984
],
[
11.93401,
15.87513,
0.94944
],
[
8.05499,
4.02708,
4.08667
],
[
3.98621,
7.92733,
0.94944
],
[
15.83426,
11.80634,
4.08667
],
[
11.93282,
7.92851,
0.8438
],
[
8.07803,
11.7833,
3.98985
],
[
0.84873,
3.12354,
1.30262
],
[
6.87797,
5.03837,
1.32676
],
[
2.9655,
6.78921,
3.68905
],
[
5.33221,
1.29977,
3.72179
],
[
9.09991,
2.884,
1.31986
],
[
14.67635,
5.18499,
1.21611
],
[
10.82632,
6.79539,
3.63201
],
[
13.12847,
0.95043,
3.69722
],
[
1.03192,
10.81777,
1.31169
],
[
7.10333,
12.75801,
1.30964
],
[
2.61616,
14.58547,
3.71362
],
[
4.9826,
9.09246,
3.6966
],
[
9.21115,
10.65019,
1.22896
],
[
14.82297,
12.98336,
1.32676
],
[
10.76888,
14.87874,
3.6966
],
[
13.06595,
9.03502,
3.63201
],
[
0.46583,
1.60704,
3.99265
],
[
7.18991,
6.4802,
3.9511
],
[
1.50268,
7.16706,
1.03396
],
[
6.62729,
0.75569,
1.09686
],
[
4.62375,
2.37236,
1.15287
],
[
3.44212,
5.42358,
1.10029
],
[
5.49158,
4.52204,
3.95361
],
[
2.36523,
3.50644,
3.99265
],
[
8.59796,
1.47484,
3.93443
],
[
15.17168,
6.53372,
3.84121
],
[
9.43565,
7.22248,
1.03027
],
[
14.4941,
0.47381,
1.10846
],
[
12.75062,
2.41325,
1.04213
],
[
11.27815,
5.42085,
1.03186
],
[
13.32762,
4.68966,
3.84121
],
[
10.51766,
3.2022,
3.9326
],
[
0.71373,
9.40002,
3.92443
],
[
7.53919,
14.25252,
4.00637
],
[
1.54357,
15.29393,
1.1447
],
[
6.4542,
8.73044,
1.03941
],
[
4.48855,
10.44113,
1.11414
],
[
3.16023,
13.29039,
1.08869
],
[
5.60882,
12.32215,
4.00637
],
[
2.44108,
11.31972,
3.92626
],
[
8.72761,
9.29121,
3.85799
],
[
15.3393,
14.36976,
3.95361
],
[
9.42021,
15.37278,
1.11414
],
[
14.44048,
8.58319,
1.03186
],
[
12.63886,
10.42569,
1.03027
],
[
11.1309,
13.40714,
1.03941
],
[
13.38114,
12.67142,
3.9511
],
[
10.57013,
11.13373,
3.85799
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__04_37"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_4936788964262435538860065
|
4936788964262435538860065643317369633083587688712004380763620813880548486383720365536188946660677612329885012837165616574488253096983964337761074394790110
| 2025-04-16T21:30:02
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -926.599079
|
[
[
0.497553,
0.757714,
0.209056
],
[
0.002138,
-0.012403,
-0.00558
],
[
-0.00192,
-0.004723,
-0.004182
],
[
0.018149,
-0.007618,
0.018983
],
[
-0.031409,
-0.011565,
-0.036542
],
[
0.000936,
0.003739,
-0.000642
],
[
-0.006914,
0.029174,
-0.007344
],
[
-0.029969,
-0.038925,
0.042199
],
[
-0.001947,
-0.003343,
-0.00309
],
[
0.000846,
-0.00293,
-0.002499
],
[
0.001178,
-0.001211,
0.000735
],
[
-0.005679,
-0.003956,
0.001992
],
[
-0.000588,
-0.031177,
-0.000595
],
[
0.008362,
0.004461,
0.008548
],
[
-0.008991,
0.013946,
-0.005063
],
[
-0.016494,
-0.021405,
-0.011921
],
[
-0.000148,
-0.001003,
-0.00819
],
[
0.003111,
-0.006602,
0.003141
],
[
0.065243,
-0.036701,
-0.021902
],
[
-0.015295,
0.025393,
-0.030653
],
[
-0.017506,
-0.002203,
-0.008939
],
[
-0.007423,
0.00173,
-0.004838
],
[
-0.004111,
-0.000893,
0.001991
],
[
-0.033904,
0.024437,
0.032286
],
[
-0.002256,
-0.010294,
-0.008723
],
[
-0.001852,
0.001734,
-0.004824
],
[
-0.020566,
-0.00716,
0.009558
],
[
-0.003616,
-0.00392,
0.001354
],
[
0.03335,
-0.082886,
0.021198
],
[
0.007821,
-0.00322,
0.007263
],
[
-0.003041,
0.000246,
-0.003923
],
[
-0.002073,
-0.018345,
-0.006422
],
[
-0.002459,
-0.008762,
-0.001549
],
[
0.003233,
-0.007066,
-0.004127
],
[
-0.005635,
-0.010317,
-0.000129
],
[
0.003304,
0.005894,
-0.002926
],
[
-0.102337,
0.001354,
-0.038522
],
[
-0.009962,
-0.003064,
-0.019953
],
[
0.00177,
-0.006831,
-0.003929
],
[
-0.006719,
0.04152,
0.100421
],
[
0.000377,
-0.004032,
-0.005789
],
[
-0.003635,
-0.000896,
-0.012619
],
[
-0.022209,
-0.00892,
0.004458
],
[
-0.004638,
-0.006806,
0.000103
],
[
0.008355,
-0.085741,
0.087977
],
[
-0.002069,
-0.01596,
-0.015651
],
[
-0.00412,
-0.000606,
0.000752
],
[
-0.006025,
-0.01212,
-0.002246
],
[
-0.001953,
-0.006199,
-0.007442
],
[
-0.000948,
-0.001949,
0.005769
],
[
0.005278,
-0.025937,
-0.000728
],
[
-0.002303,
0.015005,
-0.010462
],
[
-0.064869,
-0.04623,
0.01638
],
[
-0.013181,
-0.000022,
-0.022034
],
[
0.00054,
-0.005851,
-0.010687
],
[
-0.0327,
-0.008367,
-0.002767
],
[
0.00219,
0.002134,
-0.002292
],
[
0.0027,
-0.010671,
-0.002188
],
[
-0.012446,
-0.005141,
-0.018392
],
[
-0.008291,
-0.01282,
-0.000891
],
[
0.010853,
-0.037986,
-0.020739
],
[
-0.003697,
-0.00819,
-0.010229
],
[
-0.006811,
-0.00675,
0.001459
],
[
0.003043,
-0.007765,
-0.000615
],
[
-0.002066,
-0.004763,
-0.004526
],
[
-0.001713,
-0.005208,
-0.000288
],
[
0.203664,
-0.085407,
0.040817
],
[
-0.056197,
0.05313,
0.005897
],
[
0.000697,
-0.018004,
0.013948
],
[
-0.005058,
-0.007283,
0.001852
],
[
-0.008433,
-0.003487,
0.005693
],
[
-0.002684,
-0.005715,
-0.016196
],
[
0.002346,
-0.007256,
0.000154
],
[
-0.008599,
0.002061,
-0.007533
],
[
0.07114,
-0.014102,
-0.047802
],
[
-0.005977,
-0.007247,
0.001159
],
[
-0.006706,
-0.005695,
0.0006
],
[
-0.015109,
0.016282,
-0.01494
],
[
0.002483,
-0.021403,
-0.006096
],
[
-0.017062,
0.00145,
0.021435
],
[
0.000938,
-0.003928,
-0.003728
],
[
0.001759,
-0.003132,
0.000913
],
[
-0.008643,
-0.00169,
0.035725
],
[
-0.008576,
-0.015271,
0.005304
],
[
-0.00818,
-0.0141,
0.00792
],
[
-0.008546,
-0.006407,
-0.000296
],
[
0.001144,
-0.002289,
0.005084
],
[
-0.050985,
-0.01501,
-0.046362
],
[
-0.00216,
-0.007005,
0.00225
],
[
-0.002044,
-0.000852,
-0.00357
],
[
0.016698,
0.003409,
0.001901
],
[
-0.001819,
-0.001586,
0.004024
],
[
0.022086,
-0.0193,
-0.012653
],
[
-0.013438,
-0.01337,
0.008626
],
[
-0.013207,
0.022852,
0.007274
],
[
-0.103136,
0.027178,
-0.014824
],
[
0.005836,
0.005048,
-0.00275
],
[
0.000085,
-0.002174,
-0.000392
],
[
0.012084,
-0.005297,
-0.019823
],
[
-0.01218,
-0.023293,
0.012045
],
[
0.012322,
-0.02454,
-0.01004
],
[
-0.01215,
-0.005266,
-0.000337
],
[
0.003686,
0.006636,
-0.015724
],
[
-0.010628,
-0.032972,
-0.025598
],
[
0.000826,
-0.002852,
-0.003065
],
[
0.003044,
-0.006093,
0.007448
],
[
0.001247,
0.000876,
0.000247
],
[
-0.014404,
-0.01108,
-0.006859
],
[
0.000124,
-0.011827,
-0.009631
],
[
-0.001403,
0.002016,
0.001945
],
[
-0.066935,
0.022184,
-0.056366
],
[
-0.031453,
0.002026,
0.027741
],
[
-0.000919,
-0.00412,
-0.009542
],
[
-0.000791,
-0.004968,
-0.001689
],
[
-0.014317,
0.012235,
-0.003591
],
[
0.00934,
-0.008471,
-0.071739
],
[
-0.003452,
-0.005183,
0.000381
],
[
-0.004912,
-0.000595,
-0.00049
],
[
0.004714,
-0.000139,
0.013222
]
] |
[] | null | null | null | null | null | null | 0.930266
| 0.033043
| null |
CO_4638127604998555678544142
|
4638127604998555678544142811639117658962972006604792705989078606812463118721001658491181213109833828040189611897576596493855321367837227293840339322107593
|
2743186199088889964644064333969118742793991698093495919196289116359970865040257015898088654892373057149190265263448308122225303040634231407257650336314828
|
[
[
11.932674288,
-0.001765777,
0.000037029
],
[
-0.002355522,
15.972501602,
0.000049418
],
[
0.000020253,
0.000025808,
7.199845106
]
] |
[
[
1.65364,
2.57209,
3.28249
],
[
2.9655,
11.98955,
0.00476
],
[
8.95481,
12.04186,
3.64343
],
[
8.78806,
3.92993,
7.03622
],
[
6.04891,
0.05354,
5.56602
],
[
5.94374,
7.88341,
1.79068
],
[
11.92821,
7.92262,
5.41734
],
[
1.30111,
1.80004,
6.26768
],
[
1.30461,
9.856,
2.56309
],
[
7.26715,
9.855,
6.16007
],
[
7.27075,
1.85409,
2.56474
],
[
10.66763,
14.10772,
6.22103
],
[
10.52936,
6.17026,
2.54679
],
[
4.57362,
6.03408,
6.08785
],
[
4.71284,
13.95997,
2.54662
],
[
4.32264,
2.0452,
0.77832
],
[
4.30045,
10.06588,
4.36792
],
[
10.26496,
10.07569,
0.76489
],
[
10.16647,
2.1151,
4.363
],
[
1.63693,
5.87983,
0.77595
],
[
1.67836,
13.81692,
4.32592
],
[
7.66443,
13.86781,
0.77831
],
[
7.5723,
5.86089,
4.34016
],
[
11.92743,
4.65164,
5.32522
],
[
11.9358,
12.59302,
1.7705
],
[
5.98316,
12.59594,
5.35974
],
[
5.92709,
4.59102,
1.71577
],
[
11.92732,
11.3024,
5.36669
],
[
11.63444,
3.45443,
1.53586
],
[
5.8477,
3.32191,
5.29704
],
[
6.00637,
11.2731,
1.76717
],
[
2.9468,
15.27224,
7.2006
],
[
2.94699,
7.33717,
3.56205
],
[
8.90002,
7.33039,
7.1683
],
[
8.94155,
15.33257,
3.62166
],
[
2.98512,
8.61705,
7.17505
],
[
3.22183,
0.4184,
3.69818
],
[
9.02642,
0.63802,
0.03116
],
[
8.91279,
8.65105,
3.57217
],
[
1.22656,
3.72074,
5.18813
],
[
1.2376,
11.65038,
1.59929
],
[
7.23138,
11.66686,
5.29625
],
[
7.19884,
3.68934,
1.58525
],
[
10.7014,
12.25168,
5.24729
],
[
10.46222,
4.42274,
1.34246
],
[
4.63652,
4.27155,
5.23199
],
[
4.76153,
12.19694,
1.57207
],
[
4.21288,
0.20839,
7.05082
],
[
4.20245,
8.25422,
3.38964
],
[
10.14496,
8.23791,
6.96025
],
[
10.12436,
0.3528,
3.55122
],
[
1.7324,
7.69757,
7.03734
],
[
1.92308,
15.55747,
3.5301
],
[
7.76411,
15.69761,
7.08808
],
[
7.66814,
7.72186,
3.45809
],
[
2.9225,
1.4027,
4.86566
],
[
2.78332,
9.52934,
1.21128
],
[
8.72149,
9.5892,
4.78798
],
[
8.80792,
1.53794,
1.26916
],
[
9.17679,
14.38629,
4.83849
],
[
9.04129,
6.5823,
1.30524
],
[
3.15144,
6.51207,
4.85073
],
[
3.18883,
14.32453,
1.20621
],
[
5.6976,
2.39243,
6.54447
],
[
5.78393,
10.39242,
3.01555
],
[
11.72547,
10.37036,
6.58962
],
[
11.38802,
2.66413,
2.85273
],
[
0.22128,
5.57962,
6.55481
],
[
0.25437,
13.42933,
3.04494
],
[
6.19851,
13.61786,
6.506
],
[
6.14709,
5.55115,
2.92335
],
[
2.92513,
2.57899,
0.04922
],
[
3.00543,
10.64779,
3.54296
],
[
8.96912,
10.64363,
7.14054
],
[
8.81074,
2.70646,
3.65111
],
[
8.95611,
13.28696,
7.15503
],
[
8.90884,
5.31643,
3.55206
],
[
2.93077,
5.27592,
7.17851
],
[
2.99883,
13.20413,
3.57054
],
[
6.03575,
1.26458,
1.65241
],
[
5.9694,
9.28165,
5.33203
],
[
0.01066,
9.2729,
1.73394
],
[
0.15412,
1.4038,
5.1271
],
[
11.83706,
6.69593,
1.70812
],
[
11.93836,
14.63838,
5.34105
],
[
5.94512,
14.6292,
1.69637
],
[
5.88426,
6.63987,
5.30525
],
[
-0.01268,
2.45472,
0.41367
],
[
0.15248,
10.36076,
4.15474
],
[
6.16367,
10.29803,
0.58406
],
[
6.03194,
2.34552,
4.11763
],
[
11.75652,
13.45985,
0.51908
],
[
11.71231,
5.62581,
4.14366
],
[
5.749,
5.54334,
0.50323
],
[
5.87233,
13.36832,
4.04006
],
[
3.38344,
1.3035,
2.4299
],
[
3.15825,
9.5821,
5.98117
],
[
9.09908,
9.5708,
2.3529
],
[
9.1418,
1.63596,
6.03852
],
[
2.72732,
6.44421,
2.33758
],
[
2.75235,
14.30924,
5.99496
],
[
8.77265,
14.36946,
2.41871
],
[
8.71015,
6.2792,
6.04758
],
[
1.70141,
0.22131,
0.12183
],
[
1.68891,
8.25155,
3.73719
],
[
7.62538,
8.22102,
0.04888
],
[
7.62915,
0.20533,
3.75779
],
[
10.26755,
15.70331,
0.05324
],
[
10.18117,
7.7569,
3.74884
],
[
4.24155,
7.70537,
0.09598
],
[
4.46609,
15.51488,
3.88487
],
[
4.69794,
3.66208,
1.83896
],
[
4.70937,
11.72113,
5.55903
],
[
10.6566,
11.70684,
1.94376
],
[
10.64032,
3.77114,
5.47129
],
[
1.03316,
4.25425,
1.78865
],
[
1.27899,
12.17704,
5.49922
],
[
7.27125,
12.17252,
1.8842
],
[
7.14073,
4.19738,
5.41301
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__CaV2P2O10__NEB__05_55"
] | null |
data/MD/6544/MD_1253906054006060286616544.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 7 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "12539060540060602866165449464191887647883537819830917687780708982539735062502292221350658152149251697329648344124183031165893925521657746095666222325289623", "id": "MD_1253906054006060286616544"}
|
PO_1003528378684842933642422
|
10035283786848429336424225794882642281926259783463830471333365469489930217475907469744240214891834964770346087869728910606246472874459494867570276198819005
| 2025-04-16T18:28:12
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.111128
|
[
[
-0.026321,
0.03459,
-0.007608
],
[
0.012801,
-0.012134,
0.002041
],
[
-0.030886,
0.031886,
0.001195
],
[
-0.018218,
0.034342,
0.010662
],
[
-0.134858,
0.095604,
-0.001509
],
[
0.032046,
-0.034781,
-0.008169
],
[
0.026724,
-0.038598,
-0.002307
],
[
-0.089587,
-0.017445,
1.00499
],
[
-0.013162,
-0.006856,
-0.039882
],
[
0.002032,
-0.005591,
0.017555
],
[
0.002816,
-0.00266,
-0.007795
],
[
-0.004408,
0.007036,
-0.139387
],
[
-0.001304,
-0.007678,
-0.029757
],
[
0.000676,
0.001259,
0.025963
],
[
0.00023,
0.003427,
0.031456
],
[
-0.00904,
-0.00225,
-0.044984
],
[
0.009957,
-0.015746,
0.011955
],
[
-0.00105,
0.007577,
-0.000964
],
[
0.009252,
0.005561,
0.04356
],
[
-0.007118,
-0.001703,
-0.09027
],
[
0.006655,
0.009017,
-0.016367
],
[
0.00673,
-0.006541,
-0.039538
],
[
0.000837,
-0.001117,
-0.029968
],
[
0.007715,
-0.00697,
0.022912
],
[
-0.00788,
-0.004465,
-0.00707
],
[
-0.026265,
0.003435,
0.049738
],
[
-0.004402,
-0.008955,
0.014435
],
[
0.010659,
0.006531,
-0.019891
],
[
0.001803,
0.004195,
0.014516
],
[
0.006997,
0.004182,
-0.030504
],
[
0.000953,
0.001469,
-0.006208
],
[
0.011133,
-0.015263,
0.018772
],
[
-0.01496,
0.00137,
0.091305
],
[
-0.001128,
-0.000066,
-0.014324
],
[
0.023256,
0.004802,
-0.017026
],
[
-0.002379,
0.002464,
-0.013093
],
[
0.008781,
0.012319,
-0.044747
],
[
0.001202,
0.002632,
0.009701
],
[
0.005822,
0.00068,
0.017699
],
[
0.108717,
-0.005839,
-0.874442
],
[
-0.046276,
-0.002579,
0.027952
],
[
0.011694,
-0.008818,
-0.014088
],
[
-0.000209,
-0.006921,
0.000754
],
[
0.001421,
0.006253,
0.080104
],
[
0.013912,
-0.009505,
0.034147
],
[
0.000046,
0.006323,
-0.026601
],
[
0.002151,
0.008003,
-0.003016
],
[
-0.009079,
0.008368,
0.010209
],
[
0.010703,
-0.021731,
0.004504
],
[
0.001999,
0.000587,
-0.006787
],
[
-0.003842,
0.002701,
-0.005862
],
[
0.013604,
-0.003611,
0.093186
],
[
-0.005942,
0.033961,
0.024953
],
[
0.00856,
-0.010136,
0.029067
],
[
-0.000339,
-0.009846,
0.01005
],
[
0.014114,
-0.013476,
-0.011585
],
[
0.019755,
-0.000407,
-0.007859
],
[
0.015623,
-0.006695,
-0.021156
],
[
0.009595,
-0.00402,
0.001341
],
[
-0.018036,
0.006047,
0.001967
],
[
-0.019378,
0.001906,
0.018788
],
[
-0.016703,
-0.002396,
-0.006403
],
[
-0.019628,
0.000573,
-0.000251
],
[
-0.013098,
-0.006808,
-0.017994
],
[
-0.008852,
-0.006485,
-0.013199
],
[
-0.014505,
-0.0039,
-0.000028
],
[
-0.016492,
-0.009736,
0.0022
],
[
0.024818,
0.009015,
0.001836
],
[
0.021266,
0.00541,
0.013063
],
[
0.019544,
0.005316,
-0.008334
],
[
0.023891,
-0.002404,
-0.000014
],
[
-0.001765,
0.00897,
-0.032953
],
[
-0.020967,
-0.000176,
0.012801
],
[
-0.007983,
0.001082,
-0.01098
],
[
-0.016128,
-0.010295,
0.002699
],
[
0.023414,
-0.00592,
-0.003076
],
[
0.021809,
0.004046,
-0.019629
],
[
0.029247,
-0.001061,
0.009191
],
[
0.025945,
0.005561,
0.01899
],
[
0.007664,
-0.004616,
-0.038755
],
[
-0.001428,
-0.013364,
0.024903
],
[
0.015075,
0.000195,
-0.015918
],
[
0.014319,
-0.008893,
-0.000341
],
[
-0.021971,
-0.001392,
0.007843
],
[
-0.009144,
0.002335,
-0.018604
],
[
-0.015838,
-0.000925,
0.011357
],
[
-0.015489,
0.008072,
0.009582
],
[
-0.005256,
-0.013016,
-0.034486
],
[
0.00538,
-0.01874,
0.003614
],
[
0.010976,
-0.019774,
-0.014017
],
[
-0.009958,
-0.017866,
0.006022
],
[
0.007397,
0.023378,
0.007556
],
[
0.0031,
0.020492,
-0.013057
],
[
0.001158,
0.022643,
0.011891
],
[
-0.004739,
0.022245,
0.013808
],
[
0.00063,
0.011423,
0.000375
],
[
-0.00532,
0.007555,
-0.014089
],
[
0.017616,
0.005278,
-0.006941
],
[
-0.006598,
0.007254,
0.004211
],
[
0.000906,
-0.016688,
0.003299
],
[
0.006935,
-0.025217,
0.01638
],
[
0.006694,
-0.016429,
-0.01124
],
[
0.009902,
-0.022643,
-0.002951
],
[
-0.003383,
-0.00693,
-0.009336
],
[
-0.004083,
-0.018,
0.001952
],
[
0.002288,
-0.009742,
-0.008843
],
[
-0.002853,
-0.023778,
0.008709
],
[
0.004744,
0.02299,
0.001211
],
[
0.003512,
0.01504,
0.01865
],
[
0.000774,
0.019772,
-0.011927
],
[
0.005278,
0.023233,
-0.001453
],
[
-0.014205,
0.012718,
-0.059062
],
[
0.003357,
0.008755,
0.022451
],
[
0.00359,
0.009902,
-0.017479
],
[
-0.00272,
0.013378,
-0.000988
],
[
0.006488,
-0.017201,
0.00397
],
[
0.002146,
-0.006981,
-0.017037
],
[
0.00399,
-0.018833,
0.012654
],
[
0.00035,
-0.02254,
0.015456
]
] |
[] | null | null | null | null | null | null | 1.009126
| 0.044372
| null |
CO_2470520171455584929936402
|
2470520171455584929936402676384864643199516306487986690628171434088967862303510100576972494946937750067880089740893414586653368620691644506487840795418825
|
12928320017031237031722066083471324584890210676301120499943670358704061327479029032900676270676955288931671240209928772506485070704827134464085426333274055
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.09755,
3.32756,
0.04406
],
[
9.01544,
3.49151,
-0.042
],
[
3.17159,
9.63423,
0.01297
],
[
8.59792,
8.33033,
10.09853
],
[
9.74832,
1.85934,
5.00046
],
[
3.13845,
8.5096,
5.0223
],
[
9.53795,
8.53067,
4.97931
],
[
1.42325,
1.21577,
2.1279
],
[
7.68473,
1.16872,
2.12336
],
[
1.5293,
7.47957,
2.05774
],
[
7.79039,
7.44346,
2.11545
],
[
1.1263,
0.61649,
7.1644
],
[
7.29956,
0.57051,
7.12302
],
[
1.21171,
6.8421,
7.24832
],
[
7.45843,
6.82683,
7.06319
],
[
4.56032,
4.37058,
3.16661
],
[
10.8193,
4.47331,
2.8312
],
[
4.73849,
10.7337,
2.99777
],
[
10.97205,
10.74723,
2.77779
],
[
4.31447,
3.68642,
7.8849
],
[
10.59058,
3.64887,
8.00386
],
[
4.47404,
9.99956,
7.9827
],
[
10.72998,
9.95485,
8.02976
],
[
1.46985,
4.41876,
2.61879
],
[
7.71085,
4.35362,
2.73239
],
[
1.60296,
10.68208,
2.60666
],
[
7.84449,
10.66709,
2.61222
],
[
1.15354,
3.6973,
7.62557
],
[
7.45081,
3.68485,
7.38551
],
[
1.31029,
10.01481,
7.63716
],
[
7.55478,
9.99962,
7.51473
],
[
4.54281,
1.25991,
2.63529
],
[
10.82042,
1.26922,
2.18235
],
[
4.6887,
7.50923,
2.48026
],
[
10.91257,
7.53933,
2.27968
],
[
4.22768,
0.55227,
7.52617
],
[
10.48657,
0.49258,
7.71564
],
[
4.36908,
6.81682,
7.58063
],
[
10.60134,
6.8093,
7.57455
],
[
1.28453,
1.2091,
3.72975
],
[
7.9153,
1.16083,
3.72903
],
[
1.53079,
7.52068,
3.6818
],
[
7.87513,
7.5065,
3.73706
],
[
1.218,
0.65789,
8.78538
],
[
7.30338,
0.6759,
8.74406
],
[
1.30444,
6.88239,
8.8715
],
[
7.50867,
6.84788,
8.68754
],
[
4.57133,
4.33744,
1.54047
],
[
10.70003,
4.4919,
1.20901
],
[
4.70698,
10.69611,
1.37263
],
[
10.88371,
10.7049,
1.15483
],
[
4.21735,
3.73938,
6.29669
],
[
10.58332,
3.52818,
6.38493
],
[
4.38299,
9.94031,
6.36208
],
[
10.68666,
9.94521,
6.40432
],
[
1.71483,
5.59371,
1.62639
],
[
7.95703,
5.52816,
1.73697
],
[
1.91078,
11.88888,
1.6903
],
[
8.10889,
11.8394,
1.635
],
[
1.08535,
4.98619,
6.78975
],
[
7.40249,
4.96218,
6.54264
],
[
1.21726,
11.27916,
6.78058
],
[
7.46131,
11.26579,
6.66111
],
[
1.3794,
3.16341,
1.67641
],
[
7.57186,
3.1237,
1.76202
],
[
1.48276,
9.46055,
1.62986
],
[
7.70639,
9.41578,
1.6782
],
[
1.19935,
2.4834,
6.67197
],
[
7.6543,
2.44478,
6.45818
],
[
1.44592,
8.78871,
6.6687
],
[
7.71114,
8.78355,
6.54184
],
[
4.2677,
0.00335,
3.48695
],
[
10.5598,
0.10878,
3.19464
],
[
4.40895,
6.34516,
3.45428
],
[
10.63759,
6.38354,
3.27233
],
[
4.33803,
-0.7052,
8.426
],
[
10.60737,
-0.76434,
8.57819
],
[
4.41866,
5.54226,
8.43591
],
[
10.64616,
5.53438,
8.41714
],
[
4.68016,
2.4861,
3.56009
],
[
10.96181,
2.50576,
3.13355
],
[
4.82454,
8.76302,
3.41377
],
[
11.04703,
8.79325,
3.21024
],
[
4.12948,
1.77766,
8.51008
],
[
10.31589,
1.73406,
8.65138
],
[
4.25174,
8.03821,
8.5557
],
[
10.43279,
8.01768,
8.55719
],
[
5.81205,
1.07353,
1.76028
],
[
12.08432,
1.07444,
1.3409
],
[
5.93708,
7.32895,
1.60369
],
[
12.15648,
7.35771,
1.40632
],
[
5.45995,
0.73562,
6.61846
],
[
11.66166,
0.71603,
6.72708
],
[
5.5713,
7.00624,
6.63514
],
[
11.83843,
7.03276,
6.67845
],
[
0.17578,
4.60789,
3.4329
],
[
6.46842,
4.53028,
3.60768
],
[
0.32503,
10.85803,
3.4411
],
[
6.6106,
10.84347,
3.50039
],
[
-0.04228,
3.55909,
8.60804
],
[
6.20025,
3.49087,
8.28031
],
[
0.11578,
9.779,
8.58585
],
[
6.34498,
9.77107,
8.44986
],
[
2.66667,
4.28232,
3.58511
],
[
8.99142,
4.16073,
3.611
],
[
2.807,
10.42817,
3.57554
],
[
9.10512,
10.48558,
3.5334
],
[
2.42616,
3.7016,
8.55217
],
[
8.63257,
3.73164,
8.42306
],
[
2.56614,
10.04233,
8.58344
],
[
8.77926,
10.04045,
8.49283
],
[
3.34625,
1.47324,
1.63023
],
[
9.55535,
1.45624,
1.28187
],
[
3.46729,
7.73266,
1.51867
],
[
9.65803,
7.72158,
1.35382
],
[
2.96502,
0.48465,
6.6388
],
[
9.25474,
0.40253,
6.74557
],
[
3.11438,
6.80494,
6.63935
],
[
9.40125,
6.80082,
6.56711
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__02_2"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1003526239973634961115762
|
10035262399736349611157625734916536067828069873458030928696957491752358343898074503754139558379282340435167505027120395990037104983887867307739766734804141
| 2025-04-16T21:37:22
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -635.002948
|
[
[
-0.496227,
-0.084573,
-0.168447
],
[
-0.029558,
-0.004259,
0.003902
],
[
0.003144,
0.006036,
-0.001844
],
[
-0.002923,
0.002244,
-0.025007
],
[
0.007255,
-0.003994,
0.016709
],
[
-0.002494,
0.005463,
0.003581
],
[
0.00014,
-0.00039,
0.002622
],
[
0.027122,
-0.047403,
0.019594
],
[
0.008833,
-0.006465,
-0.00295
],
[
0.001964,
0.002211,
0.002104
],
[
-0.002463,
0.005025,
0.009542
],
[
0.013796,
0.000281,
0.000233
],
[
0.003472,
-0.006276,
0.007235
],
[
0.000271,
-0.004841,
0.012785
],
[
-0.001552,
0.004782,
0.005325
],
[
0.023226,
0.009568,
-0.005191
],
[
0.005076,
0.018836,
-0.009613
],
[
-0.001338,
0.005506,
-0.008051
],
[
0.006142,
0.003908,
-0.003463
],
[
0.001088,
0.01117,
-0.00471
],
[
0.012353,
-0.005489,
0.012332
],
[
0.004478,
-0.00125,
-0.004401
],
[
-0.003796,
-0.003686,
0.000831
],
[
0.012455,
0.022154,
0.020694
],
[
0.01051,
0.00166,
0.005871
],
[
0.004441,
-0.001653,
0.002968
],
[
0.013967,
0.007577,
0.007583
],
[
-0.004483,
-0.002765,
-0.011448
],
[
0.001067,
-0.015125,
0.003234
],
[
-0.006364,
-0.01017,
0.004318
],
[
-0.004092,
-0.003931,
0.012911
],
[
0.014277,
0.024562,
-0.008011
],
[
0.013717,
0.022847,
-0.004264
],
[
0.01321,
0.007028,
-0.001845
],
[
0.008808,
0.007598,
-0.005834
],
[
0.00781,
0.023808,
-0.025446
],
[
0.016371,
0.003691,
-0.01564
],
[
0.004665,
0.008547,
-0.013096
],
[
0.006447,
0.005634,
-0.004312
],
[
0.009699,
-0.002788,
0.038424
],
[
-0.001089,
-0.00667,
0.011943
],
[
0.001623,
-0.007989,
0.018666
],
[
-0.007581,
0.003427,
-0.005638
],
[
0.020372,
-0.002782,
-0.007999
],
[
0.015009,
-0.001575,
0.006856
],
[
0.018216,
-0.014078,
-0.00257
],
[
0.009937,
-0.00945,
-0.005404
],
[
-0.014053,
0.01277,
0.02068
],
[
-0.007193,
0.01157,
0.009388
],
[
-0.003594,
0.007065,
0.013737
],
[
-0.003199,
0.015779,
0.00466
],
[
-0.015296,
0.025418,
-0.015712
],
[
0.009481,
-0.008031,
-0.000056
],
[
-0.006321,
0.00104,
-0.006205
],
[
-0.00577,
0.005978,
-0.00053
],
[
0.012366,
0.002935,
0.015842
],
[
0.022886,
-0.013846,
0.009536
],
[
0.016987,
-0.005268,
0.012423
],
[
0.037718,
-0.000524,
0.026207
],
[
0.022823,
-0.010064,
-0.001784
],
[
0.013285,
-0.009853,
0.004212
],
[
0.00911,
-0.00603,
0.009892
],
[
-0.005593,
0.002921,
0.008255
],
[
-0.007202,
-0.029926,
0.00368
],
[
0.003546,
0.008549,
-0.010014
],
[
0.0001,
0.004976,
-0.006832
],
[
0.008479,
0.001969,
-0.002302
],
[
0.014914,
-0.016005,
0.016278
],
[
-0.000916,
-0.01308,
0.003553
],
[
-0.002833,
-0.006069,
0.008344
],
[
-0.014922,
-0.006007,
0.004572
],
[
0.041492,
0.033518,
-0.023753
],
[
0.043715,
-0.01379,
-0.001514
],
[
0.013744,
0.008913,
-0.007202
],
[
0.019512,
0.002682,
0.000394
],
[
0.008109,
-0.000595,
0.003725
],
[
0.003172,
-0.011522,
0.004137
],
[
-0.00108,
-0.009123,
0.011989
],
[
-0.000469,
-0.000595,
0.002584
],
[
0.017681,
0.019357,
0.004509
],
[
-0.008389,
0.013045,
0.00076
],
[
0.011452,
0.009788,
-0.00838
],
[
0.009254,
0.006097,
-0.000151
]
] |
[] | null | null | null | null | null | null | 0.530818
| 0.024299
| null |
CO_7017631182705959594123086
|
7017631182705959594123086861070576842329008733487640661691145103658909478640119069594806168134939271018602268393210779313684962399226187822771937287893923
|
9176520099424187050280627900527657246138587661770297935024514901862441444334476098676933507229802058190064436032533460371213197176465851754058962349953412
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
4.85215,
6.13377,
7.24768
],
[
9.57058,
-0.2206,
8.05704
],
[
17.1319,
6.46664,
0.23576
],
[
2.14156,
6.69172,
4.00771
],
[
5.10999,
-0.07176,
3.98434
],
[
9.96262,
-0.18929,
4.12661
],
[
16.70371,
6.43131,
4.1647
],
[
3.40108,
3.26853,
0.06966
],
[
8.70565,
3.22069,
8.03789
],
[
13.12575,
3.15131,
0.1478
],
[
17.96879,
3.02873,
0.28928
],
[
4.61162,
5.06313,
2.5355
],
[
9.52414,
5.04053,
2.40867
],
[
14.34576,
4.95277,
2.52097
],
[
19.18147,
4.85672,
2.6814
],
[
2.65799,
1.60244,
5.45974
],
[
7.48006,
1.3745,
5.6207
],
[
12.3122,
1.2938,
5.77164
],
[
17.14521,
1.21875,
5.89829
],
[
20.21996,
2.13919,
2.25186
],
[
5.76455,
2.45456,
1.98466
],
[
10.59091,
2.3571,
2.08986
],
[
15.41555,
2.30198,
2.20497
],
[
6.45293,
4.07246,
6.04137
],
[
11.23332,
3.94421,
6.08846
],
[
16.07767,
3.89726,
6.20943
],
[
20.91935,
3.84369,
6.31954
],
[
3.50673,
5.38863,
3.5235
],
[
8.4124,
5.40292,
3.3666
],
[
13.32022,
5.38325,
3.562
],
[
18.09323,
5.2106,
3.69161
],
[
3.75888,
1.28034,
4.47281
],
[
8.55753,
1.02933,
4.6049
],
[
13.34118,
0.86507,
4.7345
],
[
18.29033,
0.85584,
4.97902
],
[
1.54045,
0.53527,
5.52784
],
[
6.2334,
0.50631,
5.51961
],
[
11.0282,
0.43549,
5.78692
],
[
15.89878,
0.29969,
5.83849
],
[
5.80673,
6.01788,
2.53517
],
[
10.77908,
5.9514,
2.44747
],
[
15.63058,
5.80759,
2.51151
],
[
20.40423,
5.76317,
2.78257
],
[
1.01926,
1.33601,
2.92698
],
[
6.00203,
1.23393,
2.82974
],
[
10.79811,
1.19729,
3.0189
],
[
15.63558,
1.07364,
3.05786
],
[
6.2043,
5.32869,
5.20878
],
[
11.02569,
5.17443,
5.23544
],
[
15.85946,
5.05423,
5.27853
],
[
20.66378,
5.03944,
5.44837
],
[
2.16535,
2.96856,
1.46497
],
[
7.09459,
3.04598,
1.52034
],
[
11.92939,
2.89065,
1.60588
],
[
16.74209,
2.89575,
1.75375
],
[
5.0723,
3.7107,
6.59447
],
[
9.89965,
3.36535,
6.53879
],
[
14.73858,
3.35838,
6.69106
],
[
19.61054,
3.26303,
6.83537
],
[
4.0894,
4.96047,
1.07784
],
[
9.17334,
4.94081,
0.90706
],
[
13.80671,
4.82662,
1.09059
],
[
18.63884,
4.81814,
1.22686
],
[
3.17574,
1.64416,
6.9332
],
[
8.01742,
1.43515,
7.07221
],
[
12.84669,
1.42591,
7.20282
],
[
17.47583,
1.32196,
7.4038
],
[
4.782,
2.1676,
0.83555
],
[
9.6201,
1.98795,
0.92849
],
[
14.49272,
1.92006,
1.01094
],
[
19.23468,
1.82867,
1.11785
],
[
2.57647,
4.47755,
7.13129
],
[
7.41626,
4.41051,
7.18674
],
[
12.159,
4.31862,
7.2836
],
[
17.05145,
4.26619,
7.36527
],
[
5.08572,
3.58009,
2.93628
],
[
9.90629,
3.54884,
2.91293
],
[
14.68539,
3.44357,
3.04402
],
[
19.59158,
3.35596,
3.09797
],
[
2.12353,
3.04458,
5.07755
],
[
7.05875,
2.89091,
5.17982
],
[
11.95791,
2.7996,
5.24828
],
[
16.76441,
2.70494,
5.38268
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__05_128"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_1003616566292929893886408
|
10036165662929298938864081648603766410668250974116386471443197660758827073818743289899345238107062682567876759928711222405665175623890725656530068503262631
| 2025-04-16T18:46:38
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.644731
|
[
[
-0.0096,
0.002498,
-0.003334
],
[
-0.002782,
-0.007607,
-0.00676
],
[
-0.009418,
0.008981,
0.000795
],
[
-0.013258,
0.018471,
0.001735
],
[
0.083038,
0.078997,
-0.011971
],
[
0.012924,
-0.015339,
0.001165
],
[
0.011545,
-0.028655,
-0.013167
],
[
-0.00407,
-0.011749,
-0.084134
],
[
-0.012023,
0.006719,
-0.224628
],
[
-0.000758,
0.011826,
-0.003321
],
[
-0.00758,
0.000802,
0.064465
],
[
0.012535,
-0.009289,
0.096401
],
[
-0.001424,
0.041133,
-0.046753
],
[
0.027611,
0.008505,
0.000026
],
[
-0.021521,
-0.044116,
-0.031247
],
[
-0.00374,
0.021278,
-0.054409
],
[
0.00315,
-0.008605,
0.061185
],
[
-0.015315,
-0.031097,
-0.001447
],
[
0.011395,
-0.000236,
-0.002231
],
[
0.002793,
-0.003343,
-0.045611
],
[
-0.020584,
-0.0023,
-0.00317
],
[
-0.017056,
-0.014317,
-0.003385
],
[
0.025271,
0.00048,
-0.009104
],
[
0.013395,
0.000785,
0.080115
],
[
-0.040734,
0.001891,
0.04096
],
[
0.007922,
-0.022343,
0.022118
],
[
-0.028636,
0.015426,
-0.033442
],
[
-0.018665,
-0.002041,
-0.016804
],
[
0.055217,
-0.021022,
-0.042134
],
[
0.010119,
-0.023047,
0.01091
],
[
-0.014705,
0.014297,
-0.009395
],
[
0.069703,
0.024446,
0.017704
],
[
-0.025045,
0.017901,
0.000286
],
[
-0.003446,
-0.023173,
0.042715
],
[
-0.010863,
-0.006128,
0.012748
],
[
0.024415,
-0.035395,
-0.021726
],
[
-0.00625,
-0.004945,
-0.026018
],
[
-0.041838,
0.06145,
-0.018525
],
[
0.004263,
-0.002365,
-0.008171
],
[
0.024527,
-0.000871,
0.061154
],
[
0.000165,
-0.009262,
0.210841
],
[
-0.007999,
0.001448,
0.010995
],
[
0.003077,
-0.000271,
-0.058789
],
[
-0.007554,
-0.000803,
-0.065608
],
[
0.003004,
-0.003928,
0.038039
],
[
-0.000351,
-0.001001,
0.008592
],
[
0.006669,
0.007817,
0.029496
],
[
-0.012138,
0.006149,
0.057401
],
[
-0.004256,
-0.006119,
-0.058394
],
[
-0.00128,
0.00647,
-0.002528
],
[
-0.007364,
0.00481,
0.005047
],
[
0.003336,
-0.00535,
0.043579
],
[
0.014281,
0.008096,
-0.00464
],
[
-0.001157,
-0.002231,
-0.00007
],
[
0.000497,
-0.009506,
0.00294
],
[
-0.012348,
0.004282,
-0.007752
],
[
-0.000551,
0.011105,
-0.027223
],
[
0.00253,
0.019667,
-0.015086
],
[
-0.006848,
-0.017927,
0.030866
],
[
-0.010054,
-0.015115,
0.019477
],
[
-0.014665,
0.060455,
-0.007481
],
[
-0.012567,
0.016527,
-0.007193
],
[
-0.014624,
-0.05575,
0.009623
],
[
-0.000843,
-0.014992,
-0.016089
],
[
-0.003771,
-0.012907,
-0.004471
],
[
-0.005303,
-0.003313,
-0.000104
],
[
-0.007106,
0.008251,
0.007269
],
[
0.027359,
0.028843,
0.02201
],
[
0.004992,
-0.03208,
-0.00004
],
[
0.009978,
-0.004033,
0.001623
],
[
0.016291,
0.024394,
0.003026
],
[
-0.001504,
0.057997,
-0.020404
],
[
-0.010257,
-0.010961,
0.020327
],
[
-0.003252,
0.013214,
-0.012744
],
[
-0.000281,
0.016522,
-0.017925
],
[
0.016836,
0.019833,
-0.009873
],
[
0.025725,
0.003167,
-0.016382
],
[
0.014343,
-0.048077,
0.034355
],
[
0.017777,
-0.000222,
0.004809
],
[
-0.011947,
-0.0669,
-0.046901
],
[
-0.012048,
-0.006216,
0.017296
],
[
0.00222,
0.017564,
-0.003496
],
[
-0.001349,
-0.001995,
-0.0068
],
[
-0.006339,
0.008638,
0.016435
],
[
-0.003955,
0.003882,
-0.009832
],
[
-0.007517,
-0.010842,
0.003194
],
[
-0.014641,
-0.001948,
0.003099
],
[
-0.068294,
0.004784,
0.032729
],
[
0.010548,
0.001915,
0.005955
],
[
0.015319,
-0.005814,
-0.017903
],
[
0.003291,
0.000181,
-0.019713
],
[
-0.033476,
0.008394,
0.019244
],
[
-0.002137,
0.026787,
-0.02931
],
[
0.050914,
0.011533,
-0.012635
],
[
-0.026606,
0.011362,
0.014969
],
[
0.005513,
-0.019501,
-0.001294
],
[
0.023434,
0.001118,
-0.029479
],
[
-0.015425,
0.006301,
0.004689
],
[
0.017198,
0.002842,
0.002099
],
[
0.029638,
-0.013657,
-0.001755
],
[
-0.046532,
-0.014824,
0.047219
],
[
-0.017354,
-0.017753,
0.005431
],
[
0.041824,
-0.016053,
-0.022962
],
[
-0.038502,
0.001739,
-0.024139
],
[
-0.009003,
0.0069,
-0.008729
],
[
-0.004642,
0.002961,
-0.003233
],
[
0.003306,
-0.009971,
0.017654
],
[
0.02034,
0.010586,
0.024688
],
[
0.020315,
0.001782,
0.015259
],
[
0.00947,
0.007976,
0.000306
],
[
-0.012575,
0.015158,
-0.012203
],
[
-0.000387,
-0.001776,
-0.013507
],
[
-0.004955,
-0.000559,
0.024047
],
[
-0.028766,
0.003276,
-0.021345
],
[
0.000565,
0.007898,
-0.01023
],
[
0.006006,
-0.014474,
0.011406
],
[
0.000057,
-0.017363,
-0.000364
],
[
-0.003725,
-0.014846,
0.019578
],
[
0.018914,
-0.012193,
0.009421
]
] |
[] | null | null | null | null | null | null | 0.22505
| 0.036756
| null |
CO_6077362704540556441828822
|
6077362704540556441828822542990246415618903501217629812082689165123059786314165937435795494664123005678165013500145426683046109236429274671384367655065393
|
3750627076646274394198493200749945830734150077914359546441644997244452969303752858440803079186072683916461013607354853914588655386762266129564081161704060
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.20406,
3.23773,
0.07395
],
[
8.42871,
2.09874,
10.11842
],
[
3.23907,
9.50452,
0.02104
],
[
8.70542,
8.23977,
10.09966
],
[
11.66698,
1.83743,
5.01401
],
[
3.03879,
8.61117,
5.05268
],
[
9.42516,
8.61411,
4.96633
],
[
1.33814,
1.26223,
2.14538
],
[
7.62482,
1.18536,
2.14845
],
[
1.48646,
7.5136,
2.09913
],
[
7.74856,
7.45747,
2.0681
],
[
1.21212,
0.51932,
7.322
],
[
7.38648,
0.60557,
6.98578
],
[
1.20715,
6.79839,
7.23967
],
[
7.45061,
6.82982,
7.0734
],
[
4.5401,
4.37322,
3.187
],
[
10.75618,
4.50959,
2.79054
],
[
4.71924,
10.72972,
3.00562
],
[
10.96455,
10.76549,
2.79249
],
[
4.32657,
3.68201,
7.89986
],
[
10.56851,
3.62857,
7.96236
],
[
4.45741,
10.004,
8.00724
],
[
10.6998,
9.95253,
8.00656
],
[
1.42646,
4.41253,
2.62991
],
[
7.67803,
4.4059,
2.67232
],
[
1.5838,
10.71002,
2.6107
],
[
7.82324,
10.68103,
2.5834
],
[
1.12559,
3.64614,
7.61249
],
[
7.41602,
3.70309,
7.40347
],
[
1.32293,
9.99598,
7.68248
],
[
7.55384,
9.9988,
7.48786
],
[
4.50383,
1.26848,
2.679
],
[
10.74635,
1.27123,
2.14515
],
[
4.64852,
7.50861,
2.52206
],
[
10.89995,
7.5626,
2.29516
],
[
4.28733,
0.55064,
7.55598
],
[
10.43765,
0.4778,
7.69248
],
[
4.34679,
6.80333,
7.56956
],
[
10.60563,
6.79882,
7.54447
],
[
1.05744,
1.29837,
3.74294
],
[
7.80555,
1.13987,
3.72603
],
[
1.47434,
7.56147,
3.72321
],
[
7.85896,
7.49414,
3.68923
],
[
1.28352,
0.55294,
8.94674
],
[
7.40115,
0.67691,
8.60883
],
[
1.2893,
6.84106,
8.86385
],
[
7.49604,
6.8686,
8.69822
],
[
4.55255,
4.35068,
1.55803
],
[
10.67266,
4.55693,
1.16751
],
[
4.67801,
10.68951,
1.38002
],
[
10.88996,
10.73375,
1.1684
],
[
4.28062,
3.71829,
6.30894
],
[
10.64326,
3.46672,
6.34687
],
[
4.35114,
9.95911,
6.38742
],
[
10.68588,
9.93872,
6.38038
],
[
1.60195,
5.63312,
1.69101
],
[
7.82088,
5.56139,
1.63142
],
[
1.83258,
11.94054,
1.72336
],
[
8.02465,
11.87709,
1.62561
],
[
1.1663,
4.92059,
6.75963
],
[
7.47272,
4.98231,
6.55991
],
[
1.43027,
11.23641,
6.78236
],
[
7.64841,
11.25794,
6.62428
],
[
1.37474,
3.19495,
1.63834
],
[
7.60161,
3.13446,
1.74611
],
[
1.50599,
9.49184,
1.62731
],
[
7.73421,
9.43527,
1.63346
],
[
1.01467,
2.4111,
6.65007
],
[
7.44111,
2.47458,
6.4748
],
[
1.36522,
8.76368,
6.72226
],
[
7.59738,
8.77584,
6.50848
],
[
4.28334,
-0.00223,
3.52027
],
[
10.64693,
0.13423,
3.2075
],
[
4.40761,
6.33177,
3.48451
],
[
10.70514,
6.39619,
3.28338
],
[
4.25518,
-0.70231,
8.46982
],
[
10.35268,
-0.77479,
8.56946
],
[
4.26956,
5.54219,
8.44441
],
[
10.54882,
5.51808,
8.37865
],
[
4.63651,
2.49332,
3.60663
],
[
10.82498,
2.5466,
3.04869
],
[
4.75033,
8.76248,
3.45635
],
[
10.98271,
8.81557,
3.22901
],
[
4.29959,
1.77525,
8.54511
],
[
10.3849,
1.72217,
8.63668
],
[
4.30388,
8.02903,
8.54527
],
[
10.54532,
8.00164,
8.54758
],
[
5.7574,
1.14113,
1.764
],
[
12.01389,
1.14259,
1.28715
],
[
5.87873,
7.39745,
1.61335
],
[
12.13674,
7.45479,
1.39945
],
[
5.50351,
0.58918,
6.61669
],
[
11.75145,
0.47461,
6.84463
],
[
5.56628,
6.9029,
6.64315
],
[
11.84385,
6.91447,
6.63503
],
[
0.12722,
4.47581,
3.47573
],
[
6.44457,
4.52666,
3.57278
],
[
0.31414,
10.82156,
3.4741
],
[
6.59373,
10.78476,
3.48957
],
[
-0.06416,
3.61087,
8.60243
],
[
6.19372,
3.65988,
8.35886
],
[
0.08567,
9.9385,
8.58942
],
[
6.32905,
9.89198,
8.41734
],
[
2.63125,
4.28173,
3.58696
],
[
8.96745,
4.35932,
3.52947
],
[
2.7894,
10.48054,
3.58383
],
[
9.08675,
10.53595,
3.50343
],
[
2.40895,
3.5165,
8.49821
],
[
8.63177,
3.64875,
8.40085
],
[
2.55369,
9.9412,
8.65366
],
[
8.7649,
9.89525,
8.47677
],
[
3.28901,
1.46696,
1.69882
],
[
9.47459,
1.37309,
1.26047
],
[
3.41884,
7.69337,
1.56224
],
[
9.64413,
7.68649,
1.36559
],
[
3.01093,
0.61573,
6.68659
],
[
9.32839,
0.57419,
6.61497
],
[
3.10507,
6.86061,
6.61371
],
[
9.38928,
6.89813,
6.56289
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__04_0"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1003758252804106951025007
|
10037582528041069510250076846854062030406152126899188606613358843875914516949692535699331784609620711825755808264667528689399361601170876862285069862811536
| 2025-04-16T16:49:48
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.838064
|
[
[
0.005069,
-0.000148,
0.006714
],
[
0.015816,
-0.00368,
0.001175
],
[
0.021014,
-0.024926,
0.003029
],
[
0.014603,
-0.019043,
-0.002683
],
[
-0.063175,
-0.082266,
0.003982
],
[
-0.016043,
0.025524,
0.001102
],
[
-0.014267,
0.016699,
0.000035
],
[
-0.005775,
-0.004924,
-0.002796
],
[
0.002787,
0.006807,
-0.031625
],
[
-0.006452,
-0.000448,
0.007443
],
[
-0.004943,
0.000268,
0.001059
],
[
0.005948,
0.008877,
0.00401
],
[
0.004735,
-0.000442,
-0.004259
],
[
0.002866,
0.005973,
-0.003739
],
[
0.000966,
-0.002645,
0.003641
],
[
0.002123,
0.003419,
0.00371
],
[
0.00628,
-0.001732,
0.021282
],
[
-0.00224,
-0.001438,
-0.005783
],
[
0.00062,
-0.004879,
-0.006648
],
[
-0.003269,
0.00238,
-0.008919
],
[
-0.001297,
0.004057,
-0.008606
],
[
0.001585,
0.00232,
0.00438
],
[
0.003388,
0.000853,
-0.003025
],
[
-0.006169,
-0.007918,
0.022916
],
[
0.000572,
0.000337,
-0.003514
],
[
0.000738,
0.000311,
-0.0085
],
[
-0.003782,
-0.002312,
-0.010582
],
[
0.006877,
0.004573,
-0.007506
],
[
-0.001939,
0.004284,
0.007736
],
[
0.00136,
0.001823,
0.010988
],
[
0.004263,
-0.000401,
0.004194
],
[
0.001851,
0.002574,
-0.007224
],
[
-0.008865,
-0.007138,
-0.015152
],
[
-0.00606,
-0.003958,
0.004779
],
[
0.001211,
0.001577,
-0.000216
],
[
0.002412,
0.002958,
0.011786
],
[
0.005377,
0.00389,
-0.008003
],
[
0.003965,
0.004272,
-0.002016
],
[
0.002467,
0.004071,
-0.007888
],
[
-0.006589,
-0.022157,
0.001019
],
[
0.000636,
-0.000481,
0.013041
],
[
-0.005585,
0.010497,
0.002698
],
[
-0.003866,
0.003464,
-0.003175
],
[
-0.003219,
0.017505,
0.003401
],
[
0.017494,
-0.005211,
0.004825
],
[
0.001191,
0.012959,
0.00678
],
[
0.001832,
-0.003731,
-0.005785
],
[
-0.000325,
0.00629,
0.004512
],
[
0.013572,
-0.008252,
-0.004833
],
[
-0.000726,
0.002302,
-0.002635
],
[
-0.001412,
-0.00403,
-0.004484
],
[
0.003105,
-0.001086,
0.014374
],
[
-0.008914,
0.007431,
-0.002324
],
[
-0.003657,
0.005387,
0.005038
],
[
0.002617,
-0.002852,
-0.001429
],
[
-0.047978,
-0.003158,
0.024498
],
[
-0.022172,
0.004138,
-0.002091
],
[
-0.020318,
-0.002189,
-0.012146
],
[
-0.027917,
-0.015486,
0.000817
],
[
0.019175,
0.014583,
0.011436
],
[
0.00302,
0.004728,
0.000247
],
[
0.002549,
0.004666,
0.014547
],
[
0.011152,
0.002483,
-0.004743
],
[
0.010418,
-0.004685,
0.016283
],
[
0.022154,
0.002254,
0.000334
],
[
0.022258,
-0.004712,
-0.000848
],
[
0.008133,
0.004994,
-0.006002
],
[
0.002216,
0.013018,
-0.012151
],
[
-0.000175,
-0.012071,
0.004193
],
[
-0.006138,
0.007666,
0.005139
],
[
-0.001942,
-0.003712,
0.005345
],
[
0.025606,
0.003895,
-0.00713
],
[
0.012431,
-0.007965,
-0.006491
],
[
0.024249,
-0.001887,
0.006766
],
[
0.035011,
-0.008225,
-0.006012
],
[
-0.002655,
0.004415,
0.009748
],
[
0.009234,
0.005377,
-0.011493
],
[
-0.005628,
0.010235,
-0.001462
],
[
-0.002025,
0.009788,
-0.001326
],
[
-0.014759,
-0.001562,
-0.006069
],
[
-0.033232,
-0.003888,
-0.00959
],
[
-0.024672,
0.002426,
-0.002928
],
[
-0.014793,
-0.001138,
0.002227
],
[
0.005845,
-0.000241,
0.005843
],
[
0.003268,
0.001729,
-0.010005
],
[
0.013871,
0.003958,
0.001598
],
[
0.004969,
-0.000808,
-0.007521
],
[
-0.020761,
0.023016,
-0.001618
],
[
-0.00353,
0.013427,
-0.00598
],
[
-0.009695,
0.019511,
-0.000142
],
[
-0.005312,
0.028831,
-0.004084
],
[
0.011375,
-0.005319,
0.007862
],
[
0.003371,
0.008983,
-0.009416
],
[
0.005462,
-0.003252,
-0.003177
],
[
0.003504,
-0.001729,
0.001884
],
[
-0.007937,
-0.041604,
0.028683
],
[
-0.000659,
-0.019396,
-0.000875
],
[
-0.000393,
-0.017187,
-0.008343
],
[
0.003999,
-0.023622,
-0.007334
],
[
0.0063,
0.005014,
-0.011802
],
[
0.000411,
0.005868,
0.006385
],
[
0.000805,
0.001737,
0.008619
],
[
0.000546,
0.01237,
0.002756
],
[
0.011209,
0.020574,
0.00781
],
[
0.010796,
0.02664,
-0.00456
],
[
0.000321,
0.024329,
-0.002342
],
[
-0.006785,
0.010921,
-0.014175
],
[
-0.006136,
-0.005418,
-0.002573
],
[
0.003109,
0.001254,
0.010383
],
[
0.001828,
-0.007184,
0.00582
],
[
0.007549,
-0.001005,
0.005534
],
[
0.00357,
-0.016165,
0.001595
],
[
-0.006723,
-0.02534,
-0.016583
],
[
-0.006257,
-0.030677,
0.003729
],
[
-0.002805,
-0.017704,
0.005193
],
[
0.003777,
0.003094,
0.004257
],
[
0.004218,
0.003228,
-0.012485
],
[
-0.002186,
0.018042,
0.000754
],
[
0.005092,
0.002556,
-0.003087
]
] |
[] | null | null | null | null | null | null | 0.103801
| 0.016145
| null |
CO_2827901334811912162238088
|
282790133481191216223808834711533353828058139455689619266355635414732946923386548718355547988567773388829376653521955167925488189209385044383372278721969
|
7950607034324771835585678170504976451191115079270294994502452415726776019530586174659015821390854266839262409057147501810568796285318437295566140195337053
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.46007,
2.89688,
0.01133
],
[
8.72182,
1.73741,
10.02702
],
[
3.52616,
9.17572,
-0.01129
],
[
8.98275,
7.93656,
10.04853
],
[
-0.16931,
2.60006,
5.10112
],
[
2.70906,
8.99672,
5.13301
],
[
9.08966,
8.96934,
5.03639
],
[
1.32304,
1.28237,
2.11196
],
[
7.56617,
1.24783,
2.1445
],
[
1.44644,
7.55433,
2.11818
],
[
7.7007,
7.51289,
2.08312
],
[
1.18936,
0.46759,
7.31868
],
[
7.3905,
0.55619,
6.92919
],
[
1.22724,
6.76593,
7.27347
],
[
7.4681,
6.77923,
7.07285
],
[
4.52999,
4.33748,
3.14048
],
[
10.7226,
4.41629,
2.78545
],
[
4.72024,
10.68133,
2.98811
],
[
10.96199,
10.6902,
2.80706
],
[
4.3028,
3.75143,
7.94291
],
[
10.567,
3.69832,
7.95579
],
[
4.44222,
10.05342,
8.04878
],
[
10.71226,
9.99667,
7.98208
],
[
1.43358,
4.41457,
2.54702
],
[
7.63062,
4.40511,
2.55034
],
[
1.57333,
10.71174,
2.50126
],
[
7.81111,
10.69363,
2.48181
],
[
1.19769,
3.69191,
7.87127
],
[
7.41443,
3.67361,
7.43547
],
[
1.28386,
9.95315,
7.82594
],
[
7.54627,
10.00361,
7.58951
],
[
4.48827,
1.24253,
2.66979
],
[
10.73129,
1.24627,
2.35946
],
[
4.60209,
7.50185,
2.62365
],
[
10.85849,
7.52488,
2.40852
],
[
4.25673,
0.52582,
7.4689
],
[
10.50233,
0.55188,
7.4381
],
[
4.36757,
6.84678,
7.47992
],
[
10.60573,
6.81209,
7.45218
],
[
1.22334,
1.34438,
3.73286
],
[
7.65441,
1.21198,
3.73262
],
[
1.46686,
7.62824,
3.74109
],
[
7.82448,
7.56501,
3.70181
],
[
1.22123,
0.46027,
8.94523
],
[
7.40715,
0.57143,
8.55616
],
[
1.29463,
6.7958,
8.89822
],
[
7.50304,
6.80212,
8.69858
],
[
4.5076,
4.29879,
1.51549
],
[
10.688,
4.39599,
1.16013
],
[
4.67368,
10.63126,
1.36405
],
[
10.88768,
10.64673,
1.18402
],
[
4.17597,
3.77626,
6.35708
],
[
10.73617,
3.65034,
6.34151
],
[
4.32127,
10.03281,
6.42932
],
[
10.71789,
9.94284,
6.35745
],
[
1.36112,
5.6837,
1.68323
],
[
7.58338,
5.64796,
1.62364
],
[
1.57768,
11.97617,
1.64114
],
[
7.81307,
11.95499,
1.60802
],
[
1.34186,
4.86689,
6.8799
],
[
7.636,
4.93238,
6.58008
],
[
1.46945,
11.14021,
6.8563
],
[
7.79963,
11.1689,
6.61214
],
[
1.5393,
3.20799,
1.55334
],
[
7.6822,
3.17334,
1.56981
],
[
1.69627,
9.48746,
1.53316
],
[
7.89654,
9.46708,
1.50904
],
[
1.13345,
2.42793,
6.95152
],
[
7.29376,
2.44102,
6.52148
],
[
1.17814,
8.72461,
6.86292
],
[
7.42552,
8.74872,
6.65827
],
[
4.49948,
-0.04579,
3.50315
],
[
10.76095,
-0.00003,
3.25711
],
[
4.5953,
6.25675,
3.50817
],
[
10.8772,
6.27316,
3.2909
],
[
4.1004,
-0.62774,
8.50851
],
[
10.38939,
-0.68302,
8.35354
],
[
4.14489,
5.64182,
8.42635
],
[
10.34712,
5.59275,
8.35991
],
[
4.43842,
2.4609,
3.61029
],
[
10.71176,
2.47311,
3.33245
],
[
4.50166,
8.74491,
3.57346
],
[
10.7616,
8.75137,
3.37421
],
[
4.32921,
1.80468,
8.38421
],
[
10.53692,
1.75757,
8.44391
],
[
4.48466,
8.0728,
8.45301
],
[
10.69187,
8.02679,
8.43759
],
[
5.70085,
1.34422,
1.69967
],
[
11.95463,
1.35039,
1.42406
],
[
5.81603,
7.67173,
1.68597
],
[
12.0798,
7.68687,
1.48473
],
[
5.48859,
0.39609,
6.56795
],
[
11.79941,
0.56986,
6.56039
],
[
5.59825,
6.72479,
6.57789
],
[
11.87563,
6.6851,
6.59702
],
[
0.14813,
4.25733,
3.43314
],
[
6.42285,
4.30262,
3.49355
],
[
0.3306,
10.5607,
3.40439
],
[
6.6031,
10.53631,
3.42237
],
[
-0.08274,
3.79726,
8.72311
],
[
6.16294,
3.80363,
8.35112
],
[
0.04657,
10.04998,
8.72335
],
[
6.31764,
10.13333,
8.49567
],
[
2.61832,
4.41813,
3.53236
],
[
8.91624,
4.43722,
3.40974
],
[
2.78,
10.68718,
3.50175
],
[
9.0612,
10.68417,
3.42927
],
[
2.44624,
3.55432,
8.79521
],
[
8.6249,
3.49691,
8.42841
],
[
2.54511,
9.79637,
8.74143
],
[
8.78387,
9.81604,
8.53994
],
[
3.2625,
1.26301,
1.68405
],
[
9.46606,
1.30075,
1.44829
],
[
3.38078,
7.5104,
1.63637
],
[
9.61484,
7.51869,
1.45311
],
[
2.9757,
0.56777,
6.59851
],
[
9.2994,
0.66289,
6.48205
],
[
3.10601,
7.03555,
6.56902
],
[
9.39428,
7.04298,
6.48637
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__06_78"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1003882417814378977010131
|
10038824178143789770101313080114251597623440073969657971454753532271715985127461550961762179795776738771553904664575321630542467306297335553228484297228530
| 2025-04-16T17:19:02
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -634.934193
|
[
[
0.379263,
0.124297,
0.244153
],
[
-0.005804,
0.000158,
-0.004718
],
[
0.022199,
0.003265,
-0.001119
],
[
-0.004675,
0.007685,
-0.006724
],
[
-0.004601,
-0.003612,
0.006462
],
[
-0.00386,
-0.000144,
0.004327
],
[
-0.001071,
-0.001921,
0.001409
],
[
-0.011637,
0.023126,
-0.026685
],
[
-0.008637,
0.000068,
-0.009823
],
[
-0.000441,
-0.000839,
0.002582
],
[
-0.001155,
0.005166,
0.007712
],
[
-0.016716,
-0.004672,
-0.011199
],
[
-0.0102,
-0.005759,
0.002262
],
[
-0.000524,
-0.00269,
0.006605
],
[
-0.009609,
0.00262,
0.009216
],
[
-0.01222,
-0.018924,
0.000619
],
[
-0.009415,
-0.005709,
-0.002507
],
[
0.01198,
0.004576,
-0.014368
],
[
0.007231,
0.008622,
-0.00596
],
[
0.012686,
-0.000494,
0.008098
],
[
-0.019202,
-0.020979,
-0.00834
],
[
-0.012924,
-0.023255,
0.014145
],
[
-0.001577,
-0.009431,
0.006051
],
[
-0.015879,
0.001199,
-0.009133
],
[
0.000329,
0.014664,
-0.010684
],
[
-0.001185,
0.019884,
-0.010651
],
[
-0.0102,
-0.007588,
-0.001732
],
[
-0.004877,
-0.013564,
-0.01635
],
[
-0.005295,
0.001302,
-0.011767
],
[
-0.00594,
-0.016746,
0.004169
],
[
0.003045,
-0.01874,
0.004757
],
[
-0.005395,
-0.013637,
0.01382
],
[
0.002302,
0.000663,
-0.010475
],
[
-0.00166,
0.015819,
0.004229
],
[
-0.005871,
0.015074,
0.001264
],
[
-0.033108,
0.011125,
-0.033383
],
[
-0.00245,
-0.00011,
0.00628
],
[
-0.010947,
0.003648,
-0.015085
],
[
-0.00596,
0.00288,
0.000908
],
[
-0.011207,
0.005335,
-0.034271
],
[
0.009303,
-0.002019,
0.004476
],
[
0.0033,
-0.006775,
0.014551
],
[
-0.007922,
0.005998,
0.010104
],
[
0.00162,
-0.009587,
-0.014867
],
[
-0.000411,
0.002026,
0.001399
],
[
0.007295,
0.010469,
-0.028373
],
[
0.009906,
-0.004112,
-0.013674
],
[
-0.012364,
-0.016743,
-0.020074
],
[
-0.011148,
0.002787,
0.018882
],
[
-0.010834,
-0.005239,
0.023037
],
[
-0.000653,
0.002159,
-0.000681
],
[
0.001215,
-0.002493,
-0.009973
],
[
-0.027427,
-0.003725,
-0.028198
],
[
-0.007386,
0.006672,
-0.015321
],
[
-0.006856,
0.00482,
-0.004812
],
[
-0.003203,
-0.056767,
-0.018371
],
[
0.002853,
-0.000265,
0.001261
],
[
0.005767,
-0.002428,
0.016319
],
[
-0.005108,
-0.000176,
-0.011602
],
[
0.010564,
0.008339,
-0.034288
],
[
-0.003734,
-0.002092,
-0.004526
],
[
0.002138,
-0.008051,
0.012845
],
[
-0.001388,
-0.004941,
0.00823
],
[
-0.025928,
-0.012308,
0.003612
],
[
0.004254,
-0.003036,
-0.005138
],
[
-0.006059,
0.010144,
-0.005618
],
[
-0.005075,
0.005161,
0.001081
],
[
-0.031172,
-0.047221,
0.006548
],
[
-0.01333,
-0.000566,
0.002693
],
[
-0.008187,
-0.005884,
0.005139
],
[
-0.019769,
0.009247,
-0.008295
],
[
-0.028461,
-0.005896,
-0.00714
],
[
-0.027676,
0.02283,
-0.001535
],
[
0.006307,
0.004305,
-0.000679
],
[
0.010571,
0.00619,
0.007926
],
[
-0.0126,
-0.007786,
-0.020401
],
[
-0.009608,
-0.000408,
-0.000351
],
[
-0.00372,
-0.011142,
0.008259
],
[
0.014372,
-0.002053,
0.004133
],
[
-0.002792,
0.0005,
-0.001466
],
[
0.013916,
0.003732,
0.003744
],
[
0.003369,
0.007386,
-0.007077
],
[
0.001268,
0.006583,
0.004126
]
] |
[] | null | null | null | null | null | null | 0.467868
| 0.02287
| null |
CO_3143675372248004853328946
|
3143675372248004853328946802940733050209655520802453453576385300496732200608225591776713780086385538218875734249930579030934609230097064883237691202828391
|
570625562799886453757833642095557141667099103550280531169392867730996111387377393788779296451722160556892843405245896850505211030086297223560649783167216
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
5.48861,
6.23223,
7.53894
],
[
9.59911,
-0.21637,
8.06188
],
[
17.10909,
6.46207,
0.23284
],
[
21.54486,
6.34151,
4.27652
],
[
5.09886,
-0.07483,
3.98222
],
[
9.96339,
-0.18945,
4.12992
],
[
16.70254,
6.43573,
4.15874
],
[
3.37179,
3.29979,
0.05074
],
[
8.70095,
3.22379,
8.04438
],
[
13.12761,
3.15326,
0.1454
],
[
17.97071,
3.02633,
0.26481
],
[
4.5998,
5.06312,
2.5223
],
[
9.52307,
5.05011,
2.40906
],
[
14.34636,
4.96572,
2.50717
],
[
19.18068,
4.85626,
2.66382
],
[
2.62304,
1.56383,
5.47092
],
[
7.47369,
1.3612,
5.63995
],
[
12.3099,
1.28607,
5.78195
],
[
17.1326,
1.21262,
5.8903
],
[
20.22061,
2.13959,
2.23997
],
[
5.75894,
2.45372,
1.98187
],
[
10.59599,
2.36642,
2.09378
],
[
15.42347,
2.31053,
2.19729
],
[
6.41838,
4.05693,
6.02985
],
[
11.22374,
3.94265,
6.09126
],
[
16.06747,
3.89478,
6.19826
],
[
20.90115,
3.81835,
6.30949
],
[
3.52051,
5.40102,
3.5225
],
[
8.41129,
5.41178,
3.36981
],
[
13.32706,
5.39498,
3.55468
],
[
18.09395,
5.22478,
3.67244
],
[
3.74065,
1.23383,
4.49366
],
[
8.54317,
1.0178,
4.61943
],
[
13.33035,
0.85834,
4.73662
],
[
18.25574,
0.8419,
4.95039
],
[
1.47479,
0.55419,
5.50001
],
[
6.21945,
0.49927,
5.55287
],
[
11.02532,
0.42887,
5.80457
],
[
15.88237,
0.29678,
5.84333
],
[
5.80371,
6.02042,
2.46697
],
[
10.77542,
5.96167,
2.4438
],
[
15.62921,
5.82266,
2.49029
],
[
20.41235,
5.74801,
2.77489
],
[
0.99105,
1.32845,
2.91229
],
[
5.99541,
1.2422,
2.83927
],
[
10.78527,
1.2081,
3.02935
],
[
15.62466,
1.08906,
3.06436
],
[
6.21086,
5.3185,
5.20137
],
[
11.03318,
5.16671,
5.2257
],
[
15.86321,
5.04883,
5.25902
],
[
20.68657,
5.02779,
5.44305
],
[
2.18568,
2.95251,
1.48886
],
[
7.09466,
3.04697,
1.53173
],
[
11.94082,
2.88691,
1.61674
],
[
16.75654,
2.88864,
1.74742
],
[
5.04334,
3.70392,
6.58399
],
[
9.8768,
3.38333,
6.5313
],
[
14.7202,
3.36811,
6.67368
],
[
19.56017,
3.25641,
6.77729
],
[
4.07646,
4.96496,
1.06071
],
[
9.15961,
4.95126,
0.91051
],
[
13.79735,
4.83999,
1.0794
],
[
18.63584,
4.81911,
1.2095
],
[
3.15873,
1.62369,
6.94072
],
[
8.01443,
1.42964,
7.08977
],
[
12.85291,
1.41775,
7.21037
],
[
17.47695,
1.31994,
7.39194
],
[
4.77889,
2.16453,
0.82781
],
[
9.62814,
2.00255,
0.92629
],
[
14.50327,
1.92975,
1.00057
],
[
19.25345,
1.84805,
1.08632
],
[
2.49591,
4.41914,
7.17416
],
[
7.35942,
4.42749,
7.20439
],
[
12.14188,
4.31358,
7.29204
],
[
17.03144,
4.26135,
7.36162
],
[
5.08065,
3.58465,
2.92913
],
[
9.91083,
3.56078,
2.9123
],
[
14.69322,
3.45922,
3.02678
],
[
19.58058,
3.3543,
3.08305
],
[
2.13645,
3.02838,
5.0822
],
[
7.05587,
2.88117,
5.19622
],
[
11.94758,
2.79071,
5.2623
],
[
16.74969,
2.69926,
5.37629
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__04_26"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_1003924678992813524401567
|
10039246789928135244015671686826558458772099451630216475665216082768774030994359210162968706758290417836870985262455468222746725212078742405603441450122905
| 2025-04-16T17:58:31
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -635.320521
|
[
[
0.627069,
0.257013,
0.412289
],
[
0.017949,
0.00646,
-0.008585
],
[
0.021398,
0.003266,
-0.006597
],
[
-0.003916,
-0.000085,
-0.01556
],
[
-0.013972,
-0.004838,
0.035983
],
[
-0.008648,
0.005618,
-0.001266
],
[
-0.002753,
-0.004365,
-0.002745
],
[
-0.007373,
0.033124,
-0.046107
],
[
-0.013289,
0.002227,
-0.012667
],
[
-0.004138,
-0.000136,
0.003723
],
[
-0.002924,
-0.000457,
-0.009125
],
[
-0.012155,
0.001837,
-0.06846
],
[
-0.011894,
-0.001056,
0.001421
],
[
-0.010489,
-0.008032,
0.009252
],
[
-0.005945,
-0.009798,
0.001455
],
[
-0.015825,
-0.054629,
0.046873
],
[
-0.001633,
0.019261,
0.004517
],
[
-0.000999,
0.011079,
-0.007823
],
[
-0.001713,
0.003731,
-0.014673
],
[
0.020257,
-0.000058,
-0.01546
],
[
-0.020573,
-0.015609,
-0.003649
],
[
-0.014661,
0.006204,
-0.008489
],
[
-0.003508,
-0.004684,
0.000237
],
[
-0.043919,
0.010934,
0.018856
],
[
-0.006691,
0.007991,
-0.001828
],
[
-0.005793,
0.007569,
0.001682
],
[
-0.006018,
-0.021651,
-0.01561
],
[
-0.004615,
0.006521,
-0.078214
],
[
-0.010679,
0.012479,
0.019067
],
[
-0.009819,
-0.006289,
0.001352
],
[
-0.011065,
-0.016108,
0.000629
],
[
-0.019767,
-0.052715,
0.012878
],
[
-0.025991,
0.000488,
0.0018
],
[
0.001967,
0.008847,
-0.004999
],
[
-0.024332,
0.001266,
-0.020973
],
[
-0.057158,
0.004467,
-0.035984
],
[
-0.018804,
0.018828,
0.042909
],
[
-0.007652,
0.007519,
-0.012569
],
[
-0.009728,
0.003316,
-0.006523
],
[
0.013296,
-0.004883,
-0.036942
],
[
-0.010233,
-0.00218,
-0.000868
],
[
-0.001608,
-0.003453,
0.013697
],
[
-0.011664,
0.00015,
-0.000328
],
[
0.000597,
-0.006951,
-0.035119
],
[
-0.007769,
-0.004081,
0.025832
],
[
-0.010635,
-0.002863,
-0.01026
],
[
0.002818,
-0.007845,
-0.01164
],
[
-0.037573,
-0.01981,
-0.019788
],
[
-0.007939,
0.009725,
0.005089
],
[
-0.012153,
0.00703,
0.009168
],
[
0.022251,
-0.025425,
-0.026354
],
[
0.012277,
0.007964,
-0.004042
],
[
-0.040462,
-0.012721,
-0.02566
],
[
-0.01644,
0.009227,
-0.01025
],
[
-0.006945,
-0.002684,
-0.011331
],
[
-0.002888,
-0.127821,
-0.034661
],
[
-0.008521,
0.012323,
0.000502
],
[
-0.002828,
0.00142,
0.006941
],
[
-0.019566,
0.002121,
-0.025129
],
[
0.08443,
0.026443,
-0.095164
],
[
-0.040573,
0.020299,
0.009759
],
[
-0.002079,
-0.003719,
0.009652
],
[
-0.005836,
-0.007857,
0.001546
],
[
-0.00431,
-0.070629,
0.028778
],
[
0.005786,
-0.005451,
0.006982
],
[
-0.011132,
0.003612,
-0.008684
],
[
-0.003581,
-0.000822,
-0.010755
],
[
-0.033801,
-0.079096,
0.009795
],
[
-0.022688,
0.007595,
-0.005332
],
[
-0.012965,
-0.003016,
0.000107
],
[
0.00969,
0.014937,
-0.015684
],
[
-0.032007,
-0.007163,
0.013361
],
[
-0.039952,
0.037635,
0.019514
],
[
-0.000061,
0.003422,
0.001288
],
[
-0.001157,
0.006667,
-0.000233
],
[
-0.038018,
-0.006061,
-0.045116
],
[
-0.020663,
0.004961,
-0.006515
],
[
-0.002372,
-0.006016,
0.005
],
[
0.00951,
-0.00398,
-0.003177
],
[
0.020977,
-0.037577,
0.035628
],
[
0.032585,
0.0253,
0.030459
],
[
-0.007259,
0.006337,
-0.004835
],
[
-0.00874,
0.005405,
-0.002246
]
] |
[] | null | null | null | null | null | null | 0.793255
| 0.038277
| null |
CO_1217050360459493119343462
|
1217050360459493119343462524467787014665629365385106227448628098969478785054510966899572807278145445150544698235683643322584323723001361550632628257539641
|
8216489350252905594627884502123998718704126567755017761550113470868865599864910848962545563620352712870512606299292227663728663795696273625552359999173372
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
5.43547,
6.4509,
-0.14091
],
[
9.57854,
-0.22092,
8.0534
],
[
17.13204,
6.46922,
0.24074
],
[
21.54172,
6.34513,
4.28487
],
[
5.0872,
-0.07778,
3.97627
],
[
9.96125,
-0.18526,
4.12944
],
[
16.70888,
6.43405,
4.16665
],
[
3.35863,
3.31931,
0.01463
],
[
8.69667,
3.21941,
8.02292
],
[
13.54188,
3.09576,
8.14474
],
[
17.96852,
3.02972,
0.27448
],
[
4.57259,
5.05181,
2.49325
],
[
9.51935,
5.04176,
2.40217
],
[
14.34749,
4.95701,
2.52441
],
[
19.18498,
4.85214,
2.67798
],
[
2.61688,
1.54288,
5.46946
],
[
7.46659,
1.37454,
5.62354
],
[
12.31506,
1.29584,
5.77289
],
[
17.13468,
1.22135,
5.89619
],
[
20.22246,
2.13379,
2.23951
],
[
5.73548,
2.43185,
1.95644
],
[
10.5854,
2.35945,
2.08626
],
[
15.42091,
2.3085,
2.20737
],
[
6.39521,
4.07838,
6.02858
],
[
11.23234,
3.94686,
6.08874
],
[
16.07454,
3.90386,
6.21037
],
[
20.89125,
3.80856,
6.30339
],
[
3.51889,
5.38745,
3.51599
],
[
8.39165,
5.40693,
3.34235
],
[
13.3212,
5.38834,
3.5649
],
[
18.09657,
5.21351,
3.68806
],
[
3.72882,
1.22014,
4.47868
],
[
8.53852,
1.02906,
4.6037
],
[
13.34067,
0.86704,
4.73365
],
[
18.25512,
0.85331,
4.95422
],
[
1.44203,
0.56899,
5.4698
],
[
6.21576,
0.50154,
5.54123
],
[
11.02735,
0.44194,
5.78977
],
[
15.88373,
0.30523,
5.84709
],
[
5.78001,
6.02147,
2.40799
],
[
10.77153,
5.95207,
2.44683
],
[
15.63131,
5.81279,
2.51261
],
[
20.41188,
5.75149,
2.79042
],
[
0.9985,
1.31869,
2.905
],
[
5.997,
1.23474,
2.82647
],
[
10.79113,
1.20048,
3.01602
],
[
15.63816,
1.08051,
3.06192
],
[
6.19687,
5.31358,
5.17428
],
[
11.02529,
5.17931,
5.23876
],
[
15.85889,
5.05858,
5.27547
],
[
20.67318,
5.02562,
5.44665
],
[
2.18153,
2.93768,
1.46404
],
[
7.05318,
3.04213,
1.48548
],
[
11.92313,
2.89084,
1.60269
],
[
16.74448,
2.90244,
1.75058
],
[
5.04368,
3.65337,
6.57575
],
[
9.88984,
3.3734,
6.52833
],
[
14.733,
3.36768,
6.69122
],
[
19.55449,
3.24185,
6.77917
],
[
4.07161,
4.97636,
1.02088
],
[
9.16637,
4.94516,
0.8988
],
[
13.80579,
4.82882,
1.09447
],
[
18.64092,
4.81693,
1.22371
],
[
3.15851,
1.5944,
6.93388
],
[
8.00798,
1.42603,
7.07624
],
[
12.85,
1.4276,
7.20383
],
[
17.47151,
1.32529,
7.40097
],
[
4.73525,
2.09631,
0.8218
],
[
9.60731,
1.99387,
0.92695
],
[
14.49432,
1.92542,
1.0152
],
[
19.23204,
1.84648,
1.10433
],
[
2.47696,
4.41824,
7.17337
],
[
7.3516,
4.45817,
7.19793
],
[
12.15357,
4.3178,
7.28707
],
[
17.04201,
4.27446,
7.36898
],
[
5.05799,
3.57192,
2.89121
],
[
9.8988,
3.55247,
2.90915
],
[
14.68851,
3.44885,
3.04765
],
[
19.60044,
3.35395,
3.09207
],
[
2.14144,
3.02095,
5.08647
],
[
7.05863,
2.89672,
5.20159
],
[
11.9587,
2.803,
5.25072
],
[
16.75605,
2.71042,
5.38554
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__03_138"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_1004971040414812724761505
|
1004971040414812724761505906702940745568428425178976429270698772773511299006655459781494930122576298967279060727840193265746132044567904033217015062438235
| 2025-04-16T17:49:49
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -882.631396
|
[
[
0.093084,
-0.050056,
0.004559
],
[
0.005806,
0.001829,
-0.002965
],
[
0.007061,
0.00586,
-0.000672
],
[
0.004759,
0.002486,
-0.000385
],
[
0.004038,
0.004731,
-0.004336
],
[
-0.008652,
0.004457,
0.001923
],
[
-0.007618,
-0.00506,
0.002756
],
[
-0.006408,
-0.004271,
0.001556
],
[
-0.006962,
-0.004838,
0.006608
],
[
0.007668,
0.007206,
-0.003546
],
[
0.010919,
0.002847,
0.007979
],
[
0.003608,
0.005205,
-0.003024
],
[
0.00468,
0.00449,
0.000829
],
[
-0.005124,
-0.003761,
0.00936
],
[
-0.008088,
-0.003525,
0.001489
],
[
-0.007044,
-0.005858,
-0.001593
],
[
-0.007602,
-0.003716,
0.00341
],
[
0.003086,
0.003993,
0.013525
],
[
0.009867,
0.004704,
-0.003265
],
[
0.005526,
0.002204,
-0.001427
],
[
0.004271,
0.005025,
-0.000753
],
[
-0.008341,
-0.004141,
-0.013265
],
[
-0.006468,
-0.003888,
0.007227
],
[
-0.006122,
-0.001838,
-0.002797
],
[
-0.008017,
-0.003842,
0.00143
],
[
0.006158,
0.00519,
0.000842
],
[
0.00393,
0.002781,
0.00407
],
[
0.00589,
0.005982,
-0.01101
],
[
0.00507,
0.005062,
0.003857
],
[
-0.007737,
-0.002722,
-0.00746
],
[
-0.00848,
-0.00468,
0.004226
],
[
-0.008091,
-0.003932,
0.002646
],
[
-0.005481,
-0.00328,
0.003504
],
[
0.009567,
-0.007138,
0.002486
],
[
0.007878,
0.006598,
-0.00154
],
[
0.008326,
0.006432,
-0.000543
],
[
-0.001904,
0.00412,
-0.004656
],
[
-0.003274,
0.008825,
-0.004416
],
[
-0.010855,
-0.006673,
0.001043
],
[
-0.005329,
-0.002353,
0.000349
],
[
-0.00628,
-0.003328,
0.003211
],
[
0.001242,
0.001917,
-0.01465
],
[
0.014641,
0.003614,
0.005358
],
[
0.004037,
0.008707,
-0.004544
],
[
0.003639,
0.003511,
-0.000054
],
[
0.003032,
-0.002454,
-0.002849
],
[
-0.018734,
-0.003132,
0.001257
],
[
-0.006202,
-0.011502,
-0.001709
],
[
-0.007652,
-0.002946,
0.002776
],
[
-0.000733,
0.001571,
0.008616
],
[
0.004983,
0.004405,
-0.002314
],
[
0.004973,
0.004372,
-0.005639
],
[
0.000829,
0.006121,
-0.000616
],
[
-0.001773,
0.003115,
-0.003364
],
[
-0.004698,
-0.003539,
0.005691
],
[
-0.000857,
-0.003183,
0.001035
],
[
-0.006817,
-0.004839,
0.000372
],
[
0.005557,
0.002453,
0.009949
],
[
0.013729,
0.003896,
-0.002946
],
[
0.007921,
0.002114,
-0.001323
],
[
0.006428,
0.005669,
-0.001692
],
[
-0.009408,
-0.00003,
-0.02
],
[
-0.007108,
-0.00283,
0.006683
],
[
-0.008387,
-0.000685,
-0.001579
],
[
-0.009812,
-0.00551,
0.002868
],
[
0.00644,
0.006095,
-0.000791
],
[
0.006033,
0.003717,
0.002695
],
[
0.010872,
0.005787,
-0.009709
],
[
0.00809,
0.006235,
0.003097
],
[
-0.013487,
-0.00447,
-0.009683
],
[
-0.010513,
-0.004397,
0.005933
],
[
-0.011956,
-0.005327,
0.002713
],
[
-0.006235,
-0.003818,
0.003217
],
[
-0.002039,
0.00356,
0.003066
],
[
0.000392,
0.001716,
0.001743
],
[
0.003325,
0.003481,
-0.00943
],
[
0.002786,
0.004372,
0.003377
],
[
-0.003854,
-0.003814,
-0.003273
],
[
-0.008963,
-0.003396,
0.003675
],
[
-0.003695,
-0.003701,
0.00324
],
[
-0.005697,
-0.002808,
0.004197
],
[
0.006204,
0.012072,
0.002022
],
[
0.007138,
0.00373,
0.002394
],
[
0.004927,
0.00793,
-0.010958
],
[
0.00484,
0.007886,
0.002709
],
[
-0.005532,
-0.003764,
-0.005678
],
[
-0.011878,
-0.006769,
0.004687
],
[
-0.005314,
-0.0076,
0.004069
],
[
-0.008652,
-0.002484,
0.003414
],
[
0.007631,
-0.000741,
0.012231
],
[
0.005395,
-0.001304,
-0.006582
],
[
0.00613,
0.003276,
-0.002909
],
[
0.003932,
0.002892,
-0.001618
],
[
-0.006944,
-0.007378,
-0.009117
],
[
-0.008057,
-0.001104,
0.006258
],
[
-0.006468,
0.000167,
-0.001141
],
[
-0.008745,
-0.000531,
0.000994
],
[
0.006061,
0.007268,
0.004939
],
[
0.005253,
0.008315,
-0.000717
],
[
0.005184,
0.006559,
-0.001966
],
[
0.003014,
0.006706,
-0.001128
],
[
-0.006859,
-0.012406,
-0.009075
],
[
-0.007108,
-0.003481,
0.008122
],
[
-0.005774,
-0.006759,
-0.000056
],
[
-0.007702,
-0.005125,
0.001167
],
[
0.00458,
0.003725,
-0.002232
],
[
0.00586,
-0.001542,
0.000203
],
[
0.003518,
0.000192,
-0.00712
],
[
0.005586,
0.003864,
0.003238
],
[
-0.003731,
0.007018,
-0.01162
],
[
-0.008398,
-0.004787,
0.00345
],
[
-0.004241,
0.000994,
0.001105
],
[
-0.007496,
-0.001991,
0.004286
]
] |
[] | null | null | null | null | null | null | 0.105788
| 0.010509
| null |
CO_6295528479159291473758478
|
6295528479159291473758478713271192677647616944527135887052992750463287322171810753920908269048247900517692179614620336750587008340332001050361239127354344
|
12051737176479297992457054946204081969551044437542031722663598265789750093104211860174765834173004991001589851824504287154186594524490117110965355501233245
|
[
[
12.467970129,
0.009520618,
-0.239997103
],
[
0.009520618,
12.467970129,
-0.239997103
],
[
-0.159943575,
-0.159943575,
9.72557963
]
] |
[
[
2.19788,
3.83704,
4.73792
],
[
1.56365,
1.63087,
1.76161
],
[
7.80136,
1.57737,
1.73195
],
[
1.5468,
7.86221,
1.64676
],
[
7.78777,
7.81354,
1.58991
],
[
1.36985,
1.20082,
7.05222
],
[
7.61972,
1.36028,
6.64841
],
[
1.4042,
7.55535,
6.7194
],
[
7.63632,
7.58525,
6.44816
],
[
4.83073,
4.74571,
2.46947
],
[
10.94491,
4.71803,
2.50124
],
[
4.69258,
10.96336,
2.61076
],
[
10.93247,
10.95447,
2.52131
],
[
4.47709,
4.47471,
7.70794
],
[
10.72197,
4.49925,
7.59101
],
[
4.5454,
10.71162,
7.51722
],
[
10.7788,
10.73123,
7.41755
],
[
1.5538,
4.74517,
1.93898
],
[
7.85691,
4.6971,
2.04088
],
[
1.58229,
10.95875,
2.26723
],
[
7.80305,
10.95428,
2.08067
],
[
1.37072,
4.49029,
7.55309
],
[
7.62077,
4.4636,
6.95638
],
[
1.42478,
10.64034,
7.21976
],
[
7.64012,
10.71371,
6.92068
],
[
4.66298,
1.62047,
2.25148
],
[
10.94376,
1.59183,
2.17027
],
[
4.69013,
7.83522,
2.07186
],
[
10.93463,
7.846,
2.02668
],
[
4.49324,
1.37252,
7.26996
],
[
10.75124,
1.35949,
7.19578
],
[
4.53434,
7.56357,
7.03646
],
[
10.74306,
7.57885,
6.93872
],
[
1.63648,
1.91617,
3.35657
],
[
7.81607,
1.64028,
3.31842
],
[
1.58378,
7.74512,
3.2316
],
[
7.77016,
7.77536,
3.17794
],
[
1.41009,
1.14487,
8.64235
],
[
7.63745,
1.42107,
8.23517
],
[
1.44662,
7.58541,
8.30738
],
[
7.6656,
7.59734,
8.03522
],
[
4.88946,
4.69547,
0.88089
],
[
10.90477,
4.67296,
0.91316
],
[
4.64386,
10.94639,
1.02391
],
[
10.91805,
10.922,
0.93387
],
[
4.17114,
4.37781,
6.11962
],
[
10.8547,
4.43926,
6.00783
],
[
4.47111,
10.73255,
5.93115
],
[
10.82199,
10.77572,
5.83051
],
[
1.44585,
6.00257,
1.07775
],
[
7.79884,
5.94225,
1.12789
],
[
1.57059,
12.21171,
1.36284
],
[
7.77719,
12.1801,
1.12643
],
[
1.43105,
5.55636,
6.39836
],
[
7.64577,
5.70379,
6.03178
],
[
1.43263,
11.88281,
6.27328
],
[
7.61519,
11.96765,
6.00181
],
[
1.51553,
3.46079,
1.0898
],
[
7.84503,
3.42503,
1.16993
],
[
1.58344,
9.721,
1.32615
],
[
7.7973,
9.68194,
1.19883
],
[
1.33864,
3.1581,
6.72273
],
[
7.62813,
3.18644,
6.07377
],
[
1.38731,
9.39433,
6.293
],
[
7.60673,
9.45377,
6.01677
],
[
4.66015,
0.40042,
3.20446
],
[
10.97713,
0.37237,
3.12765
],
[
4.7393,
6.56278,
2.97712
],
[
11.03859,
6.57185,
2.91678
],
[
4.49563,
0.11391,
8.17206
],
[
10.75712,
0.11905,
8.12888
],
[
4.56511,
6.3536,
8.00249
],
[
10.67499,
6.37733,
7.91514
],
[
4.61215,
2.92186,
3.12821
],
[
11.0004,
2.88277,
3.04201
],
[
4.7006,
9.0743,
2.99801
],
[
10.92388,
9.08336,
2.9614
],
[
4.50499,
2.62279,
8.18766
],
[
10.7893,
2.63933,
8.06743
],
[
4.56176,
8.84375,
7.90387
],
[
10.7837,
8.86433,
7.79929
],
[
5.92512,
1.62835,
1.35725
],
[
12.15433,
1.57319,
1.20445
],
[
5.92909,
7.83126,
1.13752
],
[
12.1389,
7.91061,
1.05327
],
[
5.71057,
1.37653,
6.31409
],
[
12.0246,
1.31021,
6.29073
],
[
5.75103,
7.53734,
6.07433
],
[
12.01964,
7.47293,
6.05165
],
[
0.46804,
4.67555,
3.07312
],
[
6.62166,
4.68276,
2.99744
],
[
0.33986,
10.93126,
3.18987
],
[
6.55711,
10.98012,
3.00996
],
[
0.11109,
4.6077,
8.40992
],
[
6.3664,
4.46927,
7.85893
],
[
0.17981,
10.68947,
8.13333
],
[
6.41297,
10.73109,
7.87269
],
[
2.87089,
4.78618,
2.7936
],
[
9.1121,
4.73742,
2.95533
],
[
2.85437,
10.95391,
3.15453
],
[
9.07121,
10.99215,
2.97354
],
[
2.65534,
4.55192,
8.4002
],
[
8.8596,
4.46333,
7.89587
],
[
2.69966,
10.65196,
8.0873
],
[
8.9107,
10.71676,
7.80568
],
[
3.42304,
1.59932,
1.32092
],
[
9.66094,
1.56314,
1.30551
],
[
3.41319,
7.79906,
1.19721
],
[
9.64679,
7.80321,
1.16743
],
[
3.18957,
1.40263,
6.39718
],
[
9.51253,
1.34989,
6.27041
],
[
3.23845,
7.49931,
6.17202
],
[
9.50676,
7.58775,
6.00211
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__GGA__02_100"
] | null |
data/MD/1421/MD_1040607337993760397811421.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 5 \nSPRING = -5\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "10406073379937603978114214080171658644510110801266951882396554292396898630163354552704443323852508559226232183186155783569575144770873705660185217086585719", "id": "MD_1040607337993760397811421"}
|
PO_1004997640260283708839937
|
1004997640260283708839937054638951252409104720158545374902871618552469095756928895991335244568964371262350309139906483137147707186966004120006838989354248
| 2025-04-16T21:51:00
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -711.154411
|
[
[
-0.735064,
0.735064,
-0.022094
],
[
-0.010888,
-0.018911,
0.003595
],
[
0.000758,
0.014718,
0.003725
],
[
-0.061285,
-0.078,
0.071217
],
[
-0.022907,
0.002863,
-0.016893
],
[
0.00172,
-0.00172,
-0.007376
],
[
0.001102,
-0.031829,
-0.021873
],
[
-0.014718,
-0.000758,
0.003725
],
[
-0.002863,
0.022907,
-0.016893
],
[
0.078,
0.061285,
0.071217
],
[
-0.010009,
0.014092,
-0.009954
],
[
0.013625,
-0.013625,
-0.005928
],
[
0.018911,
0.010888,
0.003595
],
[
-0.014092,
0.010009,
-0.009954
],
[
0.031829,
-0.001102,
-0.021873
],
[
0.026318,
-0.039255,
0.035517
],
[
0.039255,
-0.026318,
0.035517
],
[
-0.011862,
-0.011105,
-0.043034
],
[
0.002643,
0.004237,
-0.005152
],
[
-0.004237,
-0.002643,
-0.005152
],
[
0.011105,
0.011862,
-0.043034
],
[
0.004731,
0.010293,
-0.023051
],
[
-0.010293,
-0.004731,
-0.023051
],
[
0.046785,
-0.046785,
-0.01287
],
[
-0.003059,
-0.027045,
0.008787
],
[
-0.000532,
-0.026682,
0.001814
],
[
-0.023793,
-0.072217,
0.034285
],
[
0.009287,
-0.005129,
-0.005844
],
[
0.020882,
-0.020882,
-0.004767
],
[
0.010606,
-0.006555,
-0.007095
],
[
0.026682,
0.000532,
0.001814
],
[
0.005129,
-0.009287,
-0.005844
],
[
0.011094,
-0.011094,
-0.00925
],
[
0.072217,
0.023793,
0.034285
],
[
-0.027227,
0.004173,
-0.002487
],
[
-0.008805,
0.008805,
-0.001012
],
[
0.027045,
0.003059,
0.008787
],
[
-0.004173,
0.027227,
-0.002487
],
[
0.006555,
-0.010606,
-0.007095
],
[
0.112686,
-0.112686,
0.264827
],
[
0.033543,
-0.033543,
0.01272
],
[
0.025176,
-0.004436,
-0.007021
],
[
0.022293,
0.016756,
0.009219
],
[
0.004436,
-0.025176,
-0.007021
],
[
-0.016756,
-0.022293,
0.009219
],
[
-0.011438,
0.011438,
-0.014029
],
[
0.008486,
-0.008486,
-0.007351
],
[
0.045785,
-0.045785,
-0.002476
],
[
-0.004793,
-0.005678,
0.015383
],
[
-0.005819,
-0.037578,
-0.007129
],
[
-0.173372,
-0.059391,
0.020979
],
[
0.031437,
0.005696,
-0.009522
],
[
0.021537,
-0.021537,
-0.004695
],
[
0.005622,
-0.004868,
-0.022989
],
[
0.037578,
0.005819,
-0.007129
],
[
-0.005696,
-0.031437,
-0.009522
],
[
0.016146,
-0.016146,
-0.005904
],
[
0.059391,
0.173372,
0.020979
],
[
-0.013524,
-0.013947,
-0.008138
],
[
0.011469,
-0.011469,
0.003345
],
[
0.005678,
0.004793,
0.015383
],
[
0.013947,
0.013524,
-0.008138
],
[
0.004868,
-0.005622,
-0.022989
],
[
0.10521,
-0.056077,
-0.028966
],
[
-0.029172,
0.008928,
0.015811
],
[
-0.00021,
-0.016499,
-0.005975
],
[
0.080915,
0.140974,
-0.079465
],
[
-0.121363,
-0.094331,
0.046044
],
[
-0.012965,
-0.020679,
-0.003562
],
[
0.011616,
-0.031777,
0.016141
],
[
0.056077,
-0.10521,
-0.028966
],
[
-0.014561,
0.016009,
-0.022729
],
[
0.027808,
-0.023061,
-0.011144
],
[
-0.002632,
-0.026811,
-0.011768
],
[
0.020679,
0.012965,
-0.003562
],
[
0.016499,
0.00021,
-0.005975
],
[
0.018656,
0.007672,
-0.014369
],
[
0.023061,
-0.027808,
-0.011144
],
[
0.016309,
-0.018322,
-0.005379
],
[
0.018322,
-0.016309,
-0.005379
],
[
0.048301,
-0.013982,
0.011369
],
[
0.094331,
0.121363,
0.046044
],
[
-0.012066,
0.015128,
-0.00481
],
[
-0.015545,
-0.019086,
-0.009287
],
[
-0.140974,
-0.080915,
-0.079465
],
[
0.013982,
-0.048301,
0.011369
],
[
-0.016009,
0.014561,
-0.022729
],
[
0.008041,
-0.030592,
0.002177
],
[
0.031777,
-0.011616,
0.016141
],
[
0.019086,
0.015545,
-0.009287
],
[
-0.007672,
-0.018656,
-0.014369
],
[
0.026811,
0.002632,
-0.011768
],
[
-0.015128,
0.012066,
-0.00481
],
[
-0.008928,
0.029172,
0.015811
],
[
0.030592,
-0.008041,
0.002177
]
] |
[] | null | null | null | null | null | null | 1.039772
| 0.056228
| null |
CO_8620836743144091366766157
|
8620836743144091366766157679297186972833316411739682604647560189616433813416542949133862493664039872152903421211190099782383760970037066362934608882614679
|
9037718933358393995713959788443470520899110287446523388676926236054366212867299849345520180386071443378976124365044624136108186183379194902230627004582916
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.43966,
0.53261,
2.68493
],
[
5.21203,
6.50069,
2.57556
],
[
1.391,
5.20924,
2.44789
],
[
6.71728,
2.68007,
2.44398
],
[
10.54773,
1.1819,
2.56991
],
[
13.24283,
6.61851,
2.44926
],
[
9.34809,
5.26145,
2.4047
],
[
14.70844,
2.52493,
2.45606
],
[
2.73402,
9.36995,
2.56174
],
[
1.23585,
13.20039,
2.43581
],
[
6.55688,
10.7013,
2.45081
],
[
10.6383,
9.22304,
2.4561
],
[
13.36065,
14.6493,
2.57556
],
[
9.16003,
13.30446,
2.45081
],
[
14.59989,
10.51325,
2.4047
],
[
0.13767,
0.01991,
0.01931
],
[
3.95236,
3.83459,
0.01931
],
[
7.87931,
15.85981,
-0.05352
],
[
12.00392,
3.88179,
5.02181
],
[
0.03413,
7.91376,
5.01364
],
[
4.00152,
11.98202,
-0.05352
],
[
7.91821,
7.96514,
0.04051
],
[
11.8962,
11.94313,
0.04051
],
[
0.94845,
3.02382,
4.70177
],
[
6.85403,
5.05309,
4.70845
],
[
2.94055,
6.77652,
0.32424
],
[
5.23257,
1.07695,
0.29593
],
[
9.10252,
2.8455,
4.69516
],
[
14.69933,
5.16201,
4.59949
],
[
10.82601,
6.79525,
0.23574
],
[
13.14116,
0.97538,
0.33241
],
[
1.07043,
10.81516,
4.68699
],
[
6.99976,
12.86157,
4.71703
],
[
2.83897,
14.68511,
0.28776
],
[
5.02267,
9.10877,
0.32991
],
[
9.19064,
10.67069,
4.60691
],
[
14.80824,
13.00731,
4.70845
],
[
10.75257,
14.83867,
0.32991
],
[
13.06609,
9.03533,
0.23574
],
[
4.09426,
15.76708,
0.57223
],
[
15.80315,
4.05819,
3.99634
],
[
11.93468,
15.86692,
0.96038
],
[
8.08131,
4.05823,
4.09192
],
[
3.99441,
7.92666,
0.96038
],
[
15.80311,
11.78003,
4.09192
],
[
11.93314,
7.9282,
0.8233
],
[
8.09465,
11.76669,
3.99836
],
[
0.82926,
3.143,
1.3138
],
[
6.87545,
5.02677,
1.33557
],
[
2.98078,
6.7764,
3.70055
],
[
5.31723,
1.29034,
3.6959
],
[
9.0997,
2.88758,
1.32125
],
[
14.65324,
5.20809,
1.21502
],
[
10.8296,
6.79107,
3.61471
],
[
13.14128,
0.93515,
3.70872
],
[
1.02835,
10.81798,
1.31308
],
[
7.12312,
12.73821,
1.32444
],
[
2.62558,
14.60045,
3.68773
],
[
4.97095,
9.11093,
3.7071
],
[
9.23932,
10.62202,
1.222
],
[
14.83457,
12.98588,
1.33557
],
[
10.75041,
14.89038,
3.7071
],
[
13.07027,
9.03174,
3.61471
],
[
0.44413,
1.62941,
4.00336
],
[
7.14094,
6.49309,
3.97616
],
[
1.51096,
7.15774,
1.03859
],
[
6.6287,
0.77387,
1.07052
],
[
4.60173,
2.35835,
1.13238
],
[
3.45697,
5.42001,
1.11262
],
[
5.50349,
4.48609,
3.95673
],
[
2.34286,
3.52814,
4.00336
],
[
8.56762,
1.49117,
3.92844
],
[
15.15454,
6.55175,
3.83996
],
[
9.43533,
7.20941,
1.01288
],
[
14.49767,
0.45895,
1.12079
],
[
12.75994,
2.40497,
1.04676
],
[
11.28013,
5.41722,
1.01708
],
[
13.30959,
4.7068,
3.83996
],
[
10.52779,
3.16754,
3.94084
],
[
0.74838,
9.38989,
3.93267
],
[
7.55574,
14.23584,
4.0239
],
[
1.55757,
15.31595,
1.12421
],
[
6.45889,
8.75287,
1.0397
],
[
4.47574,
10.44589,
1.12701
],
[
3.14206,
13.28898,
1.06235
],
[
5.62549,
12.30559,
4.0239
],
[
2.42475,
11.35006,
3.92027
],
[
8.74162,
9.27468,
3.85023
],
[
15.37524,
14.35785,
3.95673
],
[
9.41545,
15.38559,
1.12701
],
[
14.44411,
8.5812,
1.01708
],
[
12.65193,
10.42601,
1.01288
],
[
11.10847,
13.40245,
1.0397
],
[
13.36824,
12.7204,
3.97616
],
[
10.58665,
11.11972,
3.85023
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__04_107"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_1005260679973642058661124
|
10052606799736420586611247433512812496123296459400313831425996441726356113006471709664715565435965116800981249740275045778263257016261345849196907767446823
| 2025-04-17T17:35:57
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.137823
|
[
[
-0.013442,
0.012216,
-0.000253
],
[
0.034447,
-0.016439,
0.007112
],
[
0.016179,
-0.034456,
-0.009246
],
[
0.030564,
-0.036394,
0.000595
],
[
0.124601,
-0.096323,
-0.002932
],
[
-0.022094,
0.04025,
0.000586
],
[
-0.032678,
0.034991,
0.006088
],
[
-0.002456,
-0.007323,
-0.012672
],
[
-0.005289,
0.002363,
0.016316
],
[
-0.003692,
-0.003518,
0.007942
],
[
-0.007667,
-0.00191,
0.008337
],
[
-0.001954,
0.006815,
-0.015045
],
[
0.000166,
-0.005685,
0.016116
],
[
0.002478,
0.001243,
-0.018019
],
[
-0.000345,
0.004025,
-0.007191
],
[
0.002097,
0.004277,
-0.020999
],
[
-0.004989,
-0.001865,
0.016924
],
[
-0.000675,
-0.005754,
-0.013519
],
[
-0.000496,
-0.009052,
0.004528
],
[
0.010162,
0.004215,
0.021939
],
[
-0.010015,
0.004426,
0.031266
],
[
-0.001803,
0.004017,
0.003514
],
[
-0.003578,
0.007435,
-0.004512
],
[
-0.002608,
-0.004668,
0.021663
],
[
-0.002516,
-0.002109,
0.000468
],
[
-0.001598,
-0.004631,
-0.01319
],
[
-0.001741,
-0.000082,
-0.009438
],
[
0.001799,
0.006905,
-0.029175
],
[
0.005038,
0.001258,
0.032275
],
[
0.000907,
0.001035,
-0.001316
],
[
-0.001978,
-0.000031,
0.013364
],
[
-0.001026,
-0.004251,
-0.018671
],
[
-0.002721,
-0.00806,
0.002536
],
[
-0.005369,
0.001431,
0.004553
],
[
-0.003741,
0.000973,
0.016886
],
[
0.004246,
0.005171,
0.012357
],
[
0.001802,
0.009624,
0.002063
],
[
0.000689,
0.007363,
-0.00736
],
[
0.000261,
-0.001576,
-0.005995
],
[
0.006757,
-0.034489,
0.002809
],
[
-0.010447,
0.001818,
-0.029099
],
[
0.000699,
0.01135,
0.010075
],
[
-0.00862,
0.012581,
-0.00191
],
[
-0.011491,
0.023686,
-0.003632
],
[
0.010152,
-0.008351,
0.018581
],
[
0.00278,
-0.004791,
-0.019878
],
[
-0.001104,
-0.000749,
0.018372
],
[
-0.015408,
0.014854,
0.008403
],
[
0.005671,
-0.005269,
0.021255
],
[
-0.002169,
-0.009367,
-0.017963
],
[
-0.000554,
-0.007769,
-0.006135
],
[
0.054882,
0.003317,
-0.004697
],
[
-0.032357,
0.009666,
-0.04927
],
[
-0.000504,
0.006929,
0.003989
],
[
-0.012455,
0.011348,
0.011907
],
[
-0.021376,
-0.008155,
0.032066
],
[
-0.025023,
0.013552,
0.00566
],
[
-0.0279,
-0.005454,
-0.022601
],
[
-0.02871,
0.002203,
-0.00866
],
[
0.024222,
0.009412,
-0.031618
],
[
0.004459,
-0.00748,
0.022646
],
[
0.013012,
0.000554,
0.00391
],
[
0.011015,
-0.006158,
0.013727
],
[
0.008315,
-0.001846,
0.02588
],
[
0.022283,
-0.001389,
-0.004005
],
[
0.015173,
-0.008721,
-0.010069
],
[
0.016567,
-0.002045,
-0.012184
],
[
-0.001267,
0.003058,
-0.04165
],
[
-0.010287,
0.003672,
0.031039
],
[
-0.018268,
0.008599,
-0.00057
],
[
-0.01478,
0.001629,
0.018955
],
[
0.021445,
-0.000836,
-0.021408
],
[
0.01917,
-0.004361,
-0.000024
],
[
0.020933,
-0.002414,
0.003832
],
[
0.018194,
-0.010154,
0.017493
],
[
-0.020004,
0.005106,
0.004131
],
[
-0.010021,
0.01088,
0.004541
],
[
-0.008354,
0.014508,
-0.008271
],
[
-0.006114,
0.019344,
-0.010702
],
[
-0.019621,
-0.010074,
-0.013164
],
[
-0.026285,
-0.008199,
0.006912
],
[
-0.024868,
0.003678,
0.000128
],
[
-0.020724,
0.00044,
0.014506
],
[
0.009807,
0.003012,
0.010962
],
[
0.011372,
0.001855,
-0.015751
],
[
0.015707,
0.003836,
-0.006868
],
[
0.014504,
0.005957,
-0.009956
],
[
-0.003053,
0.025222,
-0.017255
],
[
-0.012536,
0.01616,
0.006783
],
[
-0.003913,
0.023359,
0.002006
],
[
-0.004428,
0.015894,
0.016605
],
[
0.004237,
-0.008681,
0.015442
],
[
-0.005052,
-0.011873,
-0.004585
],
[
0.003788,
-0.007646,
-0.004302
],
[
-0.002834,
-0.010352,
-0.012019
],
[
-0.012886,
-0.023942,
0.023605
],
[
-0.011394,
-0.025109,
-0.003473
],
[
0.007187,
-0.022805,
-0.014973
],
[
0.002053,
-0.025295,
-0.015017
],
[
0.013018,
0.012514,
-0.046912
],
[
0.010502,
0.011668,
0.031785
],
[
-0.004626,
0.02027,
-0.000202
],
[
-0.006094,
0.019646,
0.012756
],
[
-0.000317,
0.004418,
0.026782
],
[
0.00469,
0.01858,
0.005714
],
[
-0.003082,
0.023334,
-0.020458
],
[
-0.006649,
0.017658,
-0.01395
],
[
-0.005086,
-0.004758,
-0.032213
],
[
0.000306,
-0.00037,
0.016544
],
[
-0.003336,
-0.01413,
-0.000962
],
[
0.000402,
-0.010084,
0.01592
],
[
-0.004086,
-0.017002,
-0.016069
],
[
-0.000628,
-0.02404,
0.003748
],
[
-0.009213,
-0.023448,
0.002801
],
[
-0.00532,
-0.020537,
0.016306
],
[
0.009713,
0.022311,
-0.001511
],
[
-0.001419,
0.006425,
-0.002112
],
[
0.005849,
0.023565,
-0.007286
],
[
-0.005167,
0.014369,
-0.003089
]
] |
[] | null | null | null | null | null | null | 0.157519
| 0.023791
| null |
CO_5504965872987072856971705
|
5504965872987072856971705645415900919888910144795947976524090283483454232179685183873796425426381423379637336612055964323519152828471450254728020464237145
|
13192414334945539489406440402262967024030177221820676028305277887655576880029157130603804597301141390418700883959127368026421585672068330093153416049465609
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
2.89384,
1.4447,
10.13476
],
[
8.82182,
1.60005,
10.04754
],
[
3.58215,
9.17088,
-0.01485
],
[
9.00535,
7.87167,
10.07108
],
[
2.19071,
3.05263,
5.09286
],
[
2.62857,
8.98764,
5.10656
],
[
9.03006,
9.00614,
5.06287
],
[
1.31758,
1.28504,
2.08749
],
[
7.59436,
1.25027,
2.2069
],
[
1.44305,
7.55437,
2.05644
],
[
7.6984,
7.5111,
2.10237
],
[
1.09083,
0.46243,
7.26088
],
[
7.351,
0.56385,
6.92887
],
[
1.20337,
6.76127,
7.30469
],
[
7.43637,
6.77482,
7.08721
],
[
4.60858,
4.36572,
2.97075
],
[
10.78275,
4.31845,
2.9308
],
[
4.71502,
10.68158,
3.02056
],
[
10.96181,
10.66734,
2.83519
],
[
4.2291,
3.76764,
7.97207
],
[
10.48903,
3.71876,
7.94908
],
[
4.38313,
10.06656,
7.96976
],
[
10.64449,
10.02948,
8.02691
],
[
1.42198,
4.44125,
2.38306
],
[
7.68135,
4.38295,
2.56405
],
[
1.5721,
10.69978,
2.50605
],
[
7.80328,
10.69324,
2.50294
],
[
1.092,
3.66597,
7.90183
],
[
7.36809,
3.67426,
7.46074
],
[
1.26153,
9.96979,
7.80808
],
[
7.48507,
10.00022,
7.60596
],
[
4.4585,
1.24963,
2.70444
],
[
10.75503,
1.23705,
2.46749
],
[
4.61753,
7.51004,
2.57314
],
[
10.86204,
7.49485,
2.4485
],
[
4.20093,
0.58195,
7.36243
],
[
10.44157,
0.51545,
7.4727
],
[
4.331,
6.84388,
7.4707
],
[
10.57196,
6.82692,
7.47554
],
[
1.32611,
1.40096,
3.70605
],
[
7.69149,
1.19852,
3.7939
],
[
1.48619,
7.5669,
3.68139
],
[
7.79061,
7.57029,
3.7223
],
[
1.2083,
0.44764,
8.88307
],
[
7.34068,
0.59522,
8.55427
],
[
1.29254,
6.80241,
8.92815
],
[
7.46718,
6.81261,
8.712
],
[
4.6011,
4.26266,
1.34865
],
[
10.69134,
4.27698,
1.30795
],
[
4.6652,
10.65876,
1.39673
],
[
10.86815,
10.62754,
1.21288
],
[
4.00777,
3.77577,
6.36463
],
[
10.62157,
3.72526,
6.36558
],
[
4.29795,
10.00397,
6.34801
],
[
10.64258,
9.98809,
6.40289
],
[
1.3006,
5.6986,
1.51998
],
[
7.56611,
5.64163,
1.66667
],
[
1.52194,
11.9741,
1.6629
],
[
7.74685,
11.96821,
1.64868
],
[
1.35774,
4.8273,
6.89362
],
[
7.64442,
4.93038,
6.60928
],
[
1.54059,
11.12515,
6.81466
],
[
7.76784,
11.16307,
6.63068
],
[
1.59616,
3.20076,
1.44575
],
[
7.78488,
3.15838,
1.57956
],
[
1.74492,
9.49037,
1.52546
],
[
7.92417,
9.47208,
1.5279
],
[
0.94859,
2.42956,
6.95129
],
[
7.22606,
2.4481,
6.53673
],
[
1.12418,
8.7165,
6.87697
],
[
7.34679,
8.74616,
6.67313
],
[
4.51211,
-0.02727,
3.54747
],
[
10.82916,
-0.05147,
3.30318
],
[
4.71579,
6.24352,
3.42562
],
[
10.95812,
6.23041,
3.30396
],
[
3.94921,
-0.59199,
8.35703
],
[
10.19272,
-0.65724,
8.46721
],
[
4.06465,
5.67194,
8.44905
],
[
10.26161,
5.61861,
8.39052
],
[
4.25113,
2.48854,
3.63357
],
[
10.70432,
2.45125,
3.42
],
[
4.45701,
8.72605,
3.54532
],
[
10.72317,
8.72117,
3.41618
],
[
4.3423,
1.81178,
8.33257
],
[
10.5374,
1.77211,
8.41365
],
[
4.47241,
8.09466,
8.40542
],
[
10.69378,
8.04734,
8.45421
],
[
5.70812,
1.45081,
1.81035
],
[
11.95016,
1.37992,
1.4839
],
[
5.82639,
7.74357,
1.63782
],
[
12.05686,
7.73369,
1.50042
],
[
5.44308,
0.40139,
6.48767
],
[
11.73498,
0.32153,
6.65858
],
[
5.56486,
6.66377,
6.58318
],
[
11.84974,
6.64905,
6.64242
],
[
0.24448,
4.21578,
3.36665
],
[
6.44892,
4.19399,
3.47049
],
[
0.33567,
10.47215,
3.40261
],
[
6.60225,
10.4984,
3.44946
],
[
-0.17297,
3.86309,
8.74304
],
[
6.10076,
3.86406,
8.33875
],
[
0.01765,
10.15526,
8.67978
],
[
6.23639,
10.18509,
8.48131
],
[
2.65323,
4.53231,
3.3538
],
[
8.94292,
4.45432,
3.45225
],
[
2.77178,
10.71387,
3.51445
],
[
9.05871,
10.70963,
3.44342
],
[
2.35541,
3.47533,
8.80514
],
[
8.56729,
3.45716,
8.46318
],
[
2.51661,
9.78464,
8.73294
],
[
8.70624,
9.77501,
8.56748
],
[
3.27634,
1.19997,
1.66764
],
[
9.48236,
1.22766,
1.54065
],
[
3.39375,
7.46459,
1.59442
],
[
9.60677,
7.46455,
1.50151
],
[
2.92145,
0.77879,
6.48172
],
[
9.24407,
0.65491,
6.50791
],
[
3.07022,
7.02858,
6.55066
],
[
9.36712,
7.08362,
6.50837
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__09_13"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1005236762941263219909173
|
1005236762941263219909173396191098179213070096121709682595881853282215535468127024272135697285372236093294920972481122836491273886032671793463940588362092
| 2025-04-16T18:22:24
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -708.245533
|
[
[
0.118873,
-0.118873,
-1.072302
],
[
0.061804,
-0.061804,
-0.012684
],
[
-0.032644,
0.006455,
0.02272
],
[
-0.006455,
0.032644,
0.02272
],
[
-0.00916,
0.00916,
-0.008585
],
[
-0.00064,
-0.004497,
0.002334
],
[
0.004497,
0.00064,
0.002334
],
[
0.006209,
-0.006209,
0.006499
],
[
0.008987,
-0.008987,
-0.009633
],
[
0.007609,
-0.012616,
-0.0035
],
[
0.012616,
-0.007609,
-0.0035
],
[
-0.008574,
0.008574,
-0.002893
],
[
-0.000808,
0.000808,
-0.004583
],
[
-0.004823,
0.002651,
-0.002394
],
[
-0.002651,
0.004823,
-0.002394
],
[
-0.005666,
0.006069,
-0.001372
],
[
-0.006069,
0.005666,
-0.001372
],
[
-0.002356,
-0.011844,
0.071502
],
[
0.011844,
0.002356,
0.071502
],
[
0.00418,
-0.013461,
0.003005
],
[
0.013461,
-0.00418,
0.003005
],
[
-0.005316,
0.001391,
0.001788
],
[
-0.001391,
0.005316,
0.001788
],
[
0.071537,
-0.071537,
0.061897
],
[
0.027147,
-0.027147,
0.013068
],
[
-0.00616,
0.004443,
0.024535
],
[
-0.004443,
0.00616,
0.024535
],
[
0.007196,
-0.007196,
0.012606
],
[
0.007399,
-0.007399,
0.003277
],
[
-0.053966,
0.092938,
0.037155
],
[
-0.092938,
0.053966,
0.037155
],
[
-0.003992,
0.003992,
0.006141
],
[
0.001646,
-0.001646,
0.003487
],
[
0.009504,
-0.006706,
0.004838
],
[
0.006706,
-0.009504,
0.004838
],
[
0.002797,
-0.002797,
0.000659
],
[
-0.004223,
0.004223,
-0.008562
],
[
-0.005069,
0.005922,
0.005998
],
[
-0.005922,
0.005069,
0.005998
],
[
-0.030706,
0.030706,
0.0631
],
[
0.044447,
-0.044447,
0.050577
],
[
-0.134421,
0.134421,
0.023197
],
[
0.009099,
-0.009099,
0.015127
],
[
-0.000073,
0.000073,
0.005335
],
[
-0.000792,
0.000792,
0.006265
],
[
-0.007838,
0.007838,
0.004947
],
[
-0.000623,
0.000623,
0.009466
],
[
0.017014,
-0.017014,
0.011268
],
[
0.016066,
-0.016066,
-0.001147
],
[
-0.034391,
0.111562,
0.013599
],
[
-0.111562,
0.034391,
0.013599
],
[
-0.025674,
0.025674,
0.03815
],
[
-0.022053,
0.022053,
0.004009
],
[
0.015998,
-0.014552,
0.003898
],
[
0.014552,
-0.015998,
0.003898
],
[
0.005448,
-0.005448,
0.015981
],
[
0.003475,
-0.003475,
0.005878
],
[
-0.008211,
0.003367,
0.003476
],
[
-0.003367,
0.008211,
0.003476
],
[
-0.005128,
0.005128,
0.005963
],
[
-0.000132,
0.000132,
0.003972
],
[
0.000764,
0.013621,
0.033066
],
[
-0.013621,
-0.000764,
0.033066
],
[
0.066553,
-0.054476,
0.014322
],
[
0.015989,
-0.018465,
0.007529
],
[
-0.004571,
0.018241,
0.036944
],
[
-0.012562,
-0.003234,
0.023745
],
[
-0.018241,
0.004571,
0.036944
],
[
0.003234,
0.012562,
0.023745
],
[
0.018465,
-0.015989,
0.007529
],
[
0.054476,
-0.066553,
0.014322
],
[
0.00678,
-0.009532,
0.016318
],
[
0.006917,
-0.008984,
-0.003116
],
[
-0.10484,
-0.12563,
0.044086
],
[
-0.067888,
-0.032914,
-0.03284
],
[
0.12563,
0.10484,
0.044086
],
[
0.032914,
0.067888,
-0.03284
],
[
0.008984,
-0.006917,
-0.003116
],
[
0.009532,
-0.00678,
0.016318
],
[
-0.001388,
0.000708,
0.009177
],
[
-0.001352,
0.000798,
0.005986
],
[
0.003495,
-0.01705,
-0.000538
],
[
0.005415,
-0.016877,
0.007824
],
[
0.01705,
-0.003495,
-0.000538
],
[
0.016877,
-0.005415,
0.007824
],
[
-0.000798,
0.001352,
0.005986
],
[
-0.000708,
0.001388,
0.009177
],
[
-0.004789,
0.007357,
0.004559
],
[
-0.003073,
-0.003605,
0.003176
],
[
-0.004008,
0.003325,
0.008703
],
[
-0.008091,
0.001942,
0.008237
],
[
-0.003325,
0.004008,
0.008703
],
[
-0.001942,
0.008091,
0.008237
],
[
0.003605,
0.003073,
0.003176
],
[
-0.007357,
0.004789,
0.004559
]
] |
[] | null | null | null | null | null | null | 1.0854
| 0.043774
| null |
CO_8248935361663067979658130
|
8248935361663067979658130381598858417577838296149053888099915694945656535632544419202790406308896121448950706965194065456552746933546812756398171853459311
|
2639705733355507977968795864576582833041868118367214542679964745594049395302073474897022294623588071071293731631057866941687942752671096327423777027190112
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.83864,
1.12937,
4.2715
],
[
5.22123,
6.68281,
2.4706
],
[
1.37517,
5.24889,
2.47001
],
[
6.67273,
2.57526,
2.50362
],
[
5.32108,
6.58296,
7.75819
],
[
1.48398,
5.18253,
7.67634
],
[
6.73909,
2.46645,
7.70994
],
[
2.69639,
1.27162,
12.66576
],
[
5.39599,
6.50805,
12.64438
],
[
1.40377,
5.22835,
12.61083
],
[
6.69327,
2.54665,
12.64443
],
[
2.66152,
1.30649,
17.80849
],
[
5.2977,
6.60633,
17.69475
],
[
1.33705,
5.33001,
17.66835
],
[
6.59161,
2.61338,
17.70195
],
[
7.8804,
7.90931,
0.03985
],
[
3.99473,
4.02364,
0.03985
],
[
0.10138,
7.80538,
5.07622
],
[
4.11624,
3.84905,
5.10983
],
[
0.06129,
7.89133,
10.08903
],
[
4.03029,
3.88914,
10.12264
],
[
0.02038,
-0.03448,
15.17918
],
[
4.00249,
3.94764,
15.17918
],
[
0.88868,
3.07933,
4.90472
],
[
6.70906,
5.19497,
4.64893
],
[
2.81508,
6.90519,
0.2756
],
[
5.01643,
1.13534,
0.30921
],
[
1.19704,
2.77097,
9.81578
],
[
6.92704,
4.977,
9.88502
],
[
3.05122,
6.55475,
5.41567
],
[
5.36687,
0.89921,
5.44928
],
[
1.16173,
2.80628,
14.86294
],
[
6.88607,
5.01797,
14.86574
],
[
2.98902,
6.677,
10.46934
],
[
5.24462,
0.96141,
10.50295
],
[
1.0838,
2.88421,
19.96407
],
[
6.83661,
5.06743,
19.80184
],
[
2.85188,
6.83001,
15.47279
],
[
5.09161,
1.09855,
15.50639
],
[
3.78537,
0.18265,
0.90497
],
[
7.83559,
4.06844,
4.0763
],
[
4.27029,
-0.30228,
5.88225
],
[
0.06915,
3.89887,
9.27894
],
[
4.03026,
7.87377,
11.04196
],
[
0.04983,
3.91818,
14.25824
],
[
3.97302,
7.93102,
16.06757
],
[
7.96403,
3.94,
19.23816
],
[
0.83444,
3.13357,
1.35488
],
[
6.65127,
5.25277,
1.19519
],
[
2.99113,
6.61467,
3.78998
],
[
5.30695,
0.95929,
3.82359
],
[
0.70895,
3.25906,
6.4737
],
[
6.59601,
5.30803,
6.23568
],
[
3.08676,
6.44487,
8.89707
],
[
5.47675,
0.86367,
8.93067
],
[
1.22536,
2.74265,
11.4441
],
[
6.91061,
4.99343,
11.50115
],
[
2.82197,
6.82684,
13.86558
],
[
5.09478,
1.12846,
13.89919
],
[
1.18113,
2.78688,
16.47428
],
[
6.86499,
5.03905,
16.47123
],
[
2.92101,
6.80791,
18.84625
],
[
5.11371,
1.02942,
18.87986
],
[
0.56603,
1.59082,
4.26021
],
[
7.24298,
6.53586,
3.84806
],
[
1.33519,
7.03598,
0.95242
],
[
6.35243,
0.54023,
1.07829
],
[
4.88564,
2.61523,
0.98602
],
[
3.4102,
5.56919,
1.04468
],
[
5.36817,
4.66106,
3.84806
],
[
2.37719,
3.40198,
4.26021
],
[
0.60307,
1.43705,
9.09998
],
[
7.37904,
6.3522,
9.11195
],
[
1.65378,
7.14228,
6.02068
],
[
6.69695,
0.55548,
6.31177
],
[
4.77934,
2.29665,
6.05428
],
[
3.39495,
5.22467,
6.27817
],
[
5.55183,
4.52499,
9.11195
],
[
2.53096,
3.36495,
9.09998
],
[
0.70879,
1.43301,
14.07932
],
[
7.33437,
6.39679,
14.09179
],
[
1.55319,
7.12192,
11.14437
],
[
6.55879,
0.48293,
11.40196
],
[
4.7997,
2.39724,
11.17798
],
[
3.4675,
5.36283,
11.36836
],
[
5.50725,
4.56967,
14.09179
],
[
2.535,
3.25922,
14.07932
],
[
0.68957,
1.4548,
19.24293
],
[
7.31806,
6.42739,
18.98919
],
[
1.48132,
7.27847,
16.26602
],
[
6.48065,
0.65224,
16.26567
],
[
4.64315,
2.46911,
16.29962
],
[
3.29819,
5.44097,
16.23206
],
[
5.47665,
4.58598,
18.98919
],
[
2.51321,
3.27845,
19.24293
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__06_137"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1005391806180872548372812
|
10053918061808725483728128888635598187880675231548626697624197899503451478401072562928512521277313816581740562085043447532261636979949070350166632844901748
| 2025-04-16T21:56:50
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -707.854807
|
[
[
-0.136414,
0.136414,
0.9887
],
[
-0.008688,
0.008688,
-0.003072
],
[
-0.011556,
0.005981,
-0.016024
],
[
-0.005981,
0.011556,
-0.016024
],
[
0.013897,
-0.013897,
-0.046317
],
[
0.011957,
0.010994,
-0.0191
],
[
-0.010994,
-0.011957,
-0.0191
],
[
0.004575,
-0.004575,
0.027612
],
[
0.013594,
-0.013594,
0.005511
],
[
0.007395,
-0.004115,
0.01699
],
[
0.004115,
-0.007395,
0.01699
],
[
-0.004681,
0.004681,
-0.005184
],
[
-0.009198,
0.009198,
-0.01258
],
[
-0.002427,
0.012178,
-0.01022
],
[
-0.012178,
0.002427,
-0.01022
],
[
-0.010101,
0.004496,
-0.008292
],
[
-0.004496,
0.010101,
-0.008292
],
[
-0.0251,
0.010588,
-0.062591
],
[
-0.010588,
0.0251,
-0.062591
],
[
0.008014,
-0.011882,
0.000034
],
[
0.011882,
-0.008014,
0.000034
],
[
-0.0124,
0.001307,
0.000245
],
[
-0.001307,
0.0124,
0.000245
],
[
0.049478,
-0.049478,
-0.036056
],
[
0.03415,
-0.03415,
-0.00393
],
[
-0.00256,
0.016585,
-0.007831
],
[
-0.016585,
0.00256,
-0.007831
],
[
0.00543,
-0.00543,
-0.011012
],
[
0.014083,
-0.014083,
-0.014321
],
[
-0.023005,
0.037753,
-0.043597
],
[
-0.037753,
0.023005,
-0.043597
],
[
0.009997,
-0.009997,
-0.015252
],
[
-0.014375,
0.014375,
-0.019309
],
[
0.009787,
0.003,
-0.010874
],
[
-0.003,
-0.009787,
-0.010874
],
[
-0.010403,
0.010403,
0.001985
],
[
-0.002229,
0.002229,
-0.001118
],
[
-0.019937,
-0.003304,
0.002344
],
[
0.003304,
0.019937,
0.002344
],
[
-0.015712,
0.015712,
-0.011146
],
[
0.035812,
-0.035812,
0.00588
],
[
-0.069975,
0.069975,
-0.03131
],
[
0.011551,
-0.011551,
-0.012662
],
[
0.002365,
-0.002365,
-0.000802
],
[
-0.00137,
0.00137,
-0.001068
],
[
-0.012421,
0.012421,
-0.003272
],
[
-0.005808,
0.005808,
-0.00513
],
[
-0.009345,
0.009345,
-0.004607
],
[
-0.006567,
0.006567,
-0.009234
],
[
0.004202,
-0.101941,
-0.034439
],
[
0.101941,
-0.004202,
-0.034439
],
[
0.064152,
-0.064152,
-0.017863
],
[
0.027938,
-0.027938,
-0.01116
],
[
-0.001269,
0.016227,
-0.004825
],
[
-0.016227,
0.001269,
-0.004825
],
[
0.010506,
-0.010506,
-0.014536
],
[
0.005195,
-0.005195,
-0.015413
],
[
-0.00617,
0.004985,
0.000808
],
[
-0.004985,
0.00617,
0.000808
],
[
-0.002976,
0.002976,
0.003137
],
[
-0.004359,
0.004359,
0.000197
],
[
-0.006878,
0.012523,
-0.012586
],
[
-0.012523,
0.006878,
-0.012586
],
[
0.042029,
-0.050453,
0.01227
],
[
0.022818,
-0.032982,
-0.01638
],
[
-0.012199,
-0.002073,
-0.012952
],
[
-0.012143,
-0.004302,
-0.013332
],
[
0.002073,
0.012199,
-0.012952
],
[
0.004302,
0.012143,
-0.013332
],
[
0.032982,
-0.022818,
-0.01638
],
[
0.050453,
-0.042029,
0.01227
],
[
0.037241,
-0.021584,
-0.039421
],
[
0.010702,
-0.005458,
-0.023737
],
[
-0.024175,
0.016539,
-0.00166
],
[
-0.045958,
-0.015466,
-0.027866
],
[
-0.016539,
0.024175,
-0.00166
],
[
0.015466,
0.045958,
-0.027866
],
[
0.005458,
-0.010702,
-0.023737
],
[
0.021584,
-0.037241,
-0.039421
],
[
-0.002512,
0.011706,
0.000484
],
[
-0.001442,
-0.008526,
-0.004484
],
[
0.001546,
-0.009885,
-0.000968
],
[
0.007726,
-0.010489,
-0.009323
],
[
0.009885,
-0.001546,
-0.000968
],
[
0.010489,
-0.007726,
-0.009323
],
[
0.008526,
0.001442,
-0.004484
],
[
-0.011706,
0.002512,
0.000484
],
[
-0.006424,
0.002371,
-0.000661
],
[
-0.006036,
0.010121,
-0.009309
],
[
-0.003816,
-0.000388,
-0.004316
],
[
-0.014747,
0.006257,
-0.00172
],
[
0.000388,
0.003816,
-0.004316
],
[
-0.006257,
0.014747,
-0.00172
],
[
-0.010121,
0.006036,
-0.009309
],
[
-0.002371,
0.006424,
-0.000661
]
] |
[] | null | null | null | null | null | null | 1.007346
| 0.037389
| null |
CO_9298431436320203821046617
|
9298431436320203821046617766935336950867007472582652644323158385787223832099683790180970790608866841407528142952262924654720023519965804770959013384890517
|
3677017046647586427985089213322040756259087758998991034081744793833566595703442938463331243944220208919663132821963785284264566157670388327341983219267549
|
[
[
7.953607179,
-0.017582995,
0.033605284
],
[
-0.017582995,
7.953607179,
-0.033605284
],
[
0.08494012,
-0.08494012,
20.193241375
]
] |
[
[
2.57669,
1.39132,
5.67535
],
[
5.17821,
6.72582,
2.4646
],
[
1.38453,
5.25671,
2.43792
],
[
6.66491,
2.5659,
2.47153
],
[
5.32158,
6.58245,
7.72532
],
[
1.50174,
5.19451,
7.67725
],
[
6.72711,
2.44869,
7.71086
],
[
2.70011,
1.2679,
12.66723
],
[
5.40052,
6.50351,
12.6472
],
[
1.40789,
5.22955,
12.61552
],
[
6.69207,
2.54254,
12.64913
],
[
2.67011,
1.2979,
17.80817
],
[
5.30025,
6.60379,
17.70102
],
[
1.34256,
5.32485,
17.67011
],
[
6.59677,
2.60787,
17.70371
],
[
7.88505,
7.90461,
0.03601
],
[
3.99943,
4.01899,
0.03601
],
[
0.04814,
7.82145,
5.00546
],
[
4.10017,
3.90229,
5.03906
],
[
0.08368,
-0.06528,
10.12065
],
[
4.03329,
3.88433,
10.12065
],
[
0.03089,
-0.03897,
15.17688
],
[
4.00699,
3.93713,
15.17688
],
[
0.85577,
3.11225,
4.82722
],
[
6.69346,
5.21058,
4.61615
],
[
2.82282,
6.90203,
0.25182
],
[
5.01959,
1.12761,
0.28542
],
[
1.20043,
2.76758,
9.79843
],
[
6.92612,
4.97792,
9.86923
],
[
3.04116,
6.5402,
5.34086
],
[
5.38142,
0.90927,
5.37447
],
[
1.16733,
2.80069,
14.85752
],
[
6.89209,
5.01195,
14.86435
],
[
2.9888,
6.67885,
10.4703
],
[
5.24277,
0.96163,
10.50391
],
[
1.08743,
2.88058,
19.96208
],
[
6.83997,
5.06407,
19.79875
],
[
2.85994,
6.82156,
15.46858
],
[
5.10006,
1.09049,
15.50218
],
[
3.80125,
0.16677,
0.8691
],
[
7.8146,
4.08944,
4.03864
],
[
4.23135,
-0.26334,
5.82747
],
[
0.07177,
3.89625,
9.26244
],
[
4.03374,
7.8703,
11.04343
],
[
0.05517,
3.91285,
14.25143
],
[
3.99094,
7.9131,
16.05863
],
[
7.96763,
3.9364,
19.22933
],
[
0.82677,
3.14124,
1.3461
],
[
6.64566,
5.25838,
1.18887
],
[
2.98711,
6.44029,
3.75036
],
[
5.48133,
0.96332,
3.78396
],
[
0.78109,
3.18692,
6.43927
],
[
6.6028,
5.30123,
6.2079
],
[
3.07746,
6.46731,
8.89173
],
[
5.45431,
0.87297,
8.92533
],
[
1.23347,
2.73454,
11.42371
],
[
6.90956,
4.99447,
11.48541
],
[
2.82769,
6.82095,
13.85988
],
[
5.10067,
1.12274,
13.89349
],
[
1.18937,
2.77865,
16.46679
],
[
6.87285,
5.03119,
16.46788
],
[
2.93056,
6.80152,
18.82154
],
[
5.1201,
1.01987,
18.85515
],
[
0.5575,
1.59483,
4.29962
],
[
7.23901,
6.53256,
3.81197
],
[
1.33761,
7.02259,
0.91454
],
[
6.359,
0.53755,
1.0507
],
[
4.89903,
2.61282,
0.94814
],
[
3.41288,
5.56262,
1.0171
],
[
5.37147,
4.66502,
3.81197
],
[
2.37318,
3.41051,
4.29962
],
[
0.61602,
1.43326,
9.06653
],
[
7.3826,
6.35067,
9.0932
],
[
1.65876,
7.17329,
5.99544
],
[
6.65918,
0.53386,
6.31978
],
[
4.74833,
2.29167,
6.02904
],
[
3.41657,
5.26244,
6.28617
],
[
5.55337,
4.52144,
9.0932
],
[
2.53475,
3.35199,
9.06653
],
[
0.71325,
1.42889,
14.0693
],
[
7.34081,
6.3908,
14.08822
],
[
1.55484,
7.12209,
11.14622
],
[
6.56236,
0.48495,
11.3906
],
[
4.79953,
2.39559,
11.17983
],
[
3.46547,
5.35926,
11.357
],
[
5.51323,
4.56323,
14.08822
],
[
2.53913,
3.25477,
14.0693
],
[
0.69504,
1.4498,
19.23777
],
[
7.32278,
6.42382,
18.98168
],
[
1.49223,
7.27911,
16.26042
],
[
6.4942,
0.65528,
16.25557
],
[
4.64251,
2.4582,
16.29403
],
[
3.29515,
5.42742,
16.22196
],
[
5.48022,
4.58126,
18.98168
],
[
2.51822,
3.27297,
19.23777
]
] |
[
true,
true,
true
] |
Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Fe",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__caxis__04_112"
] | null |
data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1005314678355602086707988
|
10053146783556020867079889574913815568223882170450621598910528968227135925161185766947856512985668700862172486993753058476479733559275260222588722527362888
| 2025-04-16T18:31:06
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -927.525188
|
[
[
-0.007005,
-0.002706,
0.005939
],
[
-0.000454,
0.002088,
-0.000183
],
[
0.001415,
0.000259,
-0.000574
],
[
0.001929,
-0.000549,
-0.001833
],
[
-0.053293,
-0.022296,
-0.007179
],
[
0.000226,
-0.001989,
0.003534
],
[
0.001373,
-0.002567,
-0.001011
],
[
-0.006608,
-0.00119,
-0.017743
],
[
0.022114,
0.005958,
0.080836
],
[
-0.002036,
0.001638,
-0.004243
],
[
0.001131,
0.001568,
0.016499
],
[
0.001439,
0.003321,
0.006957
],
[
0.006259,
0.00945,
0.012631
],
[
0.008818,
-0.002424,
0.005744
],
[
-0.006239,
-0.008786,
-0.001268
],
[
-0.003885,
0.011379,
-0.007258
],
[
0.000559,
0.001401,
-0.001396
],
[
-0.004943,
-0.008253,
-0.012011
],
[
0.001149,
0.000533,
-0.001668
],
[
0.017348,
0.019499,
0.04618
],
[
-0.000846,
-0.00069,
-0.000869
],
[
0.001098,
-0.009255,
0.006625
],
[
0.001781,
-0.001886,
-0.002799
],
[
0.003048,
0.001093,
0.010019
],
[
-0.006037,
-0.008255,
-0.00551
],
[
-0.008412,
-0.002244,
0.003094
],
[
0.005626,
0.02545,
-0.021734
],
[
-0.018935,
-0.00052,
-0.025742
],
[
0.062102,
-0.008792,
-0.06055
],
[
0.002446,
0.004884,
-0.002545
],
[
0.005392,
0.00371,
-0.007303
],
[
0.026694,
0.008511,
-0.017314
],
[
-0.012199,
-0.005728,
-0.009527
],
[
-0.000415,
-0.002649,
0.003656
],
[
-0.002848,
0.00752,
0.000927
],
[
0.010185,
-0.022034,
-0.035888
],
[
0.001696,
-0.002496,
-0.008741
],
[
0.006517,
0.057773,
-0.040432
],
[
-0.001395,
0.00301,
-0.000517
],
[
-0.019647,
-0.001569,
0.022291
],
[
-0.006607,
0.001524,
-0.069858
],
[
-0.001475,
0.001715,
0.004101
],
[
-0.00089,
0.00063,
-0.014704
],
[
0.005394,
-0.00098,
-0.012721
],
[
0.006449,
-0.001171,
-0.015851
],
[
-0.000524,
-0.000243,
-0.004892
],
[
0.002325,
-0.001196,
-0.003826
],
[
-0.0029,
0.000574,
0.004041
],
[
-0.000227,
0.001475,
0.0032
],
[
-0.001918,
0.00204,
0.010843
],
[
-0.000938,
0.001506,
-0.000948
],
[
-0.005174,
-0.004328,
-0.035692
],
[
0.002634,
-0.006008,
-0.00382
],
[
0.0006,
0.000242,
-0.003534
],
[
0.002615,
-0.001055,
-0.000214
],
[
-0.000402,
0.00116,
0.002943
],
[
-0.001528,
-0.002689,
-0.000561
],
[
-0.003426,
0.007074,
0.002659
],
[
-0.005533,
-0.023418,
0.012169
],
[
0.003648,
-0.002646,
0.007999
],
[
0.001276,
-0.002566,
0.001281
],
[
0.001958,
-0.00314,
0.001749
],
[
0.003736,
-0.006433,
0.000981
],
[
-0.004241,
-0.000958,
0.005729
],
[
-0.001559,
0.01033,
0.003397
],
[
-0.001596,
-0.000027,
0.002285
],
[
-0.000569,
0.004029,
-0.002107
],
[
0.010373,
0.002933,
0.010918
],
[
0.007957,
0.004032,
0.006606
],
[
0.0009,
-0.001097,
0.001724
],
[
0.002286,
0.0021,
-0.001083
],
[
0.000856,
0.005588,
0.003776
],
[
-0.004552,
0.001109,
-0.00123
],
[
-0.001314,
0.003933,
0.000841
],
[
-0.002635,
-0.003345,
0.002096
],
[
0.004207,
0.002018,
0.004273
],
[
0.002061,
-0.000952,
-0.001629
],
[
0.001985,
-0.060243,
0.031926
],
[
0.003316,
-0.002602,
-0.001867
],
[
0.000422,
-0.011235,
0.000245
],
[
-0.003807,
0.007715,
-0.000106
],
[
-0.002466,
0.001953,
0.001915
],
[
-0.001443,
0.00095,
-0.003376
],
[
0.000605,
0.011543,
0.013845
],
[
0.002015,
-0.000634,
0.00142
],
[
0.001353,
0.007384,
0.003813
],
[
0.00272,
-0.002635,
-0.003326
],
[
-0.038166,
0.002912,
0.017444
],
[
0.000491,
-0.000323,
-0.000891
],
[
-0.002918,
0.00175,
0.001273
],
[
0.003573,
0.000501,
-0.001662
],
[
-0.014943,
0.000617,
0.01719
],
[
0.003413,
-0.000102,
0.00037
],
[
0.003629,
0.002057,
0.00254
],
[
0.004525,
0.000165,
-0.002838
],
[
-0.00115,
0.003527,
0.000715
],
[
0.006278,
0.001387,
-0.003556
],
[
-0.002322,
0.00133,
0.000015
],
[
-0.004746,
-0.001978,
0.003266
],
[
-0.000384,
-0.002953,
0.004106
],
[
-0.058467,
-0.005711,
0.032736
],
[
0.00165,
0.001775,
0.000407
],
[
0.003911,
-0.000031,
-0.000597
],
[
-0.010314,
0.000812,
-0.001275
],
[
-0.00333,
0.001069,
-0.000963
],
[
0.000418,
0.001504,
0.004463
],
[
-0.002334,
0.001254,
-0.001526
],
[
0.019369,
0.000508,
0.018905
],
[
0.012448,
-0.001309,
-0.001596
],
[
0.000272,
0.000586,
0.001951
],
[
0.001524,
-0.000622,
-0.003047
],
[
0.001221,
0.000333,
0.009841
],
[
-0.000472,
-0.00042,
-0.002512
],
[
-0.002365,
0.000893,
0.00148
],
[
-0.002419,
0.000923,
-0.003176
],
[
0.018587,
-0.003407,
0.009435
],
[
0.007951,
-0.003606,
0.000136
],
[
-0.00027,
0.000845,
0.004226
],
[
0.004226,
-0.000401,
-0.001387
]
] |
[] | null | null | null | null | null | null | 0.087179
| 0.013233
| null |
CO_3041725774128431380839557
|
3041725774128431380839557056758143971792741573380690577058334214406886981770418663713403164703578791858472037977528508447253554602958315478321253450803551
|
1154328428359406912068852512030931563591347732280909099894131753773709907284941813320888209518225354303107510193304615382123927180634882539219088355425801
|
[
[
12.558644885,
-0.036274719,
-0.063954091
],
[
0.261561646,
12.639507507,
0.080863947
],
[
-0.602779187,
-1.254220326,
10.713810184
]
] |
[
[
3.21408,
3.16926,
0.0948
],
[
8.67695,
2.03655,
10.66324
],
[
3.30899,
9.47642,
0.07207
],
[
8.92752,
8.22592,
10.68112
],
[
11.11905,
1.58989,
5.3649
],
[
2.98773,
8.82622,
5.4191
],
[
9.3286,
8.82521,
5.33354
],
[
1.3285,
1.33824,
2.33335
],
[
7.6531,
1.29626,
2.25788
],
[
1.51641,
7.63176,
2.3215
],
[
7.80033,
7.60132,
2.27127
],
[
1.27837,
0.61232,
7.72948
],
[
7.47598,
0.63944,
7.50254
],
[
1.28225,
6.89984,
7.7051
],
[
7.5624,
6.90418,
7.58703
],
[
4.54552,
4.40633,
3.24801
],
[
10.82174,
4.5106,
2.96237
],
[
4.70881,
10.78894,
3.1722
],
[
10.99047,
10.78312,
3.01408
],
[
4.35802,
3.72364,
8.43219
],
[
10.6519,
3.6742,
8.38185
],
[
4.48231,
10.07466,
8.50034
],
[
10.76167,
10.01403,
8.44049
],
[
1.42863,
4.4963,
2.74393
],
[
7.71484,
4.47741,
2.72878
],
[
1.58741,
10.80337,
2.79876
],
[
7.86405,
10.78267,
2.73605
],
[
1.19203,
3.71978,
8.11445
],
[
7.49261,
3.7412,
7.9472
],
[
1.34752,
10.0871,
8.16007
],
[
7.62669,
10.07702,
8.02523
],
[
4.51689,
1.31499,
2.77436
],
[
10.80652,
1.30225,
2.36564
],
[
4.66084,
7.60063,
2.72278
],
[
10.94514,
7.62732,
2.55925
],
[
4.33917,
0.5751,
8.0695
],
[
10.57079,
0.51502,
8.11751
],
[
4.40722,
6.89706,
8.0301
],
[
10.69802,
6.87537,
7.94313
],
[
1.03352,
1.3781,
3.91717
],
[
7.84627,
1.31144,
3.8423
],
[
1.5773,
7.69891,
3.94408
],
[
7.93418,
7.66457,
3.88908
],
[
1.32969,
0.64207,
9.35366
],
[
7.57883,
0.68632,
9.12428
],
[
1.36984,
6.99409,
9.32682
],
[
7.65782,
6.97672,
9.20848
],
[
4.50154,
4.35856,
1.62372
],
[
10.73264,
4.49211,
1.33793
],
[
4.6132,
10.71382,
1.55086
],
[
10.89852,
10.7335,
1.3942
],
[
4.29105,
3.67464,
6.84918
],
[
10.70044,
3.44966,
6.77146
],
[
4.35019,
10.02491,
6.88267
],
[
10.69452,
10.00728,
6.81394
],
[
1.5226,
5.75837,
1.8475
],
[
7.78261,
5.7235,
1.79984
],
[
1.74518,
12.08022,
1.96443
],
[
7.98831,
12.04476,
1.86503
],
[
1.30094,
5.00798,
7.28137
],
[
7.60192,
5.03319,
7.12062
],
[
1.48339,
11.35873,
7.30483
],
[
7.77727,
11.34884,
7.17838
],
[
1.44507,
3.27821,
1.7465
],
[
7.71935,
3.24933,
1.73494
],
[
1.62619,
9.60615,
1.78343
],
[
7.90566,
9.57226,
1.7347
],
[
1.13407,
2.49286,
7.15814
],
[
7.5112,
2.52089,
7.00001
],
[
1.38507,
8.88387,
7.15678
],
[
7.65472,
8.87307,
7.01721
],
[
4.39484,
0.0148,
3.58946
],
[
10.7193,
0.11081,
3.37997
],
[
4.53517,
6.34758,
3.59943
],
[
10.82421,
6.39082,
3.4573
],
[
4.26344,
-0.7008,
8.94786
],
[
10.44237,
-0.76155,
8.94369
],
[
4.27869,
5.61862,
8.8763
],
[
10.56769,
5.58037,
8.75211
],
[
4.55834,
2.5317,
3.72603
],
[
10.82679,
2.53505,
3.33381
],
[
4.63321,
8.81837,
3.71387
],
[
10.90376,
8.84666,
3.54947
],
[
4.32639,
1.79098,
9.07064
],
[
10.52122,
1.73716,
9.08315
],
[
4.36968,
8.09779,
9.04475
],
[
10.64693,
8.05697,
8.98131
],
[
5.77569,
1.30624,
1.86102
],
[
12.06912,
1.25947,
1.5004
],
[
5.91899,
7.66374,
1.84
],
[
12.21151,
7.68115,
1.69625
],
[
5.58938,
0.60868,
7.17503
],
[
11.87798,
0.54211,
7.25662
],
[
5.67361,
6.96205,
7.16248
],
[
11.98038,
6.95627,
7.09864
],
[
0.12947,
4.48101,
3.5808
],
[
6.46048,
4.45619,
3.61369
],
[
0.28646,
10.77706,
3.63199
],
[
6.60406,
10.73112,
3.60958
],
[
-0.06026,
3.71771,
9.03121
],
[
6.24161,
3.72154,
8.86336
],
[
0.07422,
10.02323,
9.01891
],
[
6.37081,
10.00225,
8.90645
],
[
2.64826,
4.41529,
3.69295
],
[
8.98409,
4.42813,
3.61645
],
[
2.77335,
10.64234,
3.81289
],
[
9.09419,
10.67733,
3.71623
],
[
2.43468,
3.58692,
9.07358
],
[
8.7117,
3.63997,
8.94429
],
[
2.55647,
9.97454,
9.15748
],
[
8.8307,
9.92934,
9.02524
],
[
3.28651,
1.45417,
1.8043
],
[
9.5548,
1.38657,
1.45253
],
[
3.44944,
7.72168,
1.72744
],
[
9.72239,
7.71688,
1.57965
],
[
3.09837,
0.65535,
7.14848
],
[
9.47349,
0.65192,
7.00743
],
[
3.19291,
7.02366,
7.04323
],
[
9.49538,
7.03414,
6.94658
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__GGA__03_3"
] | null |
data/MD/3484/MD_6739348826143086842023484.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=120#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nLCLIMB= TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "6739348826143086842023484213199332429855933502314844933045973481721242986516390639567249961916388531486663049821852876253426551643818487932027431308400258", "id": "MD_6739348826143086842023484"}
|
PO_1005465190290954694680396
|
10054651902909546946803960930210051684452891847343519550654002768887874427051828270709699559852252665313430373146489422351963136472270996689137212661571540
| 2025-04-16T15:18:37
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.21613
|
[
[
0.112777,
-0.112777,
0.005509
],
[
-0.014816,
-0.022689,
0.001923
],
[
0.001862,
0.00794,
-0.000776
],
[
-0.000617,
0.003222,
0.011028
],
[
-0.005219,
-0.000717,
0.001659
],
[
-0.002731,
0.002731,
-0.008393
],
[
0.010341,
-0.010359,
-0.019029
],
[
-0.00794,
-0.001862,
-0.000776
],
[
0.000717,
0.005219,
0.001659
],
[
-0.003222,
0.000617,
0.011028
],
[
-0.001931,
0.003925,
0.006519
],
[
0.005722,
-0.005722,
-0.005842
],
[
0.022689,
0.014816,
0.001923
],
[
-0.003925,
0.001931,
0.006519
],
[
0.010359,
-0.010341,
-0.019029
],
[
0.004251,
-0.00212,
-0.005176
],
[
0.00212,
-0.004251,
-0.005176
],
[
-0.003903,
0.004958,
0.006229
],
[
-0.001769,
-0.012637,
0.008304
],
[
0.012637,
0.001769,
0.008304
],
[
-0.004958,
0.003903,
0.006229
],
[
-0.002503,
0.008372,
-0.007171
],
[
-0.008372,
0.002503,
-0.007171
],
[
-0.001103,
0.001103,
0.004276
],
[
-0.006442,
-0.024033,
0.018346
],
[
-0.01269,
0.00574,
0.006918
],
[
-0.021125,
0.019787,
0.008216
],
[
0.030023,
0.019941,
-0.002407
],
[
-0.032144,
0.032144,
-0.023285
],
[
0.031913,
-0.019915,
-0.024627
],
[
-0.00574,
0.01269,
0.006918
],
[
-0.019941,
-0.030023,
-0.002407
],
[
0.012317,
-0.012317,
0.00949
],
[
-0.019787,
0.021125,
0.008216
],
[
-0.026207,
0.005403,
-0.013772
],
[
-0.009663,
0.009663,
0.013953
],
[
0.024033,
0.006442,
0.018346
],
[
-0.005403,
0.026207,
-0.013772
],
[
0.019915,
-0.031913,
-0.024627
],
[
-0.029549,
0.029549,
0.010074
],
[
0.000985,
-0.000985,
-0.004621
],
[
-0.000185,
-0.011071,
0.00084
],
[
0.024336,
0.0315,
0.007148
],
[
0.011071,
0.000185,
0.00084
],
[
-0.0315,
-0.024336,
0.007148
],
[
-0.005736,
0.005736,
-0.017077
],
[
0.003075,
-0.003075,
0.004084
],
[
-0.007701,
0.007701,
0.000604
],
[
0.00522,
-0.000874,
0.004082
],
[
0.011265,
-0.014134,
0.000392
],
[
0.00027,
-0.007284,
0.006611
],
[
-0.001564,
0.000974,
0.004353
],
[
-0.008286,
0.008286,
-0.005653
],
[
-0.001048,
0.000735,
-0.01337
],
[
0.014134,
-0.011265,
0.000392
],
[
-0.000974,
0.001564,
0.004353
],
[
0.001563,
-0.001563,
0.002361
],
[
0.007284,
-0.00027,
0.006611
],
[
-0.013219,
0.015429,
0.005429
],
[
0.009756,
-0.009756,
-0.012055
],
[
0.000874,
-0.00522,
0.004082
],
[
-0.015429,
0.013219,
0.005429
],
[
-0.000735,
0.001048,
-0.01337
],
[
-0.00916,
0.012136,
0.004408
],
[
-0.030546,
0.028382,
0.009988
],
[
0.00969,
-0.009578,
-0.008425
],
[
-0.015202,
-0.020301,
0.013968
],
[
0.018694,
0.01221,
-0.000001
],
[
0.010447,
-0.00975,
0.007205
],
[
0.016342,
-0.025298,
0.004158
],
[
-0.012136,
0.00916,
0.004408
],
[
-0.034418,
0.008996,
-0.004656
],
[
-0.011182,
-0.017181,
-0.002925
],
[
-0.02386,
-0.001551,
-0.008201
],
[
0.00975,
-0.010447,
0.007205
],
[
0.009578,
-0.00969,
-0.008425
],
[
0.000506,
0.006539,
-0.022129
],
[
0.017181,
0.011182,
-0.002925
],
[
-0.006989,
-0.032783,
0.016766
],
[
0.032783,
0.006989,
0.016766
],
[
-0.002485,
0.00266,
0.002893
],
[
-0.01221,
-0.018694,
-0.000001
],
[
0.01262,
0.024264,
-0.003018
],
[
-0.017691,
0.008431,
0.001375
],
[
0.020301,
0.015202,
0.013968
],
[
-0.00266,
0.002485,
0.002893
],
[
-0.008996,
0.034418,
-0.004656
],
[
-0.003563,
-0.020543,
-0.00979
],
[
0.025298,
-0.016342,
0.004158
],
[
-0.008431,
0.017691,
0.001375
],
[
-0.006539,
-0.000506,
-0.022129
],
[
0.001551,
0.02386,
-0.008201
],
[
-0.024264,
-0.01262,
-0.003018
],
[
-0.028382,
0.030546,
0.009988
],
[
0.020543,
0.003563,
-0.00979
]
] |
[] | null | null | null | null | null | null | 0.159586
| 0.021587
| null |
CO_5313988316295174481911376
|
5313988316295174481911376298183514220514927925081831995123259794878463161268976178523769490373632312575089502042432071165735092554959455339502304342112634
|
4971883616266146449336317389343470331065173493758637013249067548119582086323937104827077749777342480224403961624439108321390194942408736045880167850841868
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.99003,
15.8713,
2.7371
],
[
5.20443,
6.49582,
2.56895
],
[
1.39295,
5.18855,
2.42569
],
[
6.71756,
2.70971,
2.45728
],
[
10.55044,
1.18337,
2.56801
],
[
13.25601,
6.60533,
2.43311
],
[
9.35321,
5.2607,
2.40268
],
[
14.72913,
2.52297,
2.43386
],
[
2.73255,
9.36724,
2.55984
],
[
1.20621,
13.20012,
2.44911
],
[
6.54481,
10.70365,
2.44655
],
[
10.63496,
9.22638,
2.4625
],
[
13.36552,
14.65691,
2.56895
],
[
9.15768,
13.31652,
2.44655
],
[
14.60064,
10.50813,
2.40268
],
[
0.12622,
0.03485,
-0.01591
],
[
3.93742,
3.84605,
-0.01591
],
[
7.84155,
15.8753,
-0.02233
],
[
12.0095,
3.88778,
0.02581
],
[
0.02814,
7.90818,
0.01764
],
[
3.98603,
12.01979,
-0.02233
],
[
7.91596,
7.9657,
0.04341
],
[
11.89563,
11.94538,
0.04341
],
[
0.9606,
3.01167,
4.68478
],
[
6.85447,
5.06228,
4.70945
],
[
2.93727,
6.77801,
0.3155
],
[
5.1895,
1.15887,
0.33528
],
[
9.10021,
2.84878,
4.70096
],
[
14.7162,
5.14514,
4.58433
],
[
10.82704,
6.7958,
0.23468
],
[
13.13967,
0.97865,
0.32367
],
[
1.06715,
10.81747,
4.69279
],
[
6.98812,
12.87322,
4.71272
],
[
2.75705,
14.72818,
0.32711
],
[
5.01465,
9.11573,
0.31876
],
[
9.18169,
10.67964,
4.61177
],
[
14.79905,
13.00687,
4.70945
],
[
10.74561,
14.84669,
0.31876
],
[
13.06553,
9.0343,
0.23468
],
[
3.95881,
15.90253,
0.49048
],
[
15.81337,
4.04797,
3.97556
],
[
11.93208,
15.86715,
0.95073
],
[
8.08773,
4.06886,
4.09838
],
[
3.99419,
7.92925,
0.95073
],
[
-0.15293,
11.82995,
4.09021
],
[
11.92249,
7.93885,
0.82362
],
[
8.08294,
11.7784,
3.99868
],
[
0.83465,
3.13761,
1.29382
],
[
6.88123,
5.03963,
1.33622
],
[
2.98062,
6.77965,
3.69171
],
[
5.36504,
1.32878,
3.74232
],
[
9.09393,
2.88583,
1.32776
],
[
14.66754,
5.19379,
1.2002
],
[
10.83036,
6.78956,
3.61324
],
[
13.13803,
0.9353,
3.69988
],
[
1.03009,
10.82375,
1.31959
],
[
7.10726,
12.75408,
1.32193
],
[
2.58714,
14.55264,
3.73415
],
[
4.96404,
9.1181,
3.6954
],
[
9.2257,
10.63564,
1.22827
],
[
14.82171,
12.98011,
1.33622
],
[
10.74324,
14.89729,
3.6954
],
[
13.07178,
9.03097,
3.61324
],
[
0.42044,
1.63007,
3.99187
],
[
7.13592,
6.50075,
3.97452
],
[
1.50934,
7.1656,
1.03073
],
[
6.52027,
0.68185,
1.1497
],
[
4.68673,
2.47792,
1.15114
],
[
3.45185,
5.42354,
1.10456
],
[
5.51177,
4.48798,
3.94867
],
[
2.3422,
3.55183,
3.99187
],
[
8.54499,
1.49511,
3.95068
],
[
15.16688,
6.53958,
3.82575
],
[
9.43262,
7.19856,
1.00952
],
[
14.49414,
0.46408,
1.11273
],
[
12.75208,
2.40658,
1.0389
],
[
11.29503,
5.42065,
1.01478
],
[
13.32175,
4.69446,
3.82575
],
[
10.52493,
3.16218,
3.94236
],
[
0.75374,
9.39275,
3.93419
],
[
7.52213,
14.25732,
4.01977
],
[
1.438,
15.23095,
1.14297
],
[
6.454,
8.77165,
1.02693
],
[
4.46384,
10.45344,
1.11493
],
[
3.23407,
13.39741,
1.14153
],
[
5.60402,
12.33921,
4.01977
],
[
2.42082,
11.37269,
3.94251
],
[
8.73696,
9.28252,
3.85708
],
[
15.37336,
14.34957,
3.94867
],
[
9.4079,
15.3975,
1.11493
],
[
14.44068,
8.56631,
1.01478
],
[
12.66278,
10.42871,
1.00952
],
[
11.08969,
13.40734,
1.02693
],
[
13.36058,
12.72541,
3.97452
],
[
10.57882,
11.12438,
3.85708
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__03_89"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_1005445604807328642679137
|
10054456048073286426791371347850393463822412053174795947424059397489955534700889871858720040718409094097812901929388016342445898015626278155784992287843630
| 2025-04-16T21:44:51
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -731.483763
|
[
[
-0.3865,
0.346232,
0
],
[
-0.000812,
0.01013,
0
],
[
0.000783,
0.012635,
0
],
[
0.027725,
-0.037885,
0
],
[
0.018318,
-0.015357,
0
],
[
0.003986,
-0.000752,
0
],
[
-0.008619,
-0.002202,
0
],
[
-0.011602,
0.015219,
0
],
[
0.005861,
0.011137,
0.00222
],
[
0.005861,
0.011137,
-0.00222
],
[
0.048519,
-0.020042,
0.026767
],
[
0.048519,
-0.020042,
-0.026767
],
[
0.015507,
-0.007113,
-0.001058
],
[
0.015507,
-0.007113,
0.001058
],
[
-0.012594,
-0.010177,
-0.008702
],
[
-0.012594,
-0.010177,
0.008702
],
[
0.000538,
-0.011272,
0
],
[
-0.004675,
-0.011068,
0
],
[
0.010814,
-0.002286,
0
],
[
0.008496,
-0.01861,
0
],
[
-0.001104,
0.06619,
0
],
[
0.00469,
0.022743,
0
],
[
-0.040589,
0.003721,
0
],
[
0.008017,
-0.010594,
0.000724
],
[
0.008017,
-0.010594,
-0.000724
],
[
0.008604,
-0.05106,
0.050225
],
[
0.008604,
-0.05106,
-0.050225
],
[
0.007451,
0.012427,
-0.007744
],
[
0.007451,
0.012427,
0.007744
],
[
0.010296,
-0.002721,
0.001877
],
[
0.010296,
-0.002721,
-0.001877
],
[
0.016585,
-0.019313,
0
],
[
-0.004118,
-0.03542,
0
],
[
-0.005524,
0.016014,
0
],
[
-0.023132,
0.018631,
0
],
[
0.009782,
0.002109,
0
],
[
0.019563,
-0.010747,
0
],
[
-0.002415,
-0.037805,
0
],
[
-0.015142,
0.047613,
0
],
[
-0.002603,
-0.027927,
-0.016967
],
[
-0.002603,
-0.027927,
0.016967
],
[
0.00994,
0.022035,
-0.003196
],
[
0.00994,
0.022035,
0.003196
],
[
-0.003542,
-0.005756,
0.000458
],
[
-0.003542,
-0.005756,
-0.000458
],
[
0.009636,
-0.018953,
-0.015252
],
[
0.009636,
-0.018953,
0.015252
],
[
-0.005056,
0.013801,
0
],
[
-0.009305,
0.020889,
0
],
[
0.014462,
-0.018809,
0
],
[
0.025715,
0.083124,
0
],
[
0.006383,
-0.015786,
0
],
[
0.048428,
0.011883,
0
],
[
0.016724,
-0.001451,
0
],
[
-0.098251,
-0.021078,
0
],
[
0.010642,
0.015772,
0.008798
],
[
0.010642,
0.015772,
-0.008798
],
[
-0.007132,
-0.013203,
0.007204
],
[
-0.007132,
-0.013203,
-0.007204
],
[
-0.010722,
-0.015461,
-0.002192
],
[
-0.010722,
-0.015461,
0.002192
],
[
0.00517,
-0.024465,
-0.014623
],
[
0.00517,
-0.024465,
0.014623
],
[
-0.006497,
0.011025,
0
],
[
-0.011794,
0.004616,
0
],
[
0.01657,
-0.036409,
0
],
[
0.029327,
0.094492,
0
],
[
0.009056,
-0.014606,
0
],
[
0.02655,
-0.029996,
0
],
[
-0.001861,
-0.004799,
0
],
[
-0.044094,
-0.016252,
0
],
[
0.011078,
0.011274,
0.009206
],
[
0.011078,
0.011274,
-0.009206
],
[
-0.012536,
-0.01037,
-0.039562
],
[
-0.012536,
-0.01037,
0.039562
],
[
-0.001562,
-0.008032,
0.001344
],
[
-0.001562,
-0.008032,
-0.001344
],
[
0.018307,
-0.023088,
-0.002348
],
[
0.018307,
-0.023088,
0.002348
],
[
-0.004951,
0.00049,
0
],
[
-0.009697,
0.002135,
0
],
[
0.011845,
-0.041858,
0
],
[
0.022139,
0.052374,
0
],
[
0.010842,
-0.019432,
0
],
[
0.085424,
-0.011171,
0
],
[
0.032956,
0.005186,
0
],
[
-0.026418,
-0.000278,
0
],
[
0.012607,
0.003617,
0.00391
],
[
0.012607,
0.003617,
-0.00391
],
[
-0.020989,
-0.004828,
0.003266
],
[
-0.020989,
-0.004828,
-0.003266
],
[
-0.014581,
-0.015619,
-0.005821
],
[
-0.014581,
-0.015619,
0.005821
],
[
-0.012398,
0.004046,
-0.003372
],
[
-0.012398,
0.004046,
0.003372
],
[
0.004233,
-0.016776,
0
],
[
0.021184,
0.080597,
0
],
[
0.00769,
0.010775,
0
],
[
-0.001433,
0.009526,
0
],
[
0.009073,
-0.017113,
0
],
[
0.059089,
-0.022094,
0
],
[
0.022535,
-0.014702,
0
],
[
-0.05179,
-0.004247,
0
],
[
-0.005779,
0.012499,
0.005798
],
[
-0.005779,
0.012499,
-0.005798
],
[
0.005794,
0.012064,
0.005996
],
[
0.005794,
0.012064,
-0.005996
],
[
-0.014338,
-0.011623,
-0.001819
],
[
-0.014338,
-0.011623,
0.001819
],
[
0.018287,
-0.050126,
-0.049805
],
[
0.018287,
-0.050126,
0.049805
]
] |
[] | null | null | null | null | null | null | 0.518902
| 0.032481
| null |
CO_1003647646598392073100342
|
1003647646598392073100342092657170875493898303484443374776695082277480433074766817912297467660649954842851595497859603830237554973663905093221105580545850
|
10892977001995456442314022133074580954188720375608689661307964012144662674974472915780520480542182715813233374087579136475175015543743441424561901056657753
|
[
[
16.775576695,
0,
0
],
[
0,
10.220661,
0
],
[
0,
0,
10.099253046
]
] |
[
[
9.0977,
5.67298,
6.31203
],
[
0.02105,
6.21817,
1.26241
],
[
0.00311,
6.24306,
6.31203
],
[
8.44843,
6.17368,
1.26241
],
[
4.22661,
1.07388,
1.26241
],
[
4.24435,
1.04874,
6.31203
],
[
12.56742,
1.11975,
1.26241
],
[
12.38595,
1.2549,
6.31203
],
[
-0.01136,
4.03415,
3.79777
],
[
-0.01136,
4.03415,
8.8263
],
[
8.43012,
3.91475,
3.78873
],
[
8.43012,
3.91475,
8.83533
],
[
4.18609,
9.08406,
3.79256
],
[
4.18609,
9.08406,
8.8315
],
[
12.61513,
9.16177,
3.813
],
[
12.61513,
9.16177,
8.81106
],
[
2.41579,
3.8921,
1.26241
],
[
2.41393,
3.91243,
6.31203
],
[
10.79271,
3.87224,
1.26241
],
[
6.63755,
8.94687,
1.26241
],
[
6.64237,
8.81002,
6.31203
],
[
15.02316,
9.06486,
1.26241
],
[
15.0681,
9.16738,
6.31203
],
[
2.42702,
6.29177,
3.78101
],
[
2.42702,
6.29177,
8.84305
],
[
10.93944,
6.24311,
3.75794
],
[
10.93944,
6.24311,
8.86613
],
[
6.61021,
1.09248,
3.80896
],
[
6.61021,
1.09248,
8.81511
],
[
14.95366,
1.26645,
3.79264
],
[
14.95366,
1.26645,
8.83142
],
[
5.98208,
3.90703,
1.26241
],
[
5.99484,
3.88058,
6.31203
],
[
14.3453,
3.94965,
1.26241
],
[
14.26061,
4.00109,
6.31203
],
[
1.8125,
9.02334,
1.26241
],
[
1.7783,
9.04852,
6.31203
],
[
10.20787,
8.97852,
1.26241
],
[
10.21896,
8.87048,
6.31203
],
[
6.06006,
6.27013,
3.83666
],
[
6.06006,
6.27013,
8.78741
],
[
14.41681,
6.36501,
3.78982
],
[
14.41681,
6.36501,
8.83424
],
[
1.78763,
1.21143,
3.78626
],
[
1.78763,
1.21143,
8.83781
],
[
10.15557,
1.14537,
3.81208
],
[
10.15557,
1.14537,
8.81199
],
[
-0.00808,
2.04653,
1.26241
],
[
16.74775,
2.08408,
6.31203
],
[
8.37237,
1.98384,
1.26241
],
[
8.33906,
1.80249,
6.31203
],
[
4.22561,
7.11572,
1.26241
],
[
4.09139,
7.11536,
6.31203
],
[
12.62846,
7.15295,
1.26241
],
[
12.77447,
7.2684,
6.31203
],
[
0.04219,
8.22289,
3.77164
],
[
0.04219,
8.22289,
8.85242
],
[
8.47039,
8.09173,
3.79376
],
[
8.47039,
8.09173,
8.83031
],
[
4.21722,
3.0547,
3.78767
],
[
4.21722,
3.0547,
8.83639
],
[
12.54331,
3.10911,
3.73376
],
[
12.54331,
3.10911,
8.89031
],
[
0.00335,
3.84068,
1.26241
],
[
16.76107,
3.87103,
6.31203
],
[
8.36884,
3.78486,
1.26241
],
[
8.27912,
3.55023,
6.31203
],
[
4.2234,
8.91258,
1.26241
],
[
4.17937,
8.91128,
6.31203
],
[
12.61921,
8.9441,
1.26241
],
[
12.68647,
9.06198,
6.31203
],
[
0.02855,
6.42521,
3.76172
],
[
0.02855,
6.42521,
8.86235
],
[
8.50184,
6.29494,
3.90221
],
[
8.50184,
6.29494,
8.72186
],
[
4.20334,
1.25629,
3.78299
],
[
4.20334,
1.25629,
8.84107
],
[
12.5531,
1.3108,
3.78785
],
[
12.5531,
1.3108,
8.83622
],
[
1.60726,
1.29978,
1.26241
],
[
1.56862,
1.303,
6.31203
],
[
9.97575,
1.23923,
1.26241
],
[
9.8921,
0.99159,
6.31203
],
[
5.84674,
6.38109,
1.26241
],
[
5.61961,
6.30712,
6.31203
],
[
14.24777,
6.43462,
1.26241
],
[
14.3559,
6.46301,
6.31203
],
[
1.66274,
8.94603,
3.77921
],
[
1.66274,
8.94603,
8.84485
],
[
10.05983,
8.86678,
3.76508
],
[
10.05983,
8.86678,
8.85899
],
[
5.82723,
3.79037,
3.78558
],
[
5.82723,
3.79037,
8.83848
],
[
14.15542,
3.86887,
3.79092
],
[
14.15542,
3.86887,
8.83315
],
[
6.7694,
1.22389,
1.26241
],
[
6.71308,
1.07255,
6.31203
],
[
15.14868,
1.32233,
1.26241
],
[
15.13677,
1.37576,
6.31203
],
[
2.60454,
6.38501,
1.26241
],
[
2.47686,
6.39957,
6.31203
],
[
11.01954,
6.38605,
1.26241
],
[
11.22501,
6.5413,
6.31203
],
[
6.83706,
8.80139,
3.78595
],
[
6.83706,
8.80139,
8.83812
],
[
15.22028,
8.99086,
3.7806
],
[
15.22028,
8.99086,
8.84347
],
[
2.59973,
3.80138,
3.79089
],
[
2.59973,
3.80138,
8.83318
],
[
10.95329,
3.80997,
3.69472
],
[
10.95329,
3.80997,
8.92935
]
] |
[
true,
true,
true
] |
Ca47Mn16O48
|
Ca47Mn16O48
|
A48B47C16
|
[
"Ca",
"Mn",
"O"
] |
[
0.42342342342342343,
0.14414414414414414,
0.43243243243243246
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 111
| 3
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__Ca3MnN3__NEB__NEB1_2__03_17"
] | null |
data/MD/9899/MD_6344683507399368696039899.json
| null | null | null |
{"input": {"incar": "System = NEB_12\n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 47*1 16*3 48*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES=3\nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\n#SIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack\n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE N 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "634468350739936869603989951972672352342396719999553646562015336074315485026993280464794176607961774745121046897921804919487956053801744315521953169346704", "id": "MD_6344683507399368696039899"}
|
PO_1005448160918365805239083
|
10054481609183658052390833345098065434025206780098862860449244988592458688441577590159249102280628292215731083702015203066249852574767583852048008404790596
| 2025-04-16T18:36:30
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -459.284635
|
[
[
0.00963,
-0.004786,
0.003763
],
[
0.000097,
-0.001393,
-0.002208
],
[
-0.001395,
0.001985,
0.003247
],
[
0.002244,
0.001832,
-0.000724
],
[
0.001633,
-0.00012,
-0.002522
],
[
-0.000292,
-0.002112,
-0.004347
],
[
0.001094,
-0.002183,
-0.007544
],
[
0.00004,
-0.00085,
-0.001694
],
[
0.001031,
0.001324,
0.002647
],
[
-0.000592,
-0.001034,
0.00203
],
[
-0.000828,
-0.003954,
0.007022
],
[
0.001754,
-0.00269,
-0.004445
],
[
-0.002353,
-0.000045,
-0.004634
],
[
-0.000384,
-0.000511,
-0.00355
],
[
-0.002156,
0.002089,
0.00234
],
[
0.001119,
0.003554,
-0.000305
],
[
-0.001867,
0.002361,
-0.002777
],
[
-0.028854,
-0.021008,
0.016387
],
[
-0.008811,
0.022337,
-0.007755
],
[
0.028424,
-0.000941,
0.008166
],
[
-0.017215,
0.025312,
-0.006021
],
[
0.020195,
-0.007234,
0.001672
],
[
-0.013969,
-0.011625,
-0.008665
],
[
0.034619,
-0.010015,
-0.002652
],
[
-0.017556,
-0.01651,
-0.006627
],
[
-0.004853,
0.032388,
-0.000896
],
[
-0.011357,
0.006744,
-0.011548
],
[
-0.003964,
-0.017465,
0.010512
],
[
0.032224,
0.008887,
0.002891
],
[
-0.012069,
-0.023313,
-0.005355
],
[
0.035425,
-0.002377,
0.007361
],
[
-0.016907,
0.014438,
0.001946
],
[
0.022835,
0.000473,
-0.009422
],
[
-0.012842,
0.014657,
0.004138
],
[
-0.005127,
-0.021183,
-0.011806
],
[
-0.028397,
-0.003645,
0.004469
],
[
0.014168,
-0.014055,
-0.005447
],
[
0.009245,
0.011939,
0.000257
],
[
0.006996,
-0.019555,
0.004171
],
[
0.001569,
0.021021,
-0.003323
],
[
-0.018431,
0.003407,
-0.001241
],
[
0.005824,
0.021483,
0.001087
],
[
-0.019839,
0.013472,
0.001051
],
[
0.015511,
-0.00832,
-0.002198
],
[
0.011356,
0.016603,
-0.002904
],
[
-0.006247,
0.001893,
-0.008145
],
[
-0.008808,
0.003809,
0.000263
],
[
0.006945,
-0.012976,
-0.002076
],
[
-0.01087,
-0.008747,
-0.00119
],
[
0.009503,
0.003034,
-0.000562
],
[
-0.000317,
-0.002483,
0.004755
],
[
0.009678,
0.012042,
0.003559
],
[
0.004277,
-0.014665,
0.003806
],
[
-0.006468,
-0.005973,
-0.01947
],
[
-0.004786,
0.011285,
0.016521
],
[
0.005115,
0.003887,
-0.001782
],
[
-0.006573,
0.005557,
-0.002524
],
[
0.008077,
-0.001612,
0.001546
],
[
-0.010023,
-0.002675,
0.005849
],
[
0.009079,
-0.002536,
-0.008825
],
[
-0.002913,
-0.00343,
-0.005685
],
[
-0.005241,
0.01222,
-0.007528
],
[
-0.016546,
-0.030825,
0.024502
],
[
-0.013552,
0.010486,
-0.021246
],
[
0.006321,
0.001142,
-0.002623
],
[
-0.007054,
-0.012235,
0.005148
],
[
0.011349,
0.001123,
0.030003
],
[
-0.000142,
0.003041,
0.010236
],
[
0.005831,
0.000684,
0.001186
],
[
0.00001,
0.004289,
-0.001222
],
[
-0.00362,
-0.005717,
0.010956
]
] |
[] | null | null | null | null | null | null | 0.042712
| 0.016104
| null |
CO_1004443039068432088764656
|
10044430390684320887646565262350407447560012481428488401697548623230667966871269062469349891651530310537455299717706335460925608598171514807916097559433140
|
10062949874802144495857257278788499413865203361320196687013225798810120181500382632402571580868351892263904770781858531265435544394905357127521609237784339
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
1.9168,
1.59341,
8.35597
],
[
7.5794,
2.1897,
7.91904
],
[
-1.79978,
5.33764,
7.94002
],
[
1.91493,
5.5974,
7.88464
],
[
5.63861,
5.3436,
7.93276
],
[
-3.74916,
8.39701,
7.8336
],
[
-0.06461,
8.85302,
8.01637
],
[
3.90881,
8.85086,
8.03455
],
[
1.91316,
1.08194,
2.40293
],
[
5.69134,
1.1043,
2.31978
],
[
9.4806,
1.11174,
2.31834
],
[
0.02852,
4.40028,
2.41305
],
[
3.80667,
4.40133,
2.40795
],
[
7.58069,
4.33562,
2.39781
],
[
-1.87575,
7.62754,
2.3377
],
[
1.91331,
7.6848,
2.3564
],
[
5.70805,
7.61872,
2.32406
],
[
5.58488,
9.76755,
4.94155
],
[
3.86574,
0.04969,
4.95243
],
[
1.96601,
9.80854,
4.9348
],
[
-1.79512,
3.28118,
4.99751
],
[
1.96532,
3.23324,
4.97345
],
[
5.56631,
3.21056,
4.99344
],
[
-3.70937,
6.47169,
4.97743
],
[
0.00194,
6.5889,
4.97193
],
[
3.79012,
6.66326,
4.96398
],
[
0.06031,
0.00429,
10.58075
],
[
-1.9174,
9.75778,
10.58195
],
[
7.62414,
0.09639,
10.57616
],
[
-1.77759,
3.1672,
10.56456
],
[
1.9373,
3.59354,
10.71664
],
[
5.57937,
3.22222,
10.56379
],
[
-3.71852,
6.49811,
10.59294
],
[
-0.08202,
6.57211,
10.56564
],
[
3.87142,
6.50438,
10.56517
],
[
1.87701,
1.01006,
5.62485
],
[
5.75814,
1.04995,
5.78922
],
[
9.45408,
1.10029,
5.80342
],
[
0.08352,
4.41018,
5.75733
],
[
3.77488,
4.46512,
5.7531
],
[
7.5544,
4.28816,
5.76109
],
[
-1.87465,
7.65631,
5.79392
],
[
1.8862,
7.67232,
5.80519
],
[
5.73432,
7.59695,
5.79829
],
[
0.1455,
2.178,
0.26794
],
[
3.69588,
2.1497,
0.25458
],
[
7.56805,
2.22827,
0.29536
],
[
-1.86034,
5.38512,
0.28392
],
[
1.89404,
5.70352,
0.34507
],
[
5.71285,
5.41412,
0.27816
],
[
-3.76953,
8.65861,
0.30911
],
[
0.04016,
8.77606,
0.18639
],
[
3.82286,
8.7362,
0.17732
],
[
5.66453,
9.79107,
3.06731
],
[
-1.83378,
9.7957,
3.07345
],
[
7.58913,
0.03734,
3.05264
],
[
-1.8411,
3.26656,
3.1124
],
[
1.9189,
3.29508,
3.0943
],
[
5.66996,
3.2641,
3.1123
],
[
-3.7516,
6.52753,
3.0975
],
[
0.02508,
6.5985,
3.08925
],
[
3.80457,
6.59411,
3.08474
],
[
-5.37747,
9.74221,
8.72422
],
[
-2.11548,
9.73389,
8.72349
],
[
7.58791,
0.01238,
8.70291
],
[
9.31955,
3.30949,
8.78023
],
[
1.90585,
3.66394,
8.90567
],
[
5.84204,
3.31068,
8.77852
],
[
7.58954,
6.3598,
8.71331
],
[
-0.01324,
6.63092,
8.69387
],
[
3.84437,
6.62733,
8.69181
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__03_34"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_1005701377341504847722899
|
1005701377341504847722899082412166465317882731551125633292292621541619829369673232037084363867770736865541667959455021799637010560449025527723462581159239
| 2025-04-16T16:03:20
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.261228
|
[
[
0.003945,
-0.000837,
0.004098
],
[
-0.004021,
-0.005739,
0.000208
],
[
0.003449,
0.000032,
-0.003611
],
[
-0.003873,
-0.004053,
0.00302
],
[
-0.002338,
-0.002288,
-0.000337
],
[
0.005456,
0.003574,
-0.002562
],
[
-0.002183,
-0.001128,
0.000118
],
[
-0.032203,
-0.031373,
0.058502
],
[
0.000528,
-0.000378,
0.021344
],
[
-0.006691,
0.004456,
0.008667
],
[
0.014925,
0.012947,
-0.019348
],
[
-0.027503,
-0.018716,
-0.062842
],
[
0.01486,
0.000443,
-0.035468
],
[
0.000547,
0.024814,
-0.034844
],
[
0.010997,
0.015449,
-0.039322
],
[
0.023589,
0.011872,
0.02353
],
[
-0.013697,
0.001417,
0.061512
],
[
0.001827,
-0.023307,
0.062771
],
[
-0.010649,
-0.01613,
0.060344
],
[
0.037238,
0.034481,
0.01369
],
[
0.000623,
0.000591,
-0.022832
],
[
0.005472,
-0.004572,
-0.009742
],
[
-0.013278,
-0.011547,
0.009554
],
[
-0.012736,
0.001351,
0.023042
],
[
-0.00722,
0.009149,
0.008334
],
[
-0.023929,
-0.001997,
0.016272
],
[
-0.019947,
-0.003047,
0.02087
],
[
-0.010354,
0.004099,
-0.029975
],
[
-0.00566,
0.00379,
-0.014703
],
[
-0.023282,
-0.015216,
0.003662
],
[
-0.01312,
0.005321,
-0.014722
],
[
0.009531,
-0.006168,
0.029108
],
[
0.007241,
-0.00565,
0.019987
],
[
0.019137,
0.008109,
0.001582
],
[
0.012522,
-0.002143,
0.019006
],
[
0.010883,
-0.00423,
-0.024468
],
[
0.001709,
-0.011009,
-0.000752
],
[
0.01677,
0.004265,
-0.013246
],
[
0.020079,
0.003185,
-0.015798
],
[
-0.000779,
-0.009355,
-0.022111
],
[
0.003252,
-0.009106,
-0.014233
],
[
-0.009479,
-0.001197,
0.005495
],
[
0.007457,
0.002121,
0.007678
],
[
0.029445,
0.02568,
0.084172
],
[
-0.000811,
0.009633,
0.000582
],
[
0.017258,
-0.01429,
0.000144
],
[
-0.00007,
-0.008284,
0.020457
],
[
-0.030509,
-0.02593,
-0.047555
],
[
0.000859,
-0.009598,
-0.030577
],
[
-0.018211,
0.013005,
-0.018835
],
[
-0.000567,
0.008001,
-0.043003
],
[
-0.000138,
0.008412,
-0.03447
],
[
-0.001496,
0.010085,
0.010148
],
[
0.007904,
-0.000012,
-0.000387
],
[
-0.007168,
-0.001494,
-0.004643
],
[
0.010523,
0.009931,
-0.015511
],
[
0.01566,
-0.002232,
-0.023877
],
[
0.006833,
0.001371,
-0.019869
],
[
0.000363,
-0.007129,
-0.023064
],
[
0.012537,
0.014626,
-0.019299
],
[
0.002349,
0.004296,
-0.007714
],
[
0.011143,
-0.021333,
-0.027341
],
[
0.007584,
-0.001968,
-0.023689
],
[
0.024731,
0.013285,
-0.020772
],
[
0.009565,
0.012386,
-0.003285
],
[
-0.001666,
0.014956,
-0.017699
],
[
0.002521,
0.014189,
-0.011492
],
[
-0.001875,
0.040779,
-0.045366
],
[
0.003552,
0.012019,
-0.008605
],
[
-0.000246,
-0.012037,
-0.006187
],
[
0.009114,
-0.000106,
-0.0041
],
[
-0.009194,
-0.01295,
0.016986
],
[
-0.005208,
-0.001024,
0.002703
],
[
-0.006382,
0.023335,
0.024085
],
[
-0.011177,
0.003228,
0.023753
],
[
-0.006762,
-0.014664,
0.015303
],
[
-0.018464,
0.006856,
0.022772
],
[
-0.006083,
-0.006583,
0.018256
],
[
-0.003471,
0.011678,
0.021232
],
[
-0.001741,
-0.040974,
0.043493
],
[
-0.00092,
-0.012007,
0.010476
],
[
-0.00424,
0.012364,
0.002877
],
[
-0.0068,
0.00361,
0.002812
],
[
-0.025527,
-0.012164,
0.018594
],
[
-0.006317,
-0.011046,
0.008015
],
[
-0.002706,
-0.015956,
0.014667
],
[
0.000203,
-0.010796,
0.01224
],
[
0.016812,
-0.017267,
-0.003032
],
[
0.003652,
-0.011105,
-0.002129
],
[
0.001791,
-0.005113,
-0.002311
],
[
-0.009544,
-0.017832,
0.004886
],
[
0.014976,
-0.012249,
-0.003617
],
[
-0.014242,
-0.018183,
-0.003589
],
[
0.00653,
-0.011846,
0.013203
],
[
-0.005586,
-0.011274,
0.002311
],
[
-0.01137,
0.008731,
0.006346
],
[
0.011449,
0.01968,
-0.002047
],
[
0.00041,
0.008869,
-0.014263
],
[
0.002092,
0.009787,
-0.005153
],
[
-0.016515,
0.012727,
0.002271
],
[
-0.010166,
0.010708,
-0.002285
],
[
0.003934,
0.005267,
0.005729
],
[
0.005759,
0.019362,
-0.007258
],
[
-0.036597,
-0.012395,
0.025143
],
[
-0.000137,
-0.008298,
-0.01448
],
[
-0.020886,
-0.002674,
-0.005069
],
[
-0.007044,
-0.018212,
-0.013685
],
[
-0.019663,
-0.015861,
0.00149
],
[
-0.019528,
-0.00407,
-0.003848
],
[
-0.016189,
-0.013361,
-0.003896
],
[
-0.021703,
-0.009315,
-0.007258
],
[
0.024215,
0.021443,
-0.003504
],
[
0.020261,
0.001354,
0.003319
],
[
0.018065,
0.016848,
0.006366
],
[
0.023119,
0.008199,
0.007342
],
[
0.041777,
0.019276,
-0.028169
],
[
0.001078,
0.007382,
0.012655
],
[
0.021261,
0.007672,
0.005862
],
[
0.008497,
0.018325,
0.010766
]
] |
[
[
0.00019379885835867517,
0.00021367806492461334,
-0.00011865108848304073
],
[
0.00021367806492461334,
0.0002672739037885729,
-0.0001880129793989814
],
[
-0.00011865108848304073,
-0.0001880129793989814,
0.00024800636511697127
]
] | false
| null | null | null | null | null | 0.092798
| 0.024971
| null |
CO_7929730256308231271640100
|
7929730256308231271640100396210935673670691283922627268437231166965037269835975795132578964425865619110191002521150154183100679767255252002887723905119884
|
2719056117649337003555488106756423589518109068573972324360050315312043071812760581319426399709516163945449472304429298019225866040956883204280377100710897
|
[
[
12.48531616,
-0.036024388,
-0.090367166
],
[
0.259899651,
12.571927916,
-0.005896272
],
[
-0.619473432,
-1.317495186,
10.188039867
]
] |
[
[
3.1691,
3.1349,
-0.02521
],
[
9.4126,
3.11599,
-0.07012
],
[
3.29757,
9.42031,
-0.02728
],
[
9.54221,
9.40194,
-0.07235
],
[
9.10162,
2.45613,
5.02539
],
[
2.9856,
8.76133,
5.06779
],
[
9.23131,
8.74389,
5.02258
],
[
1.42152,
1.22992,
2.179
],
[
7.63274,
1.19031,
2.06141
],
[
1.52831,
7.48351,
2.099
],
[
7.76552,
7.47159,
2.0764
],
[
1.14794,
0.61321,
7.09473
],
[
7.33403,
0.52925,
7.17014
],
[
1.21828,
6.83411,
7.21115
],
[
7.46186,
6.81505,
7.16554
],
[
4.56917,
4.33673,
3.0529
],
[
10.86867,
4.38492,
2.88254
],
[
4.75881,
10.68768,
2.92541
],
[
11.00051,
10.67118,
2.87879
],
[
4.29585,
3.72104,
7.95764
],
[
10.57062,
3.72478,
7.98625
],
[
4.4487,
10.03965,
8.03239
],
[
10.6968,
10.01549,
7.96795
],
[
1.48628,
4.39216,
2.61812
],
[
7.699,
4.36676,
2.55717
],
[
1.6155,
10.68226,
2.5882
],
[
7.85126,
10.6544,
2.53253
],
[
1.16569,
3.71569,
7.62403
],
[
7.40593,
3.70724,
7.62838
],
[
1.30238,
10.04172,
7.65766
],
[
7.54471,
9.99548,
7.63812
],
[
4.5511,
1.23514,
2.51456
],
[
10.79688,
1.20718,
2.42138
],
[
4.67456,
7.48078,
2.47642
],
[
10.91754,
7.49074,
2.40588
],
[
4.23093,
0.55891,
7.51958
],
[
10.50409,
0.54718,
7.49205
],
[
4.3617,
6.84075,
7.54608
],
[
10.61129,
6.83152,
7.51106
],
[
1.4184,
1.22907,
3.76945
],
[
7.69852,
1.21963,
3.68417
],
[
1.57453,
7.53158,
3.72187
],
[
7.81389,
7.51248,
3.70064
],
[
1.17473,
0.62116,
8.71889
],
[
7.38652,
0.55807,
8.79533
],
[
1.25452,
6.88309,
8.83642
],
[
7.50501,
6.85067,
8.78949
],
[
4.54079,
4.32746,
1.42758
],
[
10.81601,
4.35639,
1.25859
],
[
4.72294,
10.63827,
1.30123
],
[
10.95724,
10.6355,
1.25521
],
[
4.30142,
3.72402,
6.36789
],
[
10.50312,
3.69706,
6.36355
],
[
4.40357,
9.98967,
6.40945
],
[
10.64857,
9.97485,
6.34365
],
[
1.57179,
5.61005,
1.66357
],
[
7.83692,
5.59256,
1.6396
],
[
1.75669,
11.92181,
1.69102
],
[
7.99252,
11.87774,
1.61598
],
[
1.27984,
4.97813,
6.75771
],
[
7.55184,
4.93534,
6.7165
],
[
1.4277,
11.25728,
6.73358
],
[
7.6838,
11.21841,
6.72179
],
[
1.47772,
3.15437,
1.65061
],
[
7.70134,
3.14126,
1.58052
],
[
1.61142,
9.45549,
1.61437
],
[
7.84321,
9.42268,
1.56765
],
[
1.10893,
2.49074,
6.69309
],
[
7.41387,
2.47631,
6.66504
],
[
1.29501,
8.79679,
6.70666
],
[
7.53777,
8.76667,
6.66856
],
[
4.43945,
-0.02868,
3.38022
],
[
10.65162,
-0.01985,
3.33429
],
[
4.55041,
6.26463,
3.40093
],
[
10.77978,
6.26679,
3.32187
],
[
4.14423,
-0.65898,
8.47499
],
[
10.36423,
-0.67746,
8.41174
],
[
4.22045,
5.60051,
8.44272
],
[
10.46928,
5.60845,
8.42839
],
[
4.6045,
2.45906,
3.44783
],
[
10.78842,
2.43893,
3.38454
],
[
4.68122,
8.7256,
3.42799
],
[
10.92406,
8.71834,
3.37644
],
[
4.24083,
1.79699,
8.48782
],
[
10.50228,
1.77389,
8.46796
],
[
4.36699,
8.06745,
8.52021
],
[
10.61919,
8.06364,
8.47564
],
[
5.78163,
1.19969,
1.57122
],
[
12.05093,
1.21033,
1.53532
],
[
5.91129,
7.48682,
1.56334
],
[
12.15193,
7.50005,
1.49482
],
[
5.49653,
0.53967,
6.64674
],
[
11.73149,
0.54378,
6.57562
],
[
5.6052,
6.84631,
6.6445
],
[
11.84569,
6.83531,
6.6008
],
[
0.2201,
4.41053,
3.49111
],
[
6.47148,
4.36764,
3.47462
],
[
0.37278,
10.6764,
3.49042
],
[
6.61606,
10.64982,
3.44275
],
[
-0.064,
3.75515,
8.56922
],
[
6.15148,
3.70527,
8.5142
],
[
0.0657,
10.03607,
8.57136
],
[
6.30968,
9.98676,
8.54871
],
[
2.71542,
4.33535,
3.54846
],
[
8.94808,
4.25955,
3.5021
],
[
2.84942,
10.55632,
3.54412
],
[
9.08546,
10.54397,
3.49262
],
[
2.40573,
3.60477,
8.58752
],
[
8.6368,
3.5971,
8.59544
],
[
2.53407,
9.92587,
8.6257
],
[
8.7832,
9.8867,
8.59291
],
[
3.31198,
1.34424,
1.55086
],
[
9.56639,
1.31794,
1.45422
],
[
3.44332,
7.595,
1.50824
],
[
9.67873,
7.59894,
1.45166
],
[
3.00062,
0.6162,
6.59129
],
[
9.25503,
0.65542,
6.5477
],
[
3.1285,
6.96646,
6.58995
],
[
9.37592,
6.94227,
6.55196
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__file1_40"
] | null |
data/MD/3843/MD_1653322575126997659833843.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1653322575126997659833843431007604166905907572398420397788307947068764947831814780028996733031092834248230437821401415863439378250386824600279691113182560", "id": "MD_1653322575126997659833843"}
|
PO_1005783707609140694302395
|
10057837076091406943023955869312623144434350925186482645034597156093642689905721507690485732375008347491648823946509682807132221080645637793664324281012831
| 2025-04-16T17:29:12
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -474.847101
|
[
[
0.039161,
0.035186,
-0.012707
],
[
-0.041758,
-0.034897,
0.013884
],
[
-0.093566,
0.078434,
0.060809
],
[
-0.008846,
-0.012441,
-0.00216
],
[
0.124783,
-0.089904,
-0.074186
],
[
-0.359663,
-0.039593,
0.036676
],
[
0.365563,
0.030971,
-0.038045
],
[
0.009008,
0.02034,
0.022935
],
[
-0.127581,
-0.241533,
0.074532
],
[
-0.09877,
-0.22885,
-0.045024
],
[
0.001184,
0.235218,
-0.000801
],
[
0.184476,
0.248655,
-0.055418
],
[
0.056622,
-0.053109,
0.064176
],
[
-0.058052,
0.063939,
-0.045925
],
[
0.186441,
0.182602,
-0.116337
],
[
-0.164915,
-0.196488,
0.042767
],
[
0.159302,
0.199028,
-0.049305
],
[
-0.157085,
-0.176072,
0.114204
],
[
0.14891,
0.076402,
0.078369
],
[
-0.111694,
-0.090737,
-0.080042
],
[
0.130652,
0.066712,
-0.125593
],
[
-0.014692,
0.144257,
0.167789
],
[
0.054439,
-0.165506,
-0.178364
],
[
-0.184709,
-0.040867,
0.157895
],
[
0.114233,
0.007511,
-0.259801
],
[
-0.056554,
-0.024487,
0.204926
],
[
-0.001231,
0.166687,
-0.023731
],
[
-0.286474,
-0.231778,
-0.214319
],
[
0.281889,
0.234386,
0.206547
],
[
0.045093,
-0.155579,
0.043587
],
[
-0.046565,
0.09512,
-0.184783
],
[
0.00423,
-0.109249,
0.217355
],
[
0.06927,
0.001622,
0.028704
],
[
-0.013875,
-0.206572,
0.074949
],
[
0.004818,
0.220324,
-0.069734
],
[
-0.070554,
0.025085,
-0.045648
],
[
0.055221,
-0.090347,
0.081413
],
[
-0.05868,
0.066663,
-0.067743
],
[
-0.179784,
-0.044058,
0.026374
],
[
0.200924,
-0.038477,
-0.104519
],
[
-0.183613,
0.04948,
0.093565
],
[
0.142975,
0.024989,
0.002068
],
[
-0.19998,
-0.01103,
0.025212
],
[
0.190345,
0.014413,
-0.032588
],
[
0.23172,
0.207614,
0.156452
],
[
0.033755,
-0.01798,
-0.1407
],
[
-0.014924,
-0.007919,
0.183345
],
[
-0.238291,
-0.203513,
-0.17464
],
[
-0.0613,
-0.013863,
0.06159
],
[
0.036003,
0.007675,
-0.086478
],
[
0.023018,
-0.09747,
0.170388
],
[
0.048861,
0.105908,
0.062433
],
[
-0.062628,
-0.092855,
-0.073185
],
[
-0.039228,
0.115368,
-0.149436
],
[
-0.091658,
0.127833,
0.002648
],
[
0.087882,
-0.149672,
-0.023643
],
[
0.081799,
-0.16937,
-0.197823
],
[
0.081611,
0.042384,
0.184569
],
[
-0.096867,
-0.005983,
-0.19153
],
[
-0.079582,
0.134562,
0.172127
],
[
0.047513,
-0.21128,
0.052063
],
[
-0.038584,
0.222111,
-0.02014
]
] |
[
[
-0.002115871593674425,
0.0006303924217142091,
0.0017039319913661295
],
[
0.0006303924217142091,
-0.0035514186926275744,
-0.002365531958709755
],
[
0.0017039319913661295,
-0.002365531958709755,
-0.0013356829529390173
]
] | false
| null | null | null | null | null | 0.426287
| 0.202567
| null |
CO_2361288783006662676856501
|
2361288783006662676856501595577730546890303136604030941567379471630387625626993698441828794872543740145913769696002836244015946824665980215700835061073976
|
11513361783823777512392808855927672393841688436530558767740290119402191628376082432261554057031949552735915680799812898896301601943225032762339135644170672
|
[
[
14.496137491,
-0.127374475,
0.075072518
],
[
1.980161905,
6.770017072,
-0.012384088
],
[
0.346477133,
-0.037305163,
7.927074123
]
] |
[
[
2.24063,
6.72915,
0.0297
],
[
9.40455,
-0.04392,
0.00753
],
[
2.15425,
6.74331,
3.94876
],
[
5.00531,
-0.0606,
3.98815
],
[
9.83477,
-0.09375,
4.01658
],
[
3.44315,
3.36799,
0.00892
],
[
8.20151,
3.31815,
0.02951
],
[
13.06936,
3.27807,
0.05548
],
[
4.61357,
5.27251,
2.36112
],
[
2.51567,
1.48759,
5.65294
],
[
9.47638,
5.16029,
2.31317
],
[
7.37577,
1.37524,
5.60351
],
[
14.26491,
5.19331,
2.3282
],
[
12.22108,
1.32929,
5.71198
],
[
0.93786,
2.60802,
1.96906
],
[
6.24758,
4.10543,
5.99823
],
[
5.74353,
2.54297,
1.96676
],
[
11.05209,
4.04053,
5.99577
],
[
10.61742,
2.50161,
2.03371
],
[
15.86907,
4.01955,
6.0059
],
[
3.53761,
5.55762,
3.42265
],
[
3.58615,
1.07861,
4.66566
],
[
8.40329,
5.56997,
3.29871
],
[
8.45291,
1.08983,
4.54102
],
[
13.28386,
5.54855,
3.43962
],
[
13.20185,
0.97347,
4.60274
],
[
1.2898,
0.52571,
5.66356
],
[
5.7961,
6.22721,
2.45009
],
[
6.19392,
0.42034,
5.51514
],
[
10.69931,
6.1237,
2.30092
],
[
10.96958,
0.42331,
5.77954
],
[
15.51876,
6.09779,
2.25827
],
[
0.96875,
1.43073,
2.91307
],
[
6.29598,
5.26538,
5.03962
],
[
5.6958,
1.38159,
2.92402
],
[
11.02252,
5.21767,
5.05225
],
[
10.67395,
1.32086,
2.96112
],
[
15.81259,
5.2005,
5.07816
],
[
2.3453,
3.05416,
1.58625
],
[
4.78605,
3.78337,
6.35465
],
[
7.20522,
2.86463,
1.61155
],
[
9.64515,
3.59527,
6.37684
],
[
12.02792,
2.93613,
1.63339
],
[
14.45908,
3.58493,
6.40693
],
[
3.97096,
5.18015,
0.94425
],
[
2.9476,
1.6761,
7.11403
],
[
9.04251,
4.97425,
0.85081
],
[
8.02044,
1.46689,
7.02013
],
[
13.65312,
5.08206,
0.91488
],
[
12.83342,
1.44063,
7.12584
],
[
4.89903,
2.35332,
0.69525
],
[
2.26267,
4.46021,
7.16278
],
[
9.72886,
2.18764,
0.8016
],
[
7.09436,
4.29447,
7.26786
],
[
14.56447,
2.11976,
0.80615
],
[
11.92154,
4.40169,
7.23441
],
[
5.12019,
3.79654,
2.77036
],
[
2.03083,
2.93897,
5.10651
],
[
9.96026,
3.70842,
2.8595
],
[
6.87086,
2.8519,
5.19589
],
[
14.72106,
3.70745,
2.77825
],
[
11.76384,
2.81378,
5.25921
]
] |
[
true,
true,
true
] |
Ca2O42P12V6
|
CaO21P6V3
|
A21B6C3D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03225806451612903,
0.6774193548387096,
0.1935483870967742,
0.0967741935483871
] |
[
20,
20,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 62
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC311__file2_15"
] | null |
data/MD/0889/MD_3034167649880328074700889.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 2*1 6*3 12*1 42*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3034167649880328074700889550392203262637700996861305468283679451811531758584387234569821604074400840085469121023198080576880355262289059679097520350458768", "id": "MD_3034167649880328074700889"}
|
PO_1005647301667633134279844
|
10056473016676331342798444875173594816883878524276496510949633129528028180533869179367037043192244544146245913070121341063997380229798388376230353535149333
| 2025-04-16T21:23:51
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -459.282642
|
[
[
0.279841,
0.100823,
-0.048368
],
[
-0.022434,
-0.00146,
-0.001691
],
[
-0.004747,
-0.003494,
-0.010198
],
[
-0.008953,
-0.00386,
-0.005883
],
[
0.000708,
0.006961,
0.0023
],
[
-0.007279,
0.042086,
-0.007141
],
[
0.016125,
-0.003285,
-0.006063
],
[
-0.007031,
-0.006877,
-0.016182
],
[
0.001415,
-0.000795,
0.008931
],
[
-0.007111,
0.000299,
-0.006506
],
[
-0.002084,
-0.002041,
0.016469
],
[
-0.002522,
0.000311,
0.013508
],
[
-0.008031,
-0.007369,
-0.010194
],
[
-0.001488,
-0.001568,
-0.00281
],
[
-0.004262,
-0.003012,
0.009008
],
[
0.006022,
0.000122,
0.002434
],
[
-0.000907,
0.004047,
0.010422
],
[
0.017244,
0.036101,
0.011503
],
[
0.019835,
-0.035156,
-0.003074
],
[
-0.041462,
-0.004688,
0.002466
],
[
0.00999,
-0.017601,
0.000057
],
[
-0.038906,
-0.01018,
0.001656
],
[
0.010777,
0.038005,
-0.009565
],
[
-0.037795,
-0.009072,
0.003377
],
[
0.012716,
0.037971,
-0.003377
],
[
0.026921,
-0.040682,
0.008412
],
[
-0.016993,
0.014551,
0.002421
],
[
0.00305,
-0.04866,
0.002729
],
[
0.024951,
0.012313,
-0.007625
],
[
-0.015859,
-0.033221,
-0.005447
],
[
-0.015147,
-0.011858,
-0.034485
],
[
-0.020848,
-0.002303,
-0.014276
],
[
0.027685,
0.018481,
0.002551
],
[
-0.028604,
0.029163,
-0.006761
],
[
-0.001397,
-0.006711,
-0.017515
],
[
0.030347,
-0.001534,
0.025709
],
[
-0.025631,
0.025549,
0.015236
],
[
-0.01675,
-0.013184,
-0.00303
],
[
-0.010548,
0.021426,
-0.007368
],
[
-0.017783,
-0.027177,
0.019563
],
[
0.00801,
0.002355,
0.010115
],
[
-0.018493,
-0.022855,
0.000254
],
[
0.024067,
-0.008763,
0.007744
],
[
-0.008598,
0.018726,
0.006783
],
[
-0.017816,
0.007882,
0.023204
],
[
-0.010339,
-0.018741,
-0.015427
],
[
-0.019303,
0.001807,
0.000511
],
[
-0.003893,
-0.025632,
0.001544
],
[
-0.017326,
-0.00905,
-0.001089
],
[
0.014564,
-0.008191,
-0.01104
],
[
-0.006095,
0.010258,
0.004436
],
[
0.018693,
0.023754,
0.001135
],
[
-0.003538,
0.001562,
0.015491
],
[
-0.006775,
0.00297,
0.010142
],
[
-0.000288,
-0.00234,
0.002248
],
[
-0.008896,
0.004948,
0.004157
],
[
-0.011585,
0.000495,
0.008872
],
[
-0.000016,
-0.004732,
0.005455
],
[
-0.005155,
-0.003324,
0.003634
],
[
-0.003228,
-0.002923,
0.002517
],
[
-0.000306,
0.006523,
-0.000232
],
[
-0.005466,
-0.002767,
0.003805
],
[
-0.034373,
-0.041678,
0.002778
],
[
0.014568,
-0.006696,
-0.008344
],
[
0.007006,
0.01091,
0.008417
],
[
-0.026346,
-0.000905,
0.001194
],
[
0.099533,
0.009102,
0.009445
],
[
-0.083871,
-0.035958,
-0.008298
],
[
0.005968,
0.003251,
-0.01275
],
[
-0.01904,
0.004852,
-0.016866
],
[
-0.00472,
-0.007261,
0.008971
]
] |
[] | null | null | null | null | null | null | 0.301356
| 0.029127
| null |
CO_1046026420994827764180259
|
10460264209948277641802590938073577536286102977182789371562705250971380365482790542935160510454011483677548161226947119079233311274121727063685046437245233
|
3832014140539970772413080520491100787932872842716661868661279329696174483132998117653372386770062528757434867704129367700377973696263662298415726651880229
|
[
[
11.335706958,
-0.000165468,
0.000036935
],
[
-5.667147532,
9.817453663,
0.000125213
],
[
0.000033396,
-0.000046678,
11.214311008
]
] |
[
[
2.61367,
1.81037,
8.17806
],
[
7.56407,
2.18964,
7.92076
],
[
-1.81483,
5.35964,
7.93291
],
[
1.89193,
5.58961,
7.89997
],
[
5.63589,
5.35981,
7.97276
],
[
-3.75821,
8.46874,
7.85715
],
[
-0.01133,
8.81657,
8.02114
],
[
3.92408,
8.85366,
8.01158
],
[
1.91137,
1.07348,
2.40954
],
[
5.68379,
1.11052,
2.29643
],
[
9.46435,
1.10412,
2.3566
],
[
0.01564,
4.40466,
2.41906
],
[
3.78715,
4.3812,
2.36777
],
[
7.57676,
4.33786,
2.38062
],
[
-1.89099,
7.61418,
2.32314
],
[
1.92559,
7.67442,
2.35312
],
[
5.68563,
7.63104,
2.32067
],
[
-0.03462,
0.09715,
4.96343
],
[
-1.68898,
9.70351,
4.91677
],
[
1.76171,
9.76798,
4.93508
],
[
-1.72502,
3.19404,
4.99474
],
[
1.78164,
3.20589,
4.96541
],
[
5.64181,
3.36495,
4.98564
],
[
7.44889,
6.45023,
4.96567
],
[
0.03921,
6.73639,
4.95252
],
[
3.88942,
6.47271,
4.97751
],
[
0.08623,
0.07359,
10.53172
],
[
-1.90177,
9.70348,
10.61126
],
[
7.67329,
0.09229,
10.58194
],
[
-1.7959,
3.17116,
10.56568
],
[
1.86312,
3.55042,
10.7199
],
[
5.58158,
3.23348,
10.5724
],
[
-3.72347,
6.50252,
10.59024
],
[
-0.08342,
6.57403,
10.58475
],
[
3.84501,
6.51819,
10.57267
],
[
1.98881,
0.98424,
5.60795
],
[
5.67084,
1.15155,
5.82803
],
[
9.35547,
1.0296,
5.76654
],
[
0.03131,
4.50231,
5.74168
],
[
3.69769,
4.31572,
5.83487
],
[
7.63003,
4.29092,
5.78415
],
[
-1.94786,
7.5673,
5.79763
],
[
1.99068,
7.64079,
5.81296
],
[
5.67398,
7.68573,
5.8207
],
[
0.0973,
2.19049,
0.3387
],
[
3.68056,
2.13802,
0.19839
],
[
7.55051,
2.22584,
0.29766
],
[
-1.87092,
5.39484,
0.29694
],
[
1.88955,
5.6751,
0.34819
],
[
5.6968,
5.42257,
0.26198
],
[
-3.78537,
8.66351,
0.30614
],
[
0.07715,
8.77509,
0.20192
],
[
3.86474,
8.7429,
0.18585
],
[
5.65948,
9.79212,
3.08906
],
[
-1.82491,
9.7856,
3.04612
],
[
7.55831,
0.02598,
3.06134
],
[
-1.85542,
3.27194,
3.12026
],
[
1.9111,
3.28872,
3.09093
],
[
5.6566,
3.27377,
3.10543
],
[
7.55769,
6.52685,
3.09533
],
[
0.02302,
6.61029,
3.08175
],
[
3.80762,
6.55762,
3.10416
],
[
-5.38659,
9.73682,
8.7167
],
[
-2.01275,
9.68705,
8.73407
],
[
7.60485,
0.01376,
8.70876
],
[
9.2641,
3.34237,
8.79469
],
[
1.79555,
3.64306,
8.91253
],
[
5.76257,
3.28178,
8.76306
],
[
7.57376,
6.39258,
8.7153
],
[
-0.01039,
6.62281,
8.71325
],
[
3.82713,
6.61775,
8.69959
]
] |
[
true,
true,
true
] |
Ca17Fe18O18S18
|
Ca17Fe18O18S18
|
A18B18C18D17
|
[
"Ca",
"Fe",
"O",
"S"
] |
[
0.23943661971830985,
0.2535211267605634,
0.2535211267605634,
0.2535211267605634
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 71
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__cafeso__NEB__02_147"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
|
PO_1004034962505170070131997
|
10040349625051700701319979290189849828867509092670108270750423419197404607248593080406379168210571274235480657977759943308145003712665609781741664882037363
| 2025-04-16T20:51:24
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.668709
|
[
[
-0.008105,
0.005108,
0.001478
],
[
-0.002374,
-0.00427,
-0.004632
],
[
-0.010083,
0.0103,
0.003604
],
[
-0.014239,
0.020157,
0.001277
],
[
0.105085,
0.066129,
-0.005767
],
[
0.010542,
-0.014415,
-0.001535
],
[
0.01387,
-0.02255,
-0.004317
],
[
0.001156,
-0.002269,
-0.006747
],
[
0.005245,
-0.000524,
0.048605
],
[
-0.004937,
0.00008,
-0.002933
],
[
-0.002585,
-0.001212,
-0.007354
],
[
-0.003802,
-0.002237,
-0.001253
],
[
-0.000846,
-0.000697,
-0.002813
],
[
0.000459,
0.001837,
0.003756
],
[
0.001517,
-0.000702,
0.004263
],
[
-0.005145,
0.002942,
0.005093
],
[
-0.00869,
-0.000033,
-0.009778
],
[
-0.002313,
0.003091,
0.002923
],
[
-0.00411,
0.002427,
0.004013
],
[
0.007288,
-0.001015,
0.005708
],
[
0.00491,
0.00155,
0.006254
],
[
0.003727,
-0.005309,
0.004973
],
[
0.004004,
-0.002016,
-0.00205
],
[
-0.004671,
-0.003918,
0.002514
],
[
-0.003976,
0.001992,
-0.01109
],
[
-0.002811,
-0.001131,
0.003202
],
[
-0.003626,
-0.001488,
0.004558
],
[
0.005624,
0.003762,
0.009041
],
[
0.002046,
-0.004068,
0.000809
],
[
0.000635,
-0.003725,
0.001749
],
[
0.003107,
0.002302,
-0.006547
],
[
-0.003082,
0.000375,
-0.00831
],
[
-0.009117,
-0.004412,
0.008391
],
[
-0.00356,
0.002372,
-0.005139
],
[
-0.002649,
0.003744,
-0.010514
],
[
0.00316,
-0.003088,
-0.000203
],
[
0.000732,
0.002973,
-0.019209
],
[
0.000991,
-0.001621,
0.006094
],
[
0.000414,
-0.001363,
0.006981
],
[
0.015294,
-0.000456,
0.001805
],
[
-0.024805,
-0.000124,
-0.046039
],
[
-0.005055,
0.002515,
0.006786
],
[
0.001499,
-0.002958,
-0.002894
],
[
-0.00846,
-0.000331,
0.012023
],
[
0.001641,
-0.00355,
-0.00891
],
[
0.000765,
0.001322,
0.007378
],
[
0.00225,
0.001308,
-0.000419
],
[
-0.009718,
0.00833,
-0.009122
],
[
0.000266,
-0.007066,
0.004661
],
[
-0.001114,
0.002554,
-0.004249
],
[
-0.00524,
0.003762,
0.003814
],
[
0.00188,
-0.004778,
0.008536
],
[
0.008318,
0.012737,
-0.005287
],
[
-0.001671,
-0.003321,
-0.004043
],
[
0.003963,
-0.009517,
-0.00668
],
[
-0.015193,
-0.003342,
0.012452
],
[
-0.00275,
-0.000875,
-0.006691
],
[
-0.001339,
-0.004399,
-0.00106
],
[
-0.002456,
-0.006923,
0.002749
],
[
-0.007412,
0.002329,
0.007219
],
[
-0.012807,
-0.00142,
0.001764
],
[
-0.017339,
-0.001663,
0.004515
],
[
-0.015549,
-0.000758,
-0.004147
],
[
-0.002494,
0.000976,
0.004868
],
[
-0.001932,
0.001945,
-0.003658
],
[
-0.004839,
0.000094,
0.004784
],
[
-0.008726,
-0.000985,
0.001867
],
[
0.01956,
0.005471,
0.004912
],
[
0.00808,
-0.001297,
0.002893
],
[
0.011829,
-0.001033,
-0.000207
],
[
0.015532,
-0.003425,
-0.002476
],
[
-0.002712,
0.001535,
-0.004687
],
[
-0.004937,
-0.000424,
0.006147
],
[
-0.00652,
0.002834,
0.002617
],
[
0.001218,
-0.002551,
-0.008283
],
[
0.017565,
-0.004098,
0.001788
],
[
0.027549,
-0.000441,
-0.015146
],
[
0.016634,
-0.002664,
0.000802
],
[
0.014808,
0.000472,
0.007675
],
[
-0.003511,
0.005658,
-0.007307
],
[
-0.012373,
0.002805,
0.006555
],
[
0.000288,
0.000436,
-0.005284
],
[
0.003042,
-0.000418,
-0.004675
],
[
-0.007564,
-0.001539,
0.002101
],
[
-0.005785,
-0.001143,
-0.012677
],
[
-0.006782,
-0.001887,
0.004293
],
[
-0.013335,
0.000716,
0.002512
],
[
-0.00638,
-0.000536,
-0.010536
],
[
-0.005002,
0.001451,
0.010101
],
[
-0.006574,
-0.004454,
-0.00095
],
[
-0.002641,
0.00152,
-0.006356
],
[
-0.001355,
0.009784,
0.00278
],
[
-0.000086,
0.021489,
-0.019594
],
[
0.001585,
0.012768,
0.001949
],
[
0.000973,
0.011137,
0.006427
],
[
-0.009216,
-0.017031,
0.010733
],
[
-0.006924,
0.004059,
-0.005729
],
[
-0.000336,
0.003586,
0.001718
],
[
-0.003906,
0.001487,
0.003918
],
[
0.004243,
-0.011351,
0.007091
],
[
0.001549,
-0.01451,
0.004071
],
[
0.004458,
-0.022265,
0.002575
],
[
0.00532,
-0.016453,
-0.003903
],
[
-0.003529,
-0.000064,
0.00706
],
[
-0.001198,
0.007405,
-0.003831
],
[
-0.002437,
-0.001277,
0.001553
],
[
-0.002719,
-0.008189,
0.002722
],
[
0.006966,
0.012721,
0.009224
],
[
0.003254,
0.006547,
-0.001728
],
[
0.001208,
0.007524,
-0.000053
],
[
0.003852,
0.016427,
-0.004864
],
[
-0.002952,
-0.001256,
-0.010104
],
[
-0.003404,
-0.002033,
0.002498
],
[
-0.003897,
-0.000591,
-0.000108
],
[
-0.001263,
0.00562,
-0.003489
],
[
0.001317,
-0.017097,
0.005094
],
[
-0.006834,
-0.014268,
-0.004549
],
[
0.001853,
-0.009742,
0.00527
],
[
0.000723,
-0.015902,
0.002334
]
] |
[] | null | null | null | null | null | null | 0.124295
| 0.012255
| null |
CO_9243813724340876561772985
|
9243813724340876561772985496186062394948692418813119531512757393411674216679373518801478842007421024438096092429661811426776214297111132869214249577892703
|
11914822818400783985491228899243936094724151589469348178190995476109650905111583064484596423458858264260470912446301817457169587310388761980593682683401526
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.19668,
3.24305,
0.07405
],
[
8.42354,
2.10023,
10.11534
],
[
3.22826,
9.51722,
0.02422
],
[
8.69061,
8.25907,
10.10048
],
[
11.70989,
1.88037,
5.00958
],
[
3.04994,
8.59483,
5.05006
],
[
9.44076,
8.59188,
4.96185
],
[
1.34063,
1.25989,
2.13912
],
[
7.62209,
1.1843,
2.14694
],
[
1.48316,
7.51386,
2.09936
],
[
7.7467,
7.45691,
2.06474
],
[
1.20959,
0.51829,
7.32524
],
[
7.38437,
0.60488,
6.98359
],
[
1.20803,
6.80065,
7.2442
],
[
7.4508,
6.82882,
7.07417
],
[
4.53629,
4.37688,
3.18468
],
[
10.75169,
4.50894,
2.78944
],
[
4.71694,
10.73151,
3.0062
],
[
10.96259,
10.76744,
2.79445
],
[
4.33115,
3.67924,
7.90402
],
[
10.57232,
3.62784,
7.9643
],
[
4.45953,
10.0001,
8.00612
],
[
10.70367,
9.94999,
8.00304
],
[
1.42329,
4.41055,
2.63502
],
[
7.67429,
4.40738,
2.66936
],
[
1.58182,
10.70922,
2.61465
],
[
7.82065,
10.67949,
2.58888
],
[
1.13084,
3.64868,
7.62106
],
[
7.41886,
3.70105,
7.40304
],
[
1.32403,
9.99326,
7.68153
],
[
7.55596,
9.9976,
7.48095
],
[
4.50313,
1.26989,
2.67468
],
[
10.74248,
1.27088,
2.15166
],
[
4.64638,
7.50964,
2.51886
],
[
10.89885,
7.56464,
2.28659
],
[
4.28802,
0.54695,
7.5581
],
[
10.43977,
0.47898,
7.68141
],
[
4.34787,
6.80331,
7.57377
],
[
10.60582,
6.79724,
7.5506
],
[
1.07892,
1.29779,
3.74085
],
[
7.79648,
1.13993,
3.73024
],
[
1.46987,
7.56154,
3.72343
],
[
7.86053,
7.49087,
3.68432
],
[
1.27695,
0.55158,
8.94808
],
[
7.3995,
0.67353,
8.60784
],
[
1.28948,
6.84265,
8.86819
],
[
7.49776,
6.87098,
8.6992
],
[
4.54554,
4.35712,
1.55759
],
[
10.67201,
4.55179,
1.16467
],
[
4.67698,
10.69351,
1.38075
],
[
10.88596,
10.73812,
1.17035
],
[
4.28221,
3.71475,
6.31394
],
[
10.65029,
3.4749,
6.34792
],
[
4.34917,
9.95567,
6.38684
],
[
10.68841,
9.93057,
6.37733
],
[
1.59637,
5.63172,
1.69597
],
[
7.8218,
5.56028,
1.62463
],
[
1.83508,
11.9372,
1.72261
],
[
8.02748,
11.8751,
1.63109
],
[
1.15712,
4.92253,
6.76761
],
[
7.45983,
4.98289,
6.56117
],
[
1.41317,
11.23696,
6.78449
],
[
7.63221,
11.25696,
6.61839
],
[
1.37227,
3.19444,
1.63986
],
[
7.59708,
3.13337,
1.74591
],
[
1.49873,
9.49113,
1.63135
],
[
7.72483,
9.43584,
1.63692
],
[
1.03587,
2.41587,
6.65589
],
[
7.44947,
2.4727,
6.47425
],
[
1.37763,
8.76217,
6.72025
],
[
7.61296,
8.77389,
6.50368
],
[
4.27766,
0.00197,
3.51704
],
[
10.64117,
0.13315,
3.21151
],
[
4.39969,
6.3369,
3.48482
],
[
10.70095,
6.39906,
3.27587
],
[
4.27088,
-0.70665,
8.47019
],
[
10.37888,
-0.77546,
8.55849
],
[
4.28564,
5.53961,
8.44794
],
[
10.56461,
5.51616,
8.38498
],
[
4.6351,
2.49444,
3.59915
],
[
10.82054,
2.54688,
3.05416
],
[
4.75461,
8.76481,
3.45106
],
[
10.9885,
8.81568,
3.22201
],
[
4.29148,
1.77199,
8.54806
],
[
10.37871,
1.72096,
8.62916
],
[
4.29519,
8.02783,
8.54989
],
[
10.532,
8.00152,
8.5509
],
[
5.75605,
1.13834,
1.76169
],
[
12.01189,
1.14233,
1.2946
],
[
5.87624,
7.3907,
1.61022
],
[
12.13607,
7.45123,
1.39163
],
[
5.50061,
0.59945,
6.61619
],
[
11.75036,
0.49703,
6.82743
],
[
5.56694,
6.91616,
6.64579
],
[
11.84329,
6.92676,
6.64152
],
[
0.12366,
4.46777,
3.48184
],
[
6.44126,
4.53339,
3.56784
],
[
0.31218,
10.82791,
3.47658
],
[
6.5911,
10.79043,
3.49359
],
[
-0.05938,
3.59802,
8.60886
],
[
6.19811,
3.64581,
8.3636
],
[
0.0878,
9.91797,
8.58997
],
[
6.33332,
9.87407,
8.4113
],
[
2.62725,
4.28065,
3.59057
],
[
8.96315,
4.36176,
3.5275
],
[
2.78818,
10.47661,
3.58585
],
[
9.08483,
10.52714,
3.50718
],
[
2.41446,
3.53005,
8.50843
],
[
8.63608,
3.65543,
8.39927
],
[
2.55584,
9.95014,
8.65197
],
[
8.76757,
9.91018,
8.47093
],
[
3.28988,
1.46744,
1.69049
],
[
9.4722,
1.37555,
1.26476
],
[
3.41489,
7.69748,
1.56018
],
[
9.64215,
7.69411,
1.35913
],
[
3.0091,
0.60014,
6.69189
],
[
9.32109,
0.55985,
6.61472
],
[
3.1055,
6.84929,
6.61887
],
[
9.39103,
6.88232,
6.56609
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__04_29"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1004382867161787052066683
|
10043828671617870520666832990245075717197413677690679745064906898662175693456154071716414137697787330276761670646745899721473898551497269295702129348091538
| 2025-04-16T21:12:08
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.631
|
[
[
-0.016077,
0.019846,
-0.002529
],
[
-0.012207,
0.015585,
0.003862
],
[
-0.013597,
0.027124,
-0.000608
],
[
-0.024165,
0.021479,
-0.000749
],
[
-0.311091,
-0.017339,
0.00446
],
[
0.01619,
-0.024091,
-0.007674
],
[
0.026997,
-0.022723,
-0.00042
],
[
0.010826,
-0.006528,
-0.018357
],
[
0.004469,
-0.001366,
-0.022611
],
[
0.00541,
-0.006132,
-0.004833
],
[
0.006985,
-0.00155,
0.009528
],
[
-0.007421,
0.013095,
-0.031999
],
[
-0.005688,
-0.003688,
0.021324
],
[
0.000103,
0.004496,
0.004066
],
[
0.00063,
-0.000242,
-0.007261
],
[
0.000374,
0.001395,
-0.011264
],
[
0.010647,
-0.000964,
-0.003474
],
[
0.000299,
0.00108,
-0.00917
],
[
0.000786,
-0.001341,
-0.005239
],
[
-0.002203,
-0.000866,
-0.048064
],
[
0.003798,
0.001662,
0.009485
],
[
0.004978,
-0.004149,
0.014875
],
[
0.003972,
-0.002546,
0.006687
],
[
0.010622,
0.009271,
0.004013
],
[
-0.000791,
-0.008744,
0.007128
],
[
0.000393,
-0.013794,
0.009127
],
[
0.004965,
0.000221,
0.001335
],
[
0.005246,
0.00254,
-0.000839
],
[
0.001213,
-0.00075,
0.00132
],
[
-0.00294,
0.005428,
-0.009097
],
[
0.000941,
-0.003517,
0.001655
],
[
0.013831,
0.002694,
-0.000117
],
[
0.00376,
0.002328,
0.003659
],
[
0.006685,
-0.001135,
-0.006566
],
[
0.002896,
-0.001652,
-0.011561
],
[
-0.010804,
0.000168,
-0.001873
],
[
0.008983,
-0.000188,
0.00826
],
[
0.002885,
-0.00337,
0.00757
],
[
-0.000077,
0.000431,
0.007138
],
[
0.014345,
-0.011651,
0.020319
],
[
0.016659,
0.002805,
0.017619
],
[
0.007234,
-0.006109,
-0.013292
],
[
0.00458,
0.000693,
0.002982
],
[
-0.001388,
0.012511,
-0.007132
],
[
-0.00368,
-0.001028,
0.004842
],
[
0.003277,
0.006047,
0.002545
],
[
0.001524,
-0.00179,
0.00055
],
[
0.002863,
-0.000041,
0.009198
],
[
0.001833,
-0.0092,
0.01138
],
[
0.00354,
0.003591,
0.009702
],
[
-0.002752,
-0.001618,
-0.003982
],
[
-0.008452,
0.001572,
0.045356
],
[
-0.005843,
0.008369,
0.006408
],
[
0.002447,
-0.004458,
-0.024916
],
[
0.00237,
-0.002413,
-0.001976
],
[
0.022412,
-0.003291,
-0.01248
],
[
0.022127,
-0.006683,
0.015277
],
[
0.014081,
0.001379,
-0.004376
],
[
0.014241,
-0.01277,
0.004912
],
[
-0.016817,
0.007591,
0.007926
],
[
-0.017681,
-0.00119,
-0.003958
],
[
-0.03254,
0.002496,
0.000261
],
[
-0.026611,
0.004152,
-0.001238
],
[
-0.002199,
-0.008025,
0.005942
],
[
-0.007612,
0.00389,
0.00508
],
[
-0.007495,
-0.002659,
0.002822
],
[
-0.008342,
-0.001219,
0.009985
],
[
0.029977,
0.009539,
0.006475
],
[
0.036616,
-0.006338,
-0.006639
],
[
0.015999,
0.002653,
-0.008037
],
[
0.023977,
0.000189,
-0.001652
],
[
-0.005331,
0.005167,
-0.000605
],
[
-0.016296,
0.00017,
-0.003495
],
[
-0.002525,
0.006819,
-0.005589
],
[
-0.01386,
-0.001292,
-0.00511
],
[
0.021528,
0.001646,
-0.00692
],
[
0.030897,
0.00071,
0.001706
],
[
0.02929,
-0.002702,
-0.002938
],
[
0.021139,
0.000935,
0.008762
],
[
0.008135,
-0.001618,
-0.006407
],
[
0.022335,
-0.002293,
0.009325
],
[
0.014633,
0.001266,
-0.006121
],
[
0.013741,
-0.000774,
-0.009709
],
[
-0.025336,
0.001429,
-0.003072
],
[
-0.01646,
-0.000527,
0.004547
],
[
-0.011779,
-0.001504,
0.003577
],
[
-0.021577,
0.000852,
0.002985
],
[
-0.000177,
-0.011366,
0.004181
],
[
0.013157,
-0.010893,
0.004263
],
[
0.0077,
-0.012925,
-0.001662
],
[
0.003789,
-0.018328,
-0.003511
],
[
-0.000048,
0.026649,
0.001536
],
[
-0.007314,
0.031407,
-0.000136
],
[
0.000668,
0.020298,
-0.001125
],
[
-0.001194,
0.021538,
0.009357
],
[
0.002992,
0.030223,
-0.010436
],
[
0.005253,
0.004833,
0.004879
],
[
0.000107,
0.009743,
-0.004376
],
[
0.003022,
0.012923,
0.005698
],
[
0.005332,
-0.01455,
0.003895
],
[
0.002328,
-0.031769,
-0.015286
],
[
0.007396,
-0.026275,
-0.002897
],
[
0.007758,
-0.023916,
-0.003901
],
[
0.003733,
0.001553,
-0.001737
],
[
0.005755,
-0.02991,
0.013758
],
[
0.000234,
-0.010605,
0.000322
],
[
0.002977,
-0.010895,
0.005609
],
[
0.006408,
0.02844,
0.007513
],
[
-0.000596,
0.016298,
0.001193
],
[
0.000517,
0.018701,
-0.010804
],
[
0.001188,
0.023816,
-0.002843
],
[
0.004375,
0.004951,
-0.005919
],
[
0.012849,
0.01554,
0.001141
],
[
0.007096,
0.010551,
-0.0064
],
[
0.000975,
0.008516,
-0.007113
],
[
0.002422,
-0.022754,
-0.002879
],
[
0.000248,
-0.022647,
0.007828
],
[
-0.000159,
-0.014758,
0.005902
],
[
0.002164,
-0.021834,
0.001922
]
] |
[] | null | null | null | null | null | null | 0.311606
| 0.020118
| null |
CO_1246248225148437910225082
|
12462482251484379102250825534798847583042671617011245795606921103653473698379464666160217379765330651398164857090771698117313686374159735119253979055413932
|
6644093347089715678631411869583284470646084038547279063971532019907621848431174305764261054078874298680578099623944727338874932504351826643164500713199244
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.22587,
3.19578,
0.06493
],
[
9.03301,
3.44948,
-0.05925
],
[
3.27489,
9.48989,
0.01521
],
[
8.72363,
8.1876,
10.07196
],
[
10.52782,
1.5141,
4.99771
],
[
2.99364,
8.66653,
5.05652
],
[
9.41399,
8.65267,
4.96763
],
[
1.38636,
1.25654,
2.13738
],
[
7.71748,
1.20464,
2.18261
],
[
1.49871,
7.51199,
2.0893
],
[
7.75919,
7.46561,
2.07868
],
[
1.17398,
0.57579,
7.24189
],
[
7.32541,
0.58749,
7.06306
],
[
1.21258,
6.80823,
7.24061
],
[
7.45068,
6.81945,
7.05007
],
[
4.55275,
4.36875,
3.195
],
[
10.79736,
4.49513,
2.79581
],
[
4.73286,
10.73179,
3.01767
],
[
10.9801,
10.72659,
2.72917
],
[
4.30982,
3.70177,
7.92284
],
[
10.57154,
3.6288,
7.96698
],
[
4.44572,
10.01983,
8.00412
],
[
10.70227,
9.94461,
8.01578
],
[
1.45548,
4.42443,
2.61801
],
[
7.69773,
4.40247,
2.69511
],
[
1.59445,
10.70819,
2.58478
],
[
7.84877,
10.69247,
2.57264
],
[
1.14806,
3.66248,
7.64462
],
[
7.40534,
3.69628,
7.40964
],
[
1.30076,
10.00893,
7.69031
],
[
7.55001,
9.99866,
7.50341
],
[
4.54168,
1.26427,
2.72129
],
[
10.8139,
1.28201,
2.05747
],
[
4.65998,
7.51483,
2.53679
],
[
10.90507,
7.54155,
2.28852
],
[
4.25081,
0.54407,
7.55336
],
[
10.45842,
0.48564,
7.76504
],
[
4.35113,
6.82357,
7.55372
],
[
10.60444,
6.79135,
7.50894
],
[
1.11107,
1.26231,
3.71242
],
[
8.10418,
1.20438,
3.75142
],
[
1.47591,
7.56796,
3.71357
],
[
7.864,
7.51033,
3.69884
],
[
1.25623,
0.59435,
8.86518
],
[
7.33155,
0.66597,
8.68547
],
[
1.28708,
6.86155,
8.86447
],
[
7.49496,
6.84682,
8.67538
],
[
4.56746,
4.32246,
1.56857
],
[
10.67795,
4.55418,
1.17379
],
[
4.68703,
10.69327,
1.39193
],
[
10.91747,
10.68124,
1.10504
],
[
4.256,
3.72803,
6.33311
],
[
10.59867,
3.42803,
6.35433
],
[
4.34137,
9.99008,
6.38436
],
[
10.68302,
9.96384,
6.3883
],
[
1.62971,
5.63935,
1.66764
],
[
7.82738,
5.56574,
1.66122
],
[
1.83489,
11.93775,
1.69411
],
[
8.05913,
11.89699,
1.63541
],
[
1.20787,
4.94172,
6.79418
],
[
7.47133,
4.96512,
6.55133
],
[
1.36479,
11.2523,
6.79166
],
[
7.65072,
11.25688,
6.63676
],
[
1.43154,
3.19326,
1.64098
],
[
7.62469,
3.14085,
1.75687
],
[
1.53457,
9.48689,
1.60485
],
[
7.77407,
9.44536,
1.62392
],
[
1.09149,
2.43759,
6.69868
],
[
7.42094,
2.45239,
6.49484
],
[
1.33707,
8.77783,
6.72464
],
[
7.59404,
8.77923,
6.52159
],
[
4.307,
-0.00716,
3.56012
],
[
10.67159,
0.10791,
3.08911
],
[
4.44664,
6.32375,
3.48356
],
[
10.71806,
6.37879,
3.27844
],
[
4.2158,
-0.68895,
8.49331
],
[
10.40372,
-0.77908,
8.60811
],
[
4.26464,
5.5704,
8.4406
],
[
10.52693,
5.51777,
8.35233
],
[
4.62446,
2.49608,
3.64601
],
[
10.88349,
2.51932,
3.01364
],
[
4.73832,
8.76519,
3.47921
],
[
10.9689,
8.79853,
3.2191
],
[
4.26998,
1.78179,
8.52376
],
[
10.39332,
1.72808,
8.69706
],
[
4.32454,
8.04925,
8.53026
],
[
10.54522,
7.99288,
8.51281
],
[
5.82602,
1.14124,
1.86309
],
[
12.08267,
1.16239,
1.21729
],
[
5.89239,
7.43554,
1.62296
],
[
12.14312,
7.45501,
1.39258
],
[
5.47189,
0.55986,
6.62176
],
[
11.69311,
0.55584,
6.80853
],
[
5.56939,
6.89823,
6.623
],
[
11.85153,
6.89311,
6.61353
],
[
0.15203,
4.51059,
3.43903
],
[
6.46308,
4.50709,
3.59381
],
[
0.31487,
10.79056,
3.43859
],
[
6.61996,
10.77606,
3.48124
],
[
-0.06843,
3.6384,
8.60537
],
[
6.18469,
3.66948,
8.37202
],
[
0.07736,
9.92525,
8.61602
],
[
6.32071,
9.91369,
8.42449
],
[
2.65208,
4.31478,
3.58772
],
[
8.9947,
4.33282,
3.54562
],
[
2.79079,
10.50286,
3.57154
],
[
9.11597,
10.55359,
3.49815
],
[
2.4153,
3.56798,
8.57388
],
[
8.62703,
3.63929,
8.39919
],
[
2.54467,
9.94551,
8.64568
],
[
8.76297,
9.89501,
8.49086
],
[
3.34669,
1.44111,
1.70802
],
[
9.5289,
1.39897,
1.19293
],
[
3.43358,
7.68871,
1.57139
],
[
9.6487,
7.65559,
1.35648
],
[
2.98933,
0.5855,
6.66525
],
[
9.29472,
0.56335,
6.71419
],
[
3.105,
6.89948,
6.60673
],
[
9.39144,
6.89832,
6.52542
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__03_107"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1004343346437853558311276
|
10043433464378535583112760216066516850091015118644269444616960540952447842671286845247355893706242257201673458284617447708255406346967536703634181420084040
| 2025-04-16T17:47:41
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -815.062603
|
[
[
0.031487,
-0.029242,
-0.00374
],
[
0.013983,
-0.021182,
-0.0058
],
[
0.030651,
-0.029462,
0.000445
],
[
0.017769,
-0.023264,
-0.005188
],
[
-0.047138,
0.044895,
0.002773
],
[
-0.02832,
0.025265,
0.005965
],
[
-0.021189,
0.031019,
0.006655
],
[
0.000537,
0.005311,
-0.004456
],
[
-0.00409,
0.001487,
0.043049
],
[
-0.002558,
0.005105,
-0.006965
],
[
-0.00295,
0.006947,
0.000324
],
[
0.004772,
-0.005744,
0.005861
],
[
-0.000137,
-0.006594,
-0.002457
],
[
0.000022,
-0.008627,
0.007901
],
[
0.003938,
-0.004495,
-0.008822
],
[
0.000172,
-0.002322,
0.005263
],
[
0.005978,
0.001424,
-0.026072
],
[
0.001501,
-0.000892,
0.008712
],
[
0.001474,
-0.003928,
-0.004203
],
[
-0.007146,
0.00404,
-0.003717
],
[
0.005557,
0.009245,
0.053359
],
[
-0.002619,
0.003199,
0.000489
],
[
0.00028,
-0.002405,
0.003538
],
[
-0.003959,
0.00652,
-0.0138
],
[
0.007614,
-0.001727,
0.005094
],
[
0.001965,
0.001547,
-0.008182
],
[
-0.000107,
0.006197,
-0.007644
],
[
0.010546,
-0.005299,
0.010878
],
[
-0.007827,
-0.004735,
-0.01586
],
[
-0.004257,
-0.004267,
0.015979
],
[
0.001216,
-0.001916,
0.002872
],
[
-0.0005,
0.001788,
0.01686
],
[
-0.001405,
0.007307,
0.00638
],
[
-0.001238,
0.000447,
0.013158
],
[
0.000171,
-0.001676,
0.008508
],
[
0.000225,
0.002752,
-0.013849
],
[
-0.001512,
-0.01406,
-0.006083
],
[
0.001017,
-0.001188,
-0.006619
],
[
0.00158,
0.016165,
-0.011798
],
[
-0.005307,
0.011573,
-0.000825
],
[
0.004799,
-0.000256,
-0.03228
],
[
-0.001224,
0.004087,
0.002488
],
[
0.001516,
0.006766,
0.007883
],
[
0.007297,
-0.008183,
0.001248
],
[
-0.000225,
-0.001512,
-0.013421
],
[
0.005799,
-0.005907,
0.003678
],
[
0.004184,
-0.007799,
-0.004351
],
[
0.004463,
-0.006457,
0.000984
],
[
-0.001105,
-0.003434,
0.012326
],
[
-0.000784,
-0.002699,
0.005755
],
[
-0.002901,
-0.001135,
-0.000808
],
[
-0.016447,
0.005784,
-0.004392
],
[
0.009065,
0.000594,
-0.047653
],
[
-0.005221,
0.002302,
0.001098
],
[
0.001125,
0.001977,
0.003831
],
[
-0.023193,
0.005145,
-0.008656
],
[
-0.017525,
-0.000331,
0.005165
],
[
-0.018099,
0.005546,
-0.000445
],
[
-0.021551,
0.001832,
-0.001611
],
[
0.011225,
-0.004855,
0.004667
],
[
0.016668,
-0.007413,
-0.009714
],
[
0.015418,
-0.007938,
0.005688
],
[
0.013664,
-0.009832,
-0.001206
],
[
0.016434,
0.004806,
-0.012601
],
[
0.013026,
0.007516,
-0.002891
],
[
0.019528,
0.003152,
-0.00668
],
[
0.012078,
0.002867,
-0.005658
],
[
-0.014615,
-0.010071,
0.013519
],
[
-0.00884,
0.002272,
-0.006016
],
[
-0.012221,
-0.006709,
0.013869
],
[
-0.016186,
-0.003393,
0.006586
],
[
0.0163,
-0.002522,
0.009836
],
[
0.020729,
0.00718,
-0.003477
],
[
0.023144,
-0.00445,
0.007995
],
[
0.019694,
0.0052,
-0.006242
],
[
-0.013435,
0.008076,
-0.005136
],
[
-0.013587,
0.007002,
-0.000346
],
[
-0.011861,
0.004589,
-0.000532
],
[
-0.017439,
-0.018321,
0.004546
],
[
-0.021548,
0.002215,
0.013954
],
[
-0.008986,
-0.012858,
-0.005639
],
[
-0.016322,
-0.000737,
0.012786
],
[
-0.01657,
-0.001685,
0.006539
],
[
0.012093,
0.00088,
-0.014497
],
[
0.010879,
0.00464,
-0.004208
],
[
0.01559,
0.002701,
-0.007803
],
[
0.012188,
0.006334,
-0.002776
],
[
-0.007826,
0.022054,
0.015732
],
[
-0.008354,
0.018391,
-0.0012
],
[
-0.002972,
0.02095,
0.010415
],
[
-0.006849,
0.025549,
0.006474
],
[
-0.002758,
-0.016426,
-0.004998
],
[
0.000736,
-0.020102,
0.002521
],
[
0.002306,
-0.019394,
-0.003926
],
[
0.01,
-0.015587,
-0.003124
],
[
0.012411,
-0.01609,
-0.014957
],
[
0.014152,
-0.019661,
-0.004123
],
[
0.002047,
-0.020248,
-0.007103
],
[
0.003384,
-0.016335,
-0.001667
],
[
-0.02368,
0.014524,
0.018859
],
[
0.001575,
0.01232,
-0.018746
],
[
0.001028,
0.014406,
0.007001
],
[
-0.00236,
0.01798,
0.000545
],
[
-0.002225,
0.02259,
-0.015183
],
[
-0.012529,
0.012872,
-0.015152
],
[
-0.000428,
0.01569,
-0.002352
],
[
0.001273,
0.018348,
-0.008028
],
[
0.006139,
-0.012668,
0.013545
],
[
0.00114,
-0.01372,
-0.006045
],
[
0.002989,
-0.013658,
0.011685
],
[
-0.00407,
-0.012551,
0.001349
],
[
-0.00062,
-0.012925,
0.01081
],
[
0.00476,
-0.011775,
0.006966
],
[
0.000506,
-0.016379,
0.011996
],
[
-0.000795,
-0.011588,
0.008061
],
[
-0.001344,
0.009818,
-0.006994
],
[
0.008394,
0.004114,
-0.003136
],
[
-0.001432,
0.009224,
-0.003234
],
[
-0.001817,
0.016109,
-0.009369
]
] |
[] | null | null | null | null | null | null | 0.065156
| 0.01801
| null |
CO_8734097768163939702949074
|
8734097768163939702949074841600419498627284808721207967692482771642570639216421406069500867854800960725804834126924251302534288948384753832289419134413251
|
3549968135174487049698312092894849554370445539318762023993625528566090012388595504753578640733166534348007700778959623783586715372566631967614465104575
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
2.62678,
1.67334,
10.1389
],
[
8.92479,
1.61945,
10.11007
],
[
2.81694,
7.83569,
10.10903
],
[
9.07341,
7.84998,
10.09455
],
[
2.6813,
2.61228,
5.07937
],
[
2.75503,
9.02795,
5.10512
],
[
8.93785,
9.03369,
5.0675
],
[
1.3305,
1.21628,
2.10146
],
[
7.59176,
1.22635,
2.11258
],
[
1.46629,
7.51244,
2.15657
],
[
7.70959,
7.49118,
2.08062
],
[
1.05331,
0.52739,
7.2032
],
[
7.34908,
0.57502,
7.06258
],
[
1.17915,
6.82348,
7.16773
],
[
7.42511,
6.79789,
7.15444
],
[
4.58576,
4.37985,
2.93098
],
[
10.77009,
4.29579,
3.03774
],
[
4.72137,
10.65477,
2.87463
],
[
10.96968,
10.63628,
2.87973
],
[
4.2627,
3.78261,
8.02746
],
[
10.46544,
3.75205,
7.89625
],
[
4.38627,
10.07225,
8.04772
],
[
10.62296,
10.06316,
8.00593
],
[
1.40374,
4.38498,
2.58125
],
[
7.68838,
4.36774,
2.55124
],
[
1.56685,
10.66832,
2.48744
],
[
7.81217,
10.66954,
2.43982
],
[
1.10322,
3.72737,
7.66575
],
[
7.35907,
3.69969,
7.59176
],
[
1.24032,
10.00499,
7.73498
],
[
7.48127,
10.02185,
7.70039
],
[
4.501,
1.21531,
2.47715
],
[
10.74855,
1.20181,
2.52501
],
[
4.61935,
7.49618,
2.53073
],
[
10.85857,
7.46474,
2.54006
],
[
4.20634,
0.58041,
7.52834
],
[
10.428,
0.55163,
7.43197
],
[
4.33031,
6.8796,
7.49625
],
[
10.55878,
6.85934,
7.40533
],
[
1.42528,
1.2228,
3.72337
],
[
7.5793,
1.19799,
3.70264
],
[
1.55181,
7.56956,
3.77869
],
[
7.75639,
7.57864,
3.70132
],
[
1.07982,
0.58651,
8.82754
],
[
7.40676,
0.59141,
8.68815
],
[
1.2063,
6.83482,
8.79267
],
[
7.48734,
6.82405,
8.77959
],
[
4.50191,
4.36978,
1.30684
],
[
10.73924,
4.27279,
1.41074
],
[
4.65825,
10.59968,
1.25128
],
[
10.91721,
10.58201,
1.25561
],
[
4.19848,
3.74116,
6.40583
],
[
10.46292,
3.74252,
6.31077
],
[
4.34881,
10.04465,
6.42276
],
[
10.56197,
10.0336,
6.38307
],
[
1.38389,
5.64013,
1.69814
],
[
7.64448,
5.625,
1.64689
],
[
1.53867,
11.91694,
1.60352
],
[
7.79586,
11.93371,
1.57381
],
[
1.36596,
4.92273,
6.73023
],
[
7.60063,
4.94057,
6.71299
],
[
1.52335,
11.19697,
6.79089
],
[
7.7467,
11.18929,
6.7242
],
[
1.51291,
3.16759,
1.59814
],
[
7.79565,
3.1491,
1.56275
],
[
1.68577,
9.43254,
1.53371
],
[
7.92914,
9.4378,
1.47968
],
[
1.00859,
2.48503,
6.72282
],
[
7.21685,
2.46247,
6.68701
],
[
1.10543,
8.78683,
6.75862
],
[
7.34532,
8.77388,
6.75979
],
[
4.51544,
-0.04579,
3.34731
],
[
10.78591,
-0.08554,
3.36224
],
[
4.63908,
6.24974,
3.41809
],
[
10.88291,
6.2125,
3.41621
],
[
3.92382,
-0.60379,
8.48048
],
[
10.22785,
-0.6091,
8.44826
],
[
4.04849,
5.69072,
8.4464
],
[
10.29352,
5.63128,
8.32656
],
[
4.38042,
2.43289,
3.45165
],
[
10.69789,
2.41355,
3.47561
],
[
4.50164,
8.73288,
3.48352
],
[
10.73439,
8.70763,
3.48858
],
[
4.29985,
1.82344,
8.48074
],
[
10.52628,
1.82584,
8.36287
],
[
4.46896,
8.10468,
8.46191
],
[
10.67892,
8.06261,
8.39925
],
[
5.73426,
1.38043,
1.56875
],
[
11.95645,
1.31543,
1.5536
],
[
5.83715,
7.65823,
1.5998
],
[
12.08245,
7.63839,
1.61432
],
[
5.45015,
0.42658,
6.65032
],
[
11.69899,
0.39335,
6.58345
],
[
5.57224,
6.71038,
6.61707
],
[
11.80719,
6.70189,
6.53524
],
[
0.19957,
4.23415,
3.52419
],
[
6.42132,
4.23493,
3.41722
],
[
0.35827,
10.49346,
3.42748
],
[
6.5896,
10.4983,
3.36405
],
[
-0.18047,
3.8617,
8.51377
],
[
6.12256,
3.87309,
8.5117
],
[
-0.00162,
10.16395,
8.61586
],
[
6.23886,
10.19559,
8.58303
],
[
2.66126,
4.3782,
3.52165
],
[
8.91034,
4.39821,
3.49416
],
[
2.80428,
10.6884,
3.45168
],
[
9.04034,
10.673,
3.41271
],
[
2.31226,
3.54119,
8.64455
],
[
8.60612,
3.51577,
8.55499
],
[
2.47639,
9.77614,
8.67125
],
[
8.71957,
9.80729,
8.64378
],
[
3.26448,
1.22681,
1.51004
],
[
9.50389,
1.2152,
1.56068
],
[
3.38481,
7.4788,
1.56266
],
[
9.63828,
7.46727,
1.54932
],
[
2.97001,
0.77156,
6.57665
],
[
9.20202,
0.67254,
6.50567
],
[
3.09444,
7.10335,
6.55805
],
[
9.3183,
7.0867,
6.48262
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__10_102"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1004515959958452789070336
|
10045159599584527890703367989339884833641934431592899527132167410335883936558901052751112878945200094526746021425008984025347521866099479604910465305165046
| 2025-04-16T18:32:29
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.76097
|
[
[
-0.009299,
-0.001234,
-0.001051
],
[
0.00063,
-0.006994,
-0.004853
],
[
-0.013176,
0.01397,
0.001467
],
[
-0.016462,
0.02087,
-0.001766
],
[
0.00961,
0.09678,
-0.011283
],
[
0.012212,
-0.015603,
-0.000555
],
[
0.012594,
-0.021997,
-0.001936
],
[
0.00327,
-0.007574,
-0.008816
],
[
0.009635,
0.002112,
0.018128
],
[
-0.005659,
-0.001011,
-0.001186
],
[
-0.001107,
-0.001552,
-0.006212
],
[
-0.008694,
0.003878,
-0.01567
],
[
-0.004398,
-0.002214,
0.011896
],
[
0.000462,
0.003347,
0.004671
],
[
0.001084,
-0.000096,
0.000419
],
[
-0.005061,
0.00107,
-0.021898
],
[
-0.005219,
-0.009425,
0.002027
],
[
-0.001695,
0.003494,
0.00738
],
[
-0.00299,
-0.005253,
0.00057
],
[
0.002534,
-0.000984,
0.004711
],
[
0.005894,
0.005199,
0.009424
],
[
0.004754,
-0.001164,
0.004289
],
[
0.007144,
0.000056,
-0.000276
],
[
0.001639,
-0.005344,
0.007283
],
[
-0.007004,
-0.000737,
-0.00547
],
[
-0.003193,
-0.002961,
0.0047
],
[
-0.000914,
-0.001417,
0.003448
],
[
0.015013,
0.011165,
0.022036
],
[
-0.001418,
-0.00329,
0.002469
],
[
-0.00069,
-0.001278,
-0.002895
],
[
0.003685,
0.0025,
-0.005168
],
[
0.000584,
0.002878,
-0.005586
],
[
-0.004611,
-0.005568,
0.006172
],
[
-0.00294,
-0.002888,
-0.004427
],
[
-0.001301,
-0.001804,
-0.008857
],
[
-0.00103,
-0.001439,
-0.000368
],
[
0.010691,
0.008695,
-0.024542
],
[
0.003276,
-0.00012,
0.006095
],
[
-0.000078,
-0.000007,
0.007317
],
[
0.032622,
-0.010257,
-0.0033
],
[
-0.003551,
0.004645,
-0.009633
],
[
-0.004563,
0.002345,
0.005818
],
[
-0.000116,
-0.004798,
-0.004463
],
[
-0.016615,
0.001916,
-0.001615
],
[
-0.001827,
-0.007167,
-0.013043
],
[
0.000885,
0.002402,
0.006016
],
[
0.000694,
-0.000977,
0.007805
],
[
-0.012649,
0.005858,
0.011752
],
[
0.003864,
-0.015335,
-0.003348
],
[
-0.000171,
0.002137,
-0.006594
],
[
-0.000965,
-0.007704,
-0.002776
],
[
-0.002534,
-0.001791,
0.017703
],
[
0.008351,
0.023668,
-0.005422
],
[
0.001059,
-0.002102,
-0.001014
],
[
0.005325,
-0.010773,
-0.011332
],
[
-0.018832,
-0.001025,
0.014755
],
[
0.001256,
-0.000411,
-0.00996
],
[
0.002915,
-0.000922,
-0.005454
],
[
0.0031,
-0.012203,
0.006568
],
[
-0.004916,
0.004713,
0.014449
],
[
-0.01657,
-0.001241,
0.005155
],
[
-0.034673,
0.002574,
0.005861
],
[
-0.01982,
-0.000456,
-0.007803
],
[
-0.001917,
-0.008657,
0.00307
],
[
-0.004779,
0.003427,
-0.006866
],
[
-0.005534,
-0.006784,
0.002618
],
[
-0.010724,
0.003642,
0.002404
],
[
0.054845,
0.014291,
0.028555
],
[
0.009433,
-0.001167,
0.001913
],
[
0.012984,
-0.000172,
-0.000528
],
[
0.019358,
-0.001638,
0.001056
],
[
-0.004163,
0.002015,
-0.007325
],
[
-0.022831,
-0.021546,
-0.0085
],
[
-0.009032,
0.0022,
0.00036
],
[
-0.00031,
-0.009429,
-0.009098
],
[
0.017384,
-0.005444,
0.004838
],
[
0.051818,
0.008834,
-0.035619
],
[
0.022782,
0.004853,
0.003703
],
[
0.014225,
0.000745,
0.011806
],
[
-0.00358,
-0.003925,
-0.013718
],
[
-0.006812,
-0.008114,
0.020468
],
[
0.001654,
0.001278,
-0.005998
],
[
0.004319,
-0.006497,
-0.000542
],
[
-0.018836,
-0.003186,
-0.00246
],
[
-0.004212,
0.002007,
-0.019735
],
[
-0.007187,
0.001224,
0.007446
],
[
-0.017001,
0.002802,
0.000161
],
[
-0.010981,
-0.004015,
-0.005803
],
[
-0.000901,
-0.002326,
0.012726
],
[
-0.002938,
-0.00791,
-0.004553
],
[
0.002489,
0.000634,
-0.009583
],
[
-0.005227,
0.012344,
-0.000882
],
[
0.004376,
0.055904,
-0.047768
],
[
0.002542,
0.016419,
0.00274
],
[
0.001815,
0.011243,
0.00936
],
[
-0.008854,
-0.029756,
0.022745
],
[
-0.001904,
0.004517,
-0.01034
],
[
-0.005499,
0.00333,
0.00158
],
[
-0.003935,
0.002657,
0.002899
],
[
0.005399,
-0.007468,
0.011046
],
[
0.009424,
-0.01751,
0.00592
],
[
0.001674,
-0.029427,
0.004968
],
[
0.004748,
-0.016131,
0.000862
],
[
-0.00399,
-0.004588,
0.009383
],
[
-0.006977,
-0.00037,
-0.005186
],
[
-0.00012,
-0.003616,
0.004413
],
[
-0.007237,
-0.013219,
0.000771
],
[
0.010603,
0.034093,
0.032951
],
[
0.006062,
0.007802,
0.002402
],
[
0.002165,
0.012562,
-0.003215
],
[
0.008841,
0.025345,
-0.003987
],
[
0.004568,
-0.004137,
-0.011239
],
[
0.000079,
0.005233,
0.000739
],
[
-0.007842,
0.000108,
-0.003603
],
[
-0.005313,
0.006277,
-0.005658
],
[
-0.007493,
-0.028769,
0.001616
],
[
-0.010393,
-0.01811,
-0.007098
],
[
0.000036,
-0.009991,
0.008047
],
[
0.002863,
-0.019041,
0.003921
]
] |
[] | null | null | null | null | null | null | 0.097908
| 0.015966
| null |
CO_1554301700313264820052672
|
1554301700313264820052672106862685769932781663620683773195489718945889526435371171007588893167528238406038552638105423973965439785780201316901968958350339
|
2884115032287605413875962360557884570202057120649171700688859383835052814248805283417271208980777887869908246422933499417929155020575375442855137929766493
|
[
[
12.48793782,
-0.032159972,
-0.091814984
],
[
0.263831072,
12.574348359,
-0.008966895
],
[
-0.621196687,
-1.320396222,
10.188616071
]
] |
[
[
3.17389,
3.25073,
0.07309
],
[
8.42498,
2.08775,
10.10042
],
[
3.20228,
9.54548,
0.03204
],
[
8.65387,
8.30927,
10.10078
],
[
11.91555,
2.09482,
4.98876
],
[
3.07776,
8.55961,
5.04856
],
[
9.47197,
8.53868,
4.95604
],
[
1.34325,
1.2479,
2.12328
],
[
7.6117,
1.18077,
2.14227
],
[
1.47022,
7.51475,
2.10639
],
[
7.73958,
7.45569,
2.0526
],
[
1.1972,
0.5165,
7.32693
],
[
7.38052,
0.59893,
6.97469
],
[
1.2104,
6.80989,
7.25753
],
[
7.45386,
6.82694,
7.08247
],
[
4.52378,
4.38376,
3.17769
],
[
10.73347,
4.49726,
2.78218
],
[
4.71042,
10.73474,
3.00417
],
[
10.95402,
10.76557,
2.80222
],
[
4.34519,
3.67524,
7.92325
],
[
10.58375,
3.63402,
7.9679
],
[
4.46989,
9.99176,
8.00927
],
[
10.7178,
9.94742,
7.99099
],
[
1.40884,
4.39601,
2.65723
],
[
7.66273,
4.41123,
2.65012
],
[
1.5754,
10.7054,
2.62333
],
[
7.81133,
10.6709,
2.60082
],
[
1.15379,
3.66623,
7.65823
],
[
7.42405,
3.69515,
7.40934
],
[
1.3247,
9.985,
7.6838
],
[
7.56461,
9.99763,
7.46991
],
[
4.49719,
1.27077,
2.6524
],
[
10.72448,
1.26066,
2.17751
],
[
4.63627,
7.50933,
2.50971
],
[
10.89521,
7.56834,
2.26789
],
[
4.28709,
0.53667,
7.5632
],
[
10.45508,
0.49198,
7.62234
],
[
4.35612,
6.80489,
7.58696
],
[
10.60521,
6.79523,
7.56863
],
[
1.14037,
1.28484,
3.73367
],
[
7.75526,
1.14028,
3.72696
],
[
1.45961,
7.56836,
3.73071
],
[
7.86275,
7.48145,
3.67168
],
[
1.24576,
0.55287,
8.95115
],
[
7.39938,
0.65832,
8.59933
],
[
1.2916,
6.8463,
8.88119
],
[
7.50278,
6.87253,
8.70684
],
[
4.51604,
4.37692,
1.54992
],
[
10.67672,
4.52842,
1.15625
],
[
4.6749,
10.69937,
1.37868
],
[
10.87572,
10.73774,
1.17787
],
[
4.28368,
3.70498,
6.33331
],
[
10.6713,
3.51979,
6.3491
],
[
4.34901,
9.94714,
6.3907
],
[
10.69986,
9.90415,
6.36646
],
[
1.55184,
5.62466,
1.72915
],
[
7.8159,
5.56003,
1.60241
],
[
1.83419,
11.92438,
1.71722
],
[
8.02546,
11.86636,
1.64109
],
[
1.13838,
4.93061,
6.79013
],
[
7.42298,
4.9797,
6.57118
],
[
1.35286,
11.23632,
6.79796
],
[
7.58573,
11.25389,
6.60193
],
[
1.36661,
3.18956,
1.65096
],
[
7.59114,
3.13192,
1.73511
],
[
1.48734,
9.48646,
1.64242
],
[
7.70019,
9.43363,
1.64117
],
[
1.118,
2.43716,
6.68664
],
[
7.47295,
2.46964,
6.47806
],
[
1.4094,
8.75931,
6.71708
],
[
7.65648,
8.76693,
6.50393
],
[
4.2709,
0.00799,
3.5015
],
[
10.61293,
0.11264,
3.21407
],
[
4.38188,
6.34603,
3.48815
],
[
10.70416,
6.39553,
3.25281
],
[
4.31575,
-0.71711,
8.47476
],
[
10.47484,
-0.76725,
8.49936
],
[
4.33477,
5.53862,
8.45642
],
[
10.60236,
5.51775,
8.40911
],
[
4.62509,
2.49806,
3.5734
],
[
10.79081,
2.53593,
3.0812
],
[
4.75503,
8.76775,
3.43607
],
[
10.99653,
8.80967,
3.21455
],
[
4.2601,
1.7637,
8.55104
],
[
10.36523,
1.72143,
8.58731
],
[
4.27786,
8.02749,
8.56434
],
[
10.4935,
8.00607,
8.55607
],
[
5.75064,
1.13761,
1.73973
],
[
12.00053,
1.14294,
1.32372
],
[
5.8654,
7.37668,
1.604
],
[
12.13239,
7.45746,
1.37257
],
[
5.49311,
0.62799,
6.61571
],
[
11.75168,
0.58634,
6.74726
],
[
5.56935,
6.95404,
6.65392
],
[
11.84321,
6.95598,
6.66186
],
[
0.11024,
4.40819,
3.51998
],
[
6.42855,
4.54229,
3.54701
],
[
0.30633,
10.83535,
3.48096
],
[
6.58051,
10.79402,
3.50248
],
[
-0.04679,
3.57297,
8.62812
],
[
6.2108,
3.6053,
8.37918
],
[
0.09571,
9.8533,
8.59859
],
[
6.34851,
9.83131,
8.40553
],
[
2.61538,
4.27729,
3.60922
],
[
8.9474,
4.37536,
3.51585
],
[
2.78491,
10.47263,
3.59116
],
[
9.07569,
10.50231,
3.51332
],
[
2.43161,
3.58222,
8.55286
],
[
8.64733,
3.67468,
8.39845
],
[
2.56194,
9.97351,
8.6479
],
[
8.78084,
9.96201,
8.45936
],
[
3.28656,
1.46097,
1.66238
],
[
9.46377,
1.37368,
1.27285
],
[
3.40088,
7.69533,
1.5555
],
[
9.63482,
7.71002,
1.3484
],
[
3.00241,
0.54464,
6.70385
],
[
9.29956,
0.517,
6.59957
],
[
3.11033,
6.82513,
6.63516
],
[
9.39458,
6.83788,
6.57484
]
] |
[
true,
true,
true
] |
Ca7O80P16V16
|
Ca7O80P16V16
|
A80B16C16D7
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.058823529411764705,
0.6722689075630253,
0.13445378151260504,
0.13445378151260504
] |
[
20,
20,
20,
20,
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 119
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx05__OPT__04_138"
] | null |
data/MD/3950/MD_1415637100885840406163950.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 10 \nSPRING = -5\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = .TRUE.\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1415637100885840406163950800904301044612758736013085767474864176646477826241023267190544374761506167483238145557224591588357827742163973018166393760515689", "id": "MD_1415637100885840406163950"}
|
PO_1004527689897771988573867
|
10045276898977719885738673063450185168005911329560762951643267441418681258308188682067054016338206975875616200288623349841712251160320944482613662759898764
| 2025-04-16T17:39:39
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -882.737213
|
[
[
-0.049509,
-0.043978,
0.002317
],
[
-0.001876,
0.003562,
0.025556
],
[
0.000811,
0.002872,
0.002308
],
[
0.000484,
0.001815,
0.011008
],
[
-0.000842,
0.005216,
0.005636
],
[
0.012101,
0.002157,
-0.034595
],
[
0.004908,
-0.004071,
0.00479
],
[
0.005853,
0.002672,
-0.001228
],
[
0.007952,
-0.004472,
0.006155
],
[
-0.005875,
0.005088,
-0.007443
],
[
0.002295,
0.004773,
-0.010728
],
[
-0.006231,
0.004577,
-0.005152
],
[
-0.007011,
0.003978,
-0.016749
],
[
0.000022,
-0.006485,
-0.000676
],
[
-0.00859,
-0.000495,
0.050231
],
[
-0.002189,
-0.00102,
-0.000181
],
[
0.003751,
-0.004105,
0.008181
],
[
-0.006576,
-0.006141,
0.015268
],
[
0.004044,
0.00479,
-0.002304
],
[
-0.003471,
0.009598,
-0.006137
],
[
-0.002561,
0.004355,
-0.002722
],
[
0.007493,
0.002458,
-0.014648
],
[
-0.000496,
-0.003017,
0.006097
],
[
0.003776,
-0.004511,
0.000519
],
[
0.00352,
-0.004809,
0.000328
],
[
-0.007485,
0.005868,
0.001819
],
[
0.000468,
0.002687,
-0.015458
],
[
-0.004122,
0.001408,
0.00224
],
[
-0.000267,
0.001628,
-0.001167
],
[
0.011791,
-0.003201,
-0.000367
],
[
-0.005067,
-0.012116,
0.006371
],
[
0.002209,
-0.001687,
0.000458
],
[
0.005906,
0.003025,
0.000218
],
[
-0.013968,
-0.012297,
-0.015831
],
[
0.000614,
0.005624,
-0.015764
],
[
-0.012372,
0.008025,
-0.003388
],
[
-0.004753,
0.002299,
-0.015804
],
[
0.004436,
0.014561,
0.024805
],
[
-0.003517,
-0.008044,
0.003044
],
[
0.001236,
0.00245,
0.001018
],
[
-0.001476,
-0.001518,
0.00532
],
[
-0.001986,
0.003154,
0.014876
],
[
0.014999,
0.006934,
0.005459
],
[
0.000444,
0.006102,
0.00879
],
[
0.00204,
0.000642,
0.002102
],
[
0.01742,
-0.002836,
-0.005091
],
[
-0.006588,
-0.006408,
-0.033776
],
[
0.009164,
-0.00692,
0.001912
],
[
0.006758,
-0.005123,
0.000816
],
[
-0.008816,
0.001154,
0.014216
],
[
-0.000098,
0.004512,
-0.006811
],
[
0.002343,
-0.003929,
-0.002346
],
[
-0.004263,
0.002092,
-0.002166
],
[
0.007898,
0.005494,
-0.00011
],
[
0.011226,
-0.004009,
0.008177
],
[
0.009598,
0.008261,
-0.003475
],
[
0.009959,
-0.005951,
0.002056
],
[
0.004055,
0.006342,
0.015178
],
[
0.006633,
0.004676,
-0.00488
],
[
0.007999,
0.002554,
0.001154
],
[
0.001967,
0.002625,
-0.003486
],
[
0.000711,
-0.00017,
-0.027811
],
[
0.012391,
-0.002656,
0.0116
],
[
0.008198,
-0.001322,
-0.000326
],
[
0.009388,
-0.004986,
0.003619
],
[
-0.002906,
0.004408,
0.005477
],
[
-0.009582,
0.003605,
-0.010394
],
[
-0.001284,
0.005282,
0.003647
],
[
0.000955,
0.010435,
-0.011802
],
[
0.000291,
-0.005279,
-0.00353
],
[
-0.003634,
-0.003961,
0.003862
],
[
-0.008186,
-0.00492,
0.000429
],
[
0.003288,
-0.006885,
0.006262
],
[
-0.005476,
0.004564,
0.004914
],
[
-0.017842,
-0.000873,
-0.014514
],
[
-0.012067,
0.004812,
0.000057
],
[
-0.010003,
0.002366,
-0.005475
],
[
0.004806,
-0.000872,
-0.001299
],
[
-0.006842,
-0.000753,
0.007254
],
[
-0.000768,
-0.003591,
0.003329
],
[
-0.001003,
-0.002585,
0.005086
],
[
0.000736,
0.007232,
0.002566
],
[
-0.00069,
0.002087,
-0.006314
],
[
0.000919,
0.006093,
0.001283
],
[
0.003093,
0.010644,
-0.005344
],
[
0.013858,
-0.004226,
-0.001114
],
[
0.00351,
-0.003904,
0.002363
],
[
0.009453,
-0.004995,
0.006436
],
[
0.007958,
0.001951,
0.004505
],
[
-0.005808,
-0.009324,
0.017729
],
[
-0.001465,
0.0034,
-0.004409
],
[
-0.008544,
0.004759,
-0.006024
],
[
-0.007858,
0.00053,
-0.001083
],
[
-0.003985,
-0.010749,
-0.009484
],
[
-0.003639,
0.000249,
0.004992
],
[
-0.003315,
-0.000936,
-0.001122
],
[
-0.001202,
-0.004067,
-0.000001
],
[
-0.002522,
0.007463,
0.008029
],
[
-0.009548,
0.009835,
-0.013264
],
[
-0.008441,
0.009715,
0.001531
],
[
-0.009028,
0.005415,
-0.00666
],
[
-0.005132,
-0.015697,
-0.016323
],
[
0.000639,
0.000866,
0.016423
],
[
0.001696,
-0.001838,
-0.000952
],
[
-0.00168,
-0.004478,
0.002695
],
[
0.007098,
0.003274,
0.010695
],
[
-0.000748,
-0.004549,
-0.018079
],
[
0.001527,
-0.004696,
0.005259
],
[
0.002891,
0.002145,
-0.005087
],
[
0.006061,
0.000917,
-0.007442
],
[
0.008171,
-0.005526,
0.004352
],
[
0.010381,
0.002458,
0.000383
],
[
0.009009,
-0.003552,
0.007131
]
] |
[] | null | null | null | null | null | null | 0.066261
| 0.012151
| null |
CO_8743767527238237420554829
|
8743767527238237420554829369299960104001669944027483183124575448952514341100190765309330147701523648842842819786236511014158191972481557268564133118698020
|
3229121027821925474658546299720884076307974399859347218545414952876766506440420157949956032429518323060463976422838392672554885771809257300430168364836443
|
[
[
12.467970129,
0.009520618,
-0.239997103
],
[
0.009520618,
12.467970129,
-0.239997103
],
[
-0.159943575,
-0.159943575,
9.72557963
]
] |
[
[
0.11783,
3.18274,
4.80886
],
[
1.49292,
1.61347,
1.74952
],
[
7.71675,
1.58785,
1.69352
],
[
1.51636,
7.85256,
1.66544
],
[
7.7506,
7.8217,
1.56155
],
[
1.52049,
1.24388,
7.10017
],
[
7.70236,
1.35895,
6.66017
],
[
1.46827,
7.56493,
6.73057
],
[
7.70141,
7.58825,
6.46953
],
[
4.66503,
4.72621,
2.64303
],
[
10.81131,
4.79603,
2.29909
],
[
4.66696,
10.95902,
2.61973
],
[
10.90015,
10.96582,
2.44243
],
[
4.63999,
4.49359,
7.73689
],
[
10.87989,
4.48011,
7.5889
],
[
4.62209,
10.72888,
7.5783
],
[
10.86083,
10.70007,
7.38793
],
[
1.537,
4.7269,
2.0987
],
[
7.7252,
4.7108,
2.02687
],
[
1.53455,
10.96128,
2.20877
],
[
7.77051,
10.96135,
2.05665
],
[
1.51874,
4.49887,
7.47935
],
[
7.71834,
4.47081,
6.99385
],
[
1.48094,
10.65531,
7.23144
],
[
7.73233,
10.71867,
6.92342
],
[
4.62845,
1.59734,
2.2988
],
[
10.86776,
1.59896,
2.03949
],
[
4.64107,
7.84023,
2.15511
],
[
10.87941,
7.87008,
1.8989
],
[
4.62345,
1.35577,
7.38646
],
[
10.84512,
1.37734,
7.12506
],
[
4.61366,
7.58666,
7.08947
],
[
10.82278,
7.57472,
6.915
],
[
1.41675,
1.79149,
3.36139
],
[
7.77885,
1.65575,
3.27905
],
[
1.50069,
7.80566,
3.2527
],
[
7.82701,
7.78451,
3.14771
],
[
1.47051,
1.24089,
8.69131
],
[
7.76971,
1.4055,
8.2461
],
[
1.46627,
7.61025,
8.31907
],
[
7.73767,
7.6083,
8.05636
],
[
4.66808,
4.6916,
1.05409
],
[
10.79567,
4.7423,
0.70846
],
[
4.64076,
10.92906,
1.03212
],
[
10.88598,
10.94798,
0.85426
],
[
4.48224,
4.41528,
6.15892
],
[
11.05364,
4.37212,
5.98075
],
[
4.5294,
10.78228,
5.99414
],
[
10.89926,
10.69657,
5.80011
],
[
1.50584,
5.97934,
1.20807
],
[
7.72109,
5.95502,
1.10479
],
[
1.51415,
12.2002,
1.28132
],
[
7.75396,
12.18578,
1.10285
],
[
1.43875,
5.6347,
6.42035
],
[
7.66651,
5.70786,
6.06399
],
[
1.40998,
11.92002,
6.32142
],
[
7.70308,
11.96869,
5.99838
],
[
1.49721,
3.463,
1.20844
],
[
7.67487,
3.43606,
1.15483
],
[
1.51311,
9.71051,
1.29231
],
[
7.73596,
9.6903,
1.17355
],
[
1.52194,
3.18401,
6.61664
],
[
7.68168,
3.19382,
6.11132
],
[
1.48405,
9.42017,
6.29406
],
[
7.72445,
9.4533,
6.02515
],
[
4.63853,
0.37266,
3.24841
],
[
10.91918,
0.40854,
3.0287
],
[
4.63287,
6.58371,
3.06968
],
[
10.90375,
6.59765,
2.80253
],
[
4.66919,
0.11379,
8.31413
],
[
10.92265,
0.11612,
8.00622
],
[
4.6928,
6.37293,
8.051
],
[
10.84091,
6.35649,
7.87148
],
[
4.66346,
2.88352,
3.16793
],
[
10.94264,
2.89376,
2.93483
],
[
4.67629,
9.09531,
3.06657
],
[
10.90174,
9.09703,
2.84404
],
[
4.63007,
2.63706,
8.25235
],
[
10.86126,
2.61891,
8.0509
],
[
4.62816,
8.86486,
7.96509
],
[
10.81356,
8.84512,
7.79972
],
[
5.85405,
1.55412,
1.34856
],
[
12.08614,
1.5862,
1.08579
],
[
5.87719,
7.82326,
1.21948
],
[
12.11549,
7.86559,
0.97026
],
[
5.80523,
1.35283,
6.38633
],
[
12.10871,
1.45058,
6.18065
],
[
5.818,
7.59284,
6.11047
],
[
12.08371,
7.54946,
6.0047
],
[
0.28399,
4.71293,
3.05581
],
[
6.53457,
4.74636,
3.02011
],
[
0.2925,
10.97102,
3.14099
],
[
6.54198,
10.99149,
3.00531
],
[
0.26249,
4.50803,
8.37957
],
[
6.51709,
4.47447,
7.97722
],
[
0.24046,
10.6326,
8.15641
],
[
6.50984,
10.71155,
7.87349
],
[
2.76405,
4.70171,
3.04389
],
[
9.03028,
4.70678,
2.88046
],
[
2.80511,
10.96319,
3.0949
],
[
9.05437,
10.99142,
2.93107
],
[
2.79263,
4.56479,
8.33378
],
[
9.00353,
4.48572,
7.85386
],
[
2.76367,
10.71079,
8.09372
],
[
9.00686,
10.75665,
7.80773
],
[
3.36241,
1.59023,
1.40875
],
[
9.58026,
1.61533,
1.19988
],
[
3.37942,
7.84835,
1.25473
],
[
9.59671,
7.84946,
1.03258
],
[
3.31156,
1.29701,
6.54538
],
[
9.5976,
1.37449,
6.21163
],
[
3.31179,
7.5123,
6.24487
],
[
9.56764,
7.53756,
6.00532
]
] |
[
true,
true,
true
] |
CaO80P16V16
|
CaO80P16V16
|
A80B16C16D
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.008849557522123894,
0.7079646017699115,
0.1415929203539823,
0.1415929203539823
] |
[
20,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 113
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__VPO__NEBx0__GGA__05_17"
] | null |
data/MD/1421/MD_1040607337993760397811421.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 5 \nSPRING = -5\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "10406073379937603978114214080171658644510110801266951882396554292396898630163354552704443323852508559226232183186155783569575144770873705660185217086585719", "id": "MD_1040607337993760397811421"}
|
PO_1004781027423212232487710
|
10047810274232122324877100422645864030349055638428701393264534304915491986843345667177727514052071870194776012923048257752934180272552659440798971782801114
| 2025-04-16T17:11:10
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.245587
|
[
[
0.199876,
-0.199876,
0.009385
],
[
-0.010096,
-0.019819,
0.002025
],
[
0.00072,
-0.001899,
0.000218
],
[
-0.003761,
0.000579,
0.011995
],
[
-0.005268,
-0.002379,
0.000117
],
[
-0.002182,
0.002182,
-0.010035
],
[
0.005985,
-0.006939,
-0.017191
],
[
0.001899,
-0.00072,
0.000218
],
[
0.002379,
0.005268,
0.000117
],
[
-0.000579,
0.003761,
0.011995
],
[
-0.007606,
0.00024,
0.00374
],
[
0.003841,
-0.003841,
-0.005605
],
[
0.019819,
0.010096,
0.002025
],
[
-0.00024,
0.007606,
0.00374
],
[
0.006939,
-0.005985,
-0.017191
],
[
0.001166,
0.003334,
-0.007276
],
[
-0.003334,
-0.001166,
-0.007276
],
[
-0.011481,
0.011017,
0.005939
],
[
0.008733,
-0.005158,
-0.001883
],
[
0.005158,
-0.008733,
-0.001883
],
[
-0.011017,
0.011481,
0.005939
],
[
-0.004054,
0.004662,
-0.003279
],
[
-0.004662,
0.004054,
-0.003279
],
[
-0.002982,
0.002982,
-0.00099
],
[
0.002151,
0.000677,
0.006758
],
[
0.005986,
-0.001265,
0.000452
],
[
-0.018428,
0.016649,
0.012683
],
[
0.001113,
0.007093,
0.004596
],
[
-0.00218,
0.00218,
-0.006108
],
[
0.001068,
-0.000585,
-0.017673
],
[
0.001265,
-0.005986,
0.000452
],
[
-0.007093,
-0.001113,
0.004596
],
[
-0.000147,
0.000147,
0.005602
],
[
-0.016649,
0.018428,
0.012683
],
[
-0.007416,
0.007803,
-0.003757
],
[
0.0035,
-0.0035,
-0.003529
],
[
-0.000677,
-0.002151,
0.006758
],
[
-0.007803,
0.007416,
-0.003757
],
[
0.000585,
-0.001068,
-0.017673
],
[
-0.052765,
0.052765,
0.020429
],
[
-0.003509,
0.003509,
-0.002374
],
[
0.003201,
-0.008198,
-0.00065
],
[
0.025504,
0.028978,
0.008286
],
[
0.008198,
-0.003201,
-0.00065
],
[
-0.028978,
-0.025504,
0.008286
],
[
-0.004515,
0.004515,
-0.018217
],
[
-0.000893,
0.000893,
0.002077
],
[
-0.006667,
0.006667,
0.002596
],
[
0.005644,
-0.002826,
0.009627
],
[
0.008117,
-0.011734,
0.003248
],
[
-0.000954,
-0.010443,
0.011854
],
[
0.001931,
0.002807,
0.003399
],
[
-0.008073,
0.008073,
-0.010163
],
[
0.002643,
-0.000269,
-0.018661
],
[
0.011734,
-0.008117,
0.003248
],
[
-0.002807,
-0.001931,
0.003399
],
[
-0.000848,
0.000848,
0.00307
],
[
0.010443,
0.000954,
0.011854
],
[
-0.01568,
0.015561,
-0.001858
],
[
0.007527,
-0.007527,
-0.008467
],
[
0.002826,
-0.005644,
0.009627
],
[
-0.015561,
0.01568,
-0.001858
],
[
0.000269,
-0.002643,
-0.018661
],
[
-0.012208,
0.008082,
0.005179
],
[
-0.037775,
0.011519,
0.020646
],
[
0.006098,
-0.003052,
-0.001838
],
[
-0.038457,
-0.03146,
0.018369
],
[
0.030874,
0.037579,
0.001947
],
[
0.006923,
-0.005494,
0.006465
],
[
0.016217,
-0.026713,
0.001541
],
[
-0.008082,
0.012208,
0.005179
],
[
-0.025461,
0.017089,
0.004844
],
[
-0.003281,
0.004933,
-0.008803
],
[
-0.003344,
-0.008504,
-0.02031
],
[
0.005494,
-0.006923,
0.006465
],
[
0.003052,
-0.006098,
-0.001838
],
[
0.005125,
0.002378,
-0.017828
],
[
-0.004933,
0.003281,
-0.008803
],
[
0.009385,
-0.024604,
0.007169
],
[
0.024604,
-0.009385,
0.007169
],
[
-0.011532,
0.003052,
0.004442
],
[
-0.037579,
-0.030874,
0.001947
],
[
0.002129,
0.031849,
-0.015639
],
[
-0.018555,
0.004148,
-0.001087
],
[
0.03146,
0.038457,
0.018369
],
[
-0.003052,
0.011532,
0.004442
],
[
-0.017089,
0.025461,
0.004844
],
[
0.00052,
-0.002828,
-0.00664
],
[
0.026713,
-0.016217,
0.001541
],
[
-0.004148,
0.018555,
-0.001087
],
[
-0.002378,
-0.005125,
-0.017828
],
[
0.008504,
0.003344,
-0.02031
],
[
-0.031849,
-0.002129,
-0.015639
],
[
-0.011519,
0.037775,
0.020646
],
[
0.002828,
-0.00052,
-0.00664
]
] |
[] | null | null | null | null | null | null | 0.282823
| 0.020185
| null |
CO_1230672787206179455865089
|
12306727872061794558650891081902836291432925816705609742436709033361832395102912450808946980791264853876106040830793436733956710843236504235940295480598511
|
1547570319487352150803847746117087238775226064851808987002268651303418272286587120592778068930483177562968442078487781405314419325294913074496070074000538
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
4.01009,
15.85125,
2.74277
],
[
5.19495,
6.47537,
2.57233
],
[
1.395,
5.18946,
2.4298
],
[
6.72121,
2.70668,
2.46707
],
[
10.54205,
1.17752,
2.56803
],
[
13.25136,
6.60998,
2.42611
],
[
9.35499,
5.25849,
2.38442
],
[
14.72822,
2.52093,
2.43797
],
[
2.7384,
9.37563,
2.55985
],
[
1.20924,
13.19647,
2.4589
],
[
6.54042,
10.70568,
2.44906
],
[
10.63704,
9.22429,
2.45464
],
[
13.38596,
14.66639,
2.57233
],
[
9.15566,
13.32092,
2.44906
],
[
14.60285,
10.50635,
2.38442
],
[
0.13489,
0.03401,
-0.01435
],
[
3.93826,
3.83738,
-0.01435
],
[
7.83776,
15.88039,
-0.02578
],
[
12.01506,
3.88182,
0.02655
],
[
0.03411,
7.90262,
0.01838
],
[
3.98094,
12.02357,
-0.02578
],
[
7.91043,
7.97172,
0.04
],
[
11.88962,
11.9509,
0.04
],
[
0.95547,
3.0168,
4.6895
],
[
6.85638,
5.06031,
4.71693
],
[
2.94432,
6.77183,
0.3177
],
[
5.18697,
1.16045,
0.34256
],
[
9.10277,
2.85299,
4.7031
],
[
14.70984,
5.1515,
4.57925
],
[
10.82669,
6.7955,
0.21862
],
[
13.14585,
0.97161,
0.32588
],
[
1.06294,
10.81491,
4.69493
],
[
6.99125,
12.87009,
4.71622
],
[
2.75548,
14.73071,
0.33439
],
[
5.00831,
9.12195,
0.31763
],
[
9.18475,
10.67659,
4.60612
],
[
14.80103,
13.00496,
4.71693
],
[
10.73939,
14.85303,
0.31763
],
[
13.06584,
9.03464,
0.21862
],
[
3.94677,
15.91457,
0.49789
],
[
15.80928,
4.05205,
3.97676
],
[
11.93624,
15.86076,
0.9515
],
[
8.11176,
4.09383,
4.10452
],
[
4.00058,
7.9251,
0.9515
],
[
-0.17791,
11.80592,
4.09635
],
[
11.92027,
7.94106,
0.80766
],
[
8.08454,
11.7768,
3.99871
],
[
0.82872,
3.14354,
1.29827
],
[
6.88567,
5.03549,
1.34386
],
[
2.98995,
6.76675,
3.69399
],
[
5.36585,
1.325,
3.7494
],
[
9.09556,
2.88778,
1.33028
],
[
14.65859,
5.20275,
1.19478
],
[
10.83044,
6.7904,
3.59706
],
[
13.15093,
0.92598,
3.70216
],
[
1.02814,
10.82212,
1.32211
],
[
7.11017,
12.75117,
1.32528
],
[
2.59092,
14.55183,
3.74122
],
[
4.95119,
9.12993,
3.6948
],
[
9.23267,
10.62867,
1.22161
],
[
14.82585,
12.97567,
1.34386
],
[
10.73141,
14.91014,
3.6948
],
[
13.07094,
9.0309,
3.59706
],
[
0.41578,
1.6341,
3.99848
],
[
7.10481,
6.50875,
3.9901
],
[
1.51436,
7.15666,
1.02872
],
[
6.51661,
0.67601,
1.1564
],
[
4.68987,
2.47965,
1.1599
],
[
3.46006,
5.41813,
1.10874
],
[
5.52471,
4.46181,
3.95468
],
[
2.33817,
3.55648,
3.99848
],
[
8.52263,
1.50989,
3.95002
],
[
15.16272,
6.54414,
3.82008
],
[
9.43002,
7.19478,
0.99286
],
[
14.49955,
0.45587,
1.11691
],
[
12.76102,
2.40156,
1.03689
],
[
11.29443,
5.42113,
0.99904
],
[
13.3172,
4.69862,
3.82008
],
[
10.53408,
3.13806,
3.94953
],
[
0.77786,
9.3836,
3.94136
],
[
7.52339,
14.25599,
4.02487
],
[
1.43628,
15.22781,
1.15173
],
[
6.45491,
8.7944,
1.0178
],
[
4.44897,
10.456,
1.11544
],
[
3.23991,
13.40107,
1.14822
],
[
5.60534,
12.33794,
4.02487
],
[
2.40603,
11.39505,
3.94184
],
[
8.73834,
9.28008,
3.84946
],
[
15.39953,
14.33662,
3.95468
],
[
9.40533,
15.41237,
1.11544
],
[
14.44021,
8.56691,
0.99904
],
[
12.66656,
10.43131,
0.99286
],
[
11.06693,
13.40643,
1.0178
],
[
13.35259,
12.75652,
3.9901
],
[
10.58125,
11.12299,
3.84946
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__03_144"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_4932315724344889894011156
|
4932315724344889894011156575322930733347265431220906753256873837419829279208754113580322360883696284686584712338004389904257905517540777364099584776648657
| 2025-04-16T17:11:15
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -635.318766
|
[
[
-0.223798,
0.135198,
0.14829
],
[
-0.023492,
0.001172,
0.007279
],
[
0.008474,
0.001932,
-0.00665
],
[
0.00808,
-0.008172,
-0.002526
],
[
0.002489,
-0.004365,
0.004999
],
[
0.001885,
0.005484,
0.004549
],
[
0.000638,
-0.004124,
-0.004933
],
[
0.010019,
0.014844,
-0.013305
],
[
-0.001393,
0.00374,
-0.003933
],
[
0.003364,
0.003562,
-0.0003
],
[
0.002753,
-0.0063,
-0.005825
],
[
0.010142,
0.007491,
-0.010784
],
[
0.001849,
-0.009766,
0.003624
],
[
-0.001337,
-0.01141,
0.009887
],
[
-0.006706,
-0.011408,
-0.001026
],
[
0.002989,
-0.012967,
0.018048
],
[
0.003807,
0.00527,
-0.007569
],
[
0.007018,
0.013928,
-0.013542
],
[
0.000069,
0.005286,
-0.002773
],
[
0.016199,
0.003751,
-0.01545
],
[
0.002667,
-0.007851,
0.003839
],
[
-0.003282,
0.003068,
-0.009085
],
[
0.004417,
-0.002665,
-0.004743
],
[
-0.00944,
0.011825,
-0.007001
],
[
0.003001,
0.00724,
0.003823
],
[
0.009536,
-0.013155,
0.011168
],
[
-0.002338,
-0.028396,
0.009941
],
[
-0.001972,
-0.001743,
-0.012231
],
[
-0.002025,
-0.001164,
0.003299
],
[
-0.001873,
-0.010413,
0.003653
],
[
-0.001166,
-0.011183,
-0.003663
],
[
0.006037,
-0.011206,
0.017377
],
[
0.008116,
0.012023,
-0.0013
],
[
0.01208,
0.011095,
-0.002672
],
[
0.007022,
-0.006452,
-0.01184
],
[
-0.007508,
-0.009693,
0.008212
],
[
0.010728,
0.001365,
-0.005338
],
[
0.000548,
0.00794,
-0.015908
],
[
0.001305,
-0.002529,
-0.013233
],
[
0.000602,
0.00329,
0.002431
],
[
0.003974,
0.000694,
0.010285
],
[
0.004596,
-0.003172,
0.015987
],
[
0.008057,
-0.012328,
-0.00898
],
[
0.015008,
-0.022744,
-0.014137
],
[
-0.005641,
0.008997,
-0.002486
],
[
0.01232,
-0.010217,
-0.004874
],
[
0.011319,
-0.013239,
-0.010194
],
[
0.012834,
-0.01135,
-0.009878
],
[
-0.005459,
0.014992,
0.010892
],
[
-0.004681,
0.011289,
0.000523
],
[
-0.00276,
0.004249,
-0.01306
],
[
0.009847,
0.013951,
0.001568
],
[
0.003168,
-0.00584,
-0.000448
],
[
-0.001232,
0.004021,
-0.006542
],
[
0.003883,
-0.009599,
-0.005843
],
[
-0.004663,
-0.018391,
-0.016427
],
[
0.009626,
0.002954,
0.006579
],
[
0.007772,
-0.004984,
0.007211
],
[
0.00474,
-0.011147,
-0.012407
],
[
0.006626,
0.01832,
-0.012505
],
[
0.00473,
0.000909,
0.003335
],
[
0.006156,
-0.00381,
0.008066
],
[
0.00056,
-0.004651,
-0.002805
],
[
-0.018443,
-0.002313,
0.021695
],
[
0.003234,
0.005113,
-0.004036
],
[
0.000404,
0.007683,
-0.006741
],
[
0.006977,
-0.01326,
-0.011915
],
[
-0.000943,
0.002312,
-0.00453
],
[
-0.003819,
-0.001371,
0.002256
],
[
-0.002712,
-0.00296,
-0.00118
],
[
0.02763,
-0.022264,
-0.015532
],
[
-0.014171,
0.003985,
0.004327
],
[
-0.006619,
-0.001154,
0.005227
],
[
0.010737,
0.009122,
0.000328
],
[
0.010181,
-0.00116,
-0.003046
],
[
0.002237,
0.004182,
-0.010444
],
[
0.001893,
-0.001411,
0.001998
],
[
0.006376,
-0.004675,
0.003669
],
[
-0.008021,
-0.014465,
-0.011555
],
[
0.009057,
-0.010011,
0.00703
],
[
0.004468,
0.003632,
-0.000875
],
[
0.005376,
0.009765,
-0.004778
],
[
0.005871,
-0.004194,
-0.000545
]
] |
[] | null | null | null | null | null | null | 0.300589
| 0.017034
| null |
CO_3640007611278636089148069
|
3640007611278636089148069505060453255520516875033554595208574586109018999157177837769509095640066706080560544120306836377740441132331180283670958760636723
|
1347334932399375035613969303891768176198590837582004273153436770583038165411086779226956801855966196919282826425241287738735370660053701468406727555026781
|
[
[
19.410377459,
-0.351944042,
0.266787644
],
[
1.935690975,
6.743768831,
-0.047025611
],
[
0.411328026,
-0.057189278,
7.994461467
]
] |
[
[
3.88586,
6.32548,
7.46991
],
[
9.55037,
-0.21758,
8.07175
],
[
17.05831,
6.46174,
0.22789
],
[
2.1451,
6.68385,
3.9488
],
[
5.14525,
-0.09221,
4.02704
],
[
9.95821,
-0.16856,
4.14152
],
[
16.70575,
6.43596,
4.15363
],
[
3.46818,
3.22875,
0.07507
],
[
8.71351,
3.22367,
8.04736
],
[
13.54471,
3.10189,
8.13771
],
[
17.97139,
3.01641,
0.25104
],
[
4.65439,
5.05797,
2.54139
],
[
9.54361,
5.03454,
2.4217
],
[
14.34491,
4.9664,
2.51268
],
[
19.17693,
4.85535,
2.63195
],
[
2.70206,
1.58195,
5.47557
],
[
7.48275,
1.41202,
5.64531
],
[
12.32108,
1.29207,
5.77714
],
[
17.14801,
1.19751,
5.87176
],
[
0.8351,
2.49686,
1.94285
],
[
5.80658,
2.44316,
2.01531
],
[
10.61612,
2.35146,
2.09408
],
[
15.43391,
2.30892,
2.19609
],
[
6.41969,
4.13806,
6.10547
],
[
11.24102,
3.94668,
6.09349
],
[
16.08035,
3.88231,
6.18818
],
[
20.91399,
3.82093,
6.29604
],
[
3.52742,
5.39061,
3.50978
],
[
8.42872,
5.38132,
3.3789
],
[
13.32121,
5.39021,
3.55572
],
[
18.11963,
5.2277,
3.66151
],
[
3.79473,
1.27174,
4.48753
],
[
8.57764,
1.08167,
4.63247
],
[
13.3417,
0.85837,
4.73317
],
[
18.26577,
0.82964,
4.92112
],
[
1.50072,
0.59766,
5.47188
],
[
6.27314,
0.48967,
5.52716
],
[
11.03719,
0.4354,
5.79662
],
[
15.89281,
0.28918,
5.8358
],
[
5.84638,
6.0078,
2.57901
],
[
10.78354,
5.96656,
2.46583
],
[
15.63262,
5.82094,
2.49127
],
[
20.42895,
5.73047,
2.70847
],
[
1.03021,
1.32142,
2.86211
],
[
6.01581,
1.21891,
2.86292
],
[
10.8211,
1.19695,
3.0305
],
[
15.63153,
1.0865,
3.06183
],
[
6.24884,
5.33656,
5.20081
],
[
11.03204,
5.17607,
5.23901
],
[
15.87918,
5.0401,
5.25501
],
[
20.69857,
5.03481,
5.44031
],
[
2.19864,
2.9919,
1.46962
],
[
7.14823,
3.01386,
1.56307
],
[
11.95893,
2.8787,
1.61006
],
[
16.77591,
2.8743,
1.7483
],
[
5.01526,
3.78031,
6.60714
],
[
9.91042,
3.36602,
6.55002
],
[
14.73791,
3.35957,
6.67302
],
[
19.59689,
3.22493,
6.76179
],
[
4.13998,
4.95052,
1.07976
],
[
9.20151,
4.93422,
0.91783
],
[
13.80904,
4.8383,
1.08013
],
[
18.6279,
4.82605,
1.18112
],
[
3.14942,
1.57118,
6.96777
],
[
8.02759,
1.44651,
7.0988
],
[
12.86838,
1.41899,
7.20484
],
[
17.51017,
1.29491,
7.37077
],
[
4.83931,
2.16099,
0.84638
],
[
9.6476,
1.98444,
0.93356
],
[
14.51628,
1.93291,
0.99659
],
[
19.30412,
1.79995,
1.03766
],
[
2.51089,
4.47018,
7.17149
],
[
7.41194,
4.39041,
7.24382
],
[
12.16771,
4.32339,
7.28764
],
[
17.05294,
4.24614,
7.34949
],
[
5.11619,
3.57269,
2.94823
],
[
9.94429,
3.54815,
2.92001
],
[
14.70636,
3.45835,
3.02591
],
[
19.56706,
3.33996,
3.04
],
[
2.20704,
3.05131,
5.09958
],
[
7.00201,
2.90433,
5.25117
],
[
11.96943,
2.7997,
5.25828
],
[
16.76435,
2.68761,
5.36725
]
] |
[
true,
true,
true
] |
Ca3O56P16V8
|
Ca3O56P16V8
|
A56B16C8D3
|
[
"Ca",
"O",
"P",
"V"
] |
[
0.03614457831325301,
0.6746987951807228,
0.1927710843373494,
0.0963855421686747
] |
[
20,
20,
20,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 83
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__CaV2P4O14__NEB__SC411__07_25"
] | null |
data/MD/9055/MD_7401744698927438614739055.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
|
PO_4944365928333381462929077
|
4944365928333381462929077338812947838092715795492311536944833621745631064836938864221198245282366268713468830757118029265919400764464444469393317707655561
| 2025-04-16T21:37:17
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -33.573033
|
[
[
-0.000004,
0.000002,
0.094137
],
[
0.000004,
-0.000002,
0.094137
],
[
0.000001,
-0.000001,
-0.091715
],
[
-0.000001,
0.000001,
-0.091715
],
[
0.000001,
0,
-0.002422
],
[
-0.000001,
0,
-0.002422
]
] |
[
[
0.007321290204661063,
0,
0
],
[
0,
0.007321290204661063,
0
],
[
0,
0,
0.0001622792372729647
]
] | false
| null | null | null | null | null | 0.094137
| 0.062758
| null |
CO_6745858810497204935375048
|
6745858810497204935375048590872443772090941793021755193757441427760673127529743700413942821940934959784415065043190791046923948307580450690915010067604441
|
471033437507856244470840211000953670596879153280858680737734666016593476646794280198245395210007666123992467443205302080478063887504817627723156379468177
|
[
[
3.399209923,
-0.000004918,
0
],
[
-1.69960922,
2.943799687,
0
],
[
0,
0,
8.904632825
]
] |
[
[
-1.69955,
2.94377,
3.94328
],
[
3.39915,
0.00003,
8.3956
],
[
1.69966,
0.98123,
4.81009
],
[
-0.00006,
1.96257,
0.35777
],
[
-1.69956,
2.94377,
2.30669
],
[
3.39916,
0.00002,
6.75901
]
] |
[
true,
true,
true
] |
Co2O2S2
|
CoOS
|
ABC
|
[
"Co",
"O",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
27,
27,
16,
16,
8,
8
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SI_ICSD_cloud__cacoso__gga__x0_28"
] | null |
data/MD/3418/MD_4387372180795232703843418.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 2*3 2*1 2*1 #initial mag. mom. of each atom.\nPREC =accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=41#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 5 0 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 8 8 4 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Co 06Sep2000", "PAW_PBE O 08Apr2002"]}, "hash": "4387372180795232703843418804705664497285310091549671508871893056887680397265186941726950228674624076706915826176181816870683952189321387409507424282225528", "id": "MD_4387372180795232703843418"}
|
PO_4947710192910630109520139
|
4947710192910630109520139733272315295365850136715895850993974519073972622737530914786739027520642144905929825616296686893151105298742973148611802943714353
| 2025-04-16T16:49:41
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.205423
|
[
[
0.082488,
-0.082488,
0.000201
],
[
-0.010584,
-0.021511,
0.002387
],
[
-0.002033,
0.000454,
0.002714
],
[
0.001535,
-0.003916,
0.009719
],
[
-0.011848,
-0.008716,
0.001986
],
[
-0.004147,
0.004147,
-0.006931
],
[
0.003419,
-0.007698,
-0.01764
],
[
-0.000454,
0.002033,
0.002714
],
[
0.008716,
0.011848,
0.001986
],
[
0.003916,
-0.001535,
0.009719
],
[
-0.00665,
0.000979,
0.00458
],
[
0.003122,
-0.003122,
-0.003567
],
[
0.021511,
0.010584,
0.002387
],
[
-0.000979,
0.00665,
0.00458
],
[
0.007698,
-0.003419,
-0.01764
],
[
0.009247,
0.006117,
-0.002797
],
[
-0.006117,
-0.009247,
-0.002797
],
[
-0.014243,
0.001697,
-0.002089
],
[
0.008062,
-0.004201,
-0.001437
],
[
0.004201,
-0.008062,
-0.001437
],
[
-0.001697,
0.014243,
-0.002089
],
[
-0.005368,
0.007918,
-0.000408
],
[
-0.007918,
0.005368,
-0.000408
],
[
-0.006978,
0.006978,
0.008948
],
[
0.010078,
0.004161,
0.01197
],
[
0.004014,
-0.001887,
-0.00043
],
[
-0.00927,
0.002228,
0.018872
],
[
0.002523,
0.007486,
0.002135
],
[
-0.005869,
0.005869,
-0.003439
],
[
-0.008921,
-0.005297,
-0.020301
],
[
0.001887,
-0.004014,
-0.00043
],
[
-0.007486,
-0.002523,
0.002135
],
[
0.005257,
-0.005257,
0.008467
],
[
-0.002228,
0.00927,
0.018872
],
[
0.000768,
0.007731,
0.000473
],
[
0.000673,
-0.000673,
0.005475
],
[
-0.004161,
-0.010078,
0.01197
],
[
-0.007731,
-0.000768,
0.000473
],
[
0.005297,
0.008921,
-0.020301
],
[
-0.020357,
0.020357,
0.005487
],
[
-0.003036,
0.003036,
-0.000808
],
[
0.002845,
-0.005989,
0.001657
],
[
0.027055,
0.026119,
0.009121
],
[
0.005989,
-0.002845,
0.001657
],
[
-0.026119,
-0.027055,
0.009121
],
[
-0.003886,
0.003886,
-0.015992
],
[
-0.00294,
0.00294,
0.003855
],
[
-0.009343,
0.009343,
-0.001627
],
[
0.001904,
-0.004746,
0.005255
],
[
0.009876,
-0.013095,
0.004958
],
[
0.003476,
-0.004548,
-0.005573
],
[
0.000902,
0.000857,
0.005123
],
[
-0.011989,
0.011989,
-0.007675
],
[
0.00273,
0.000989,
-0.012199
],
[
0.013095,
-0.009876,
0.004958
],
[
-0.000857,
-0.000902,
0.005123
],
[
0.003714,
-0.003714,
0.003329
],
[
0.004548,
-0.003476,
-0.005573
],
[
-0.016798,
0.016276,
0.003138
],
[
0.012757,
-0.012757,
-0.009418
],
[
0.004746,
-0.001904,
0.005255
],
[
-0.016276,
0.016798,
0.003138
],
[
-0.000989,
-0.00273,
-0.012199
],
[
-0.01204,
0.004513,
0.003645
],
[
-0.040053,
0.009582,
0.013992
],
[
0.007512,
-0.009883,
-0.001013
],
[
-0.011467,
-0.011829,
0.007118
],
[
0.011174,
0.013717,
0.000431
],
[
0.010388,
-0.006642,
0.00746
],
[
0.013165,
-0.027872,
-0.000198
],
[
-0.004513,
0.01204,
0.003645
],
[
-0.030982,
0.017906,
-0.002319
],
[
-0.005971,
0.009883,
-0.007284
],
[
0.001635,
-0.007245,
-0.019976
],
[
0.006642,
-0.010388,
0.00746
],
[
0.009883,
-0.007512,
-0.001013
],
[
0.003625,
0.002594,
-0.015195
],
[
-0.009883,
0.005971,
-0.007284
],
[
0.008241,
-0.032686,
0.008156
],
[
0.032686,
-0.008241,
0.008156
],
[
0.00184,
-0.000755,
0.006581
],
[
-0.013717,
-0.011174,
0.000431
],
[
-0.004274,
0.025114,
-0.013148
],
[
-0.019055,
0.004738,
0.004971
],
[
0.011829,
0.011467,
0.007118
],
[
0.000755,
-0.00184,
0.006581
],
[
-0.017906,
0.030982,
-0.002319
],
[
0.006469,
-0.010147,
-0.007589
],
[
0.027872,
-0.013165,
-0.000198
],
[
-0.004738,
0.019055,
0.004971
],
[
-0.002594,
-0.003625,
-0.015195
],
[
0.007245,
-0.001635,
-0.019976
],
[
-0.025114,
0.004274,
-0.013148
],
[
-0.009582,
0.040053,
0.013992
],
[
0.010147,
-0.006469,
-0.007589
]
] |
[] | null | null | null | null | null | null | 0.116656
| 0.017042
| null |
CO_1234281270291170548109601
|
1234281270291170548109601287582025767537774146488359487338401867083613805522674299496605321004053865544219998077863649995302305902298762815172479571920258
|
2608000435899174960177762404294938969471871375718914600632034143170448691909908853422883739978052965082272780449496896471251096121166173677341150539594637
|
[
[
15.945412602,
-0.05634337,
0.008171545
],
[
-0.05634337,
15.945412602,
-0.008171545
],
[
0.002509181,
-0.002509181,
4.981633385
]
] |
[
[
3.98228,
15.87906,
2.73625
],
[
5.20788,
6.50342,
2.56798
],
[
1.39226,
5.18859,
2.42427
],
[
6.71628,
2.71103,
2.45377
],
[
10.55466,
1.18692,
2.56756
],
[
13.25849,
6.60285,
2.43553
],
[
9.35374,
5.2609,
2.40934
],
[
14.72909,
2.52367,
2.43244
],
[
2.729,
9.36302,
2.55939
],
[
1.20489,
13.2014,
2.4456
],
[
6.54624,
10.70391,
2.44515
],
[
10.63394,
9.2274,
2.46482
],
[
13.35792,
14.65346,
2.56798
],
[
9.15743,
13.3151,
2.44515
],
[
14.60043,
10.5076,
2.40934
],
[
0.12288,
0.03475,
-0.01568
],
[
3.93751,
3.84939,
-0.01568
],
[
7.84332,
15.87405,
-0.0209
],
[
12.00726,
3.88944,
0.02663
],
[
0.02648,
7.91042,
0.01846
],
[
3.98729,
12.01802,
-0.0209
],
[
7.91826,
7.9634,
0.04335
],
[
11.89793,
11.94307,
0.04335
],
[
0.96291,
3.00936,
4.68328
],
[
6.85357,
5.06175,
4.70714
],
[
2.93426,
6.78083,
0.31465
],
[
5.19007,
1.15875,
0.33338
],
[
9.10033,
2.84777,
4.6998
],
[
14.71823,
5.14311,
4.58594
],
[
10.82843,
6.79532,
0.24033
],
[
13.13685,
0.98167,
0.32282
],
[
1.06816,
10.81735,
4.69163
],
[
6.98653,
12.87481,
4.71105
],
[
2.75717,
14.72761,
0.32521
],
[
5.01647,
9.11353,
0.31828
],
[
9.17951,
10.68183,
4.6139
],
[
14.79958,
13.00777,
4.70714
],
[
10.74781,
14.84487,
0.31828
],
[
13.06601,
9.0329,
0.24033
],
[
3.96197,
15.89937,
0.48878
],
[
15.81525,
4.04608,
3.97519
],
[
11.93044,
15.86915,
0.9502
],
[
8.07827,
4.05888,
4.09573
],
[
3.99219,
7.9309,
0.9502
],
[
-0.14296,
11.83941,
4.08756
],
[
11.92359,
7.93775,
0.82964
],
[
8.08178,
11.77956,
3.99817
],
[
0.83731,
3.13496,
1.29253
],
[
6.88005,
5.04088,
1.33371
],
[
2.97685,
6.78483,
3.69066
],
[
5.36481,
1.3304,
3.74081
],
[
9.09373,
2.88534,
1.32651
],
[
14.67154,
5.18979,
1.20225
],
[
10.83055,
6.78914,
3.61897
],
[
13.13285,
0.93908,
3.69883
],
[
1.03058,
10.82395,
1.31834
],
[
7.10554,
12.75579,
1.32029
],
[
2.58552,
14.55287,
3.73264
],
[
4.96897,
9.11308,
3.69493
],
[
9.22211,
10.63923,
1.23061
],
[
14.82046,
12.98129,
1.33371
],
[
10.74826,
14.89237,
3.69493
],
[
13.07219,
9.03079,
3.61897
],
[
0.42281,
1.6282,
3.98975
],
[
7.1486,
6.49732,
3.96927
],
[
1.50776,
7.16961,
1.03134
],
[
6.5214,
0.68354,
1.14785
],
[
4.68579,
2.47727,
1.1492
],
[
3.44849,
5.42587,
1.10289
],
[
5.50684,
4.49788,
3.94697
],
[
2.34406,
3.54946,
3.98975
],
[
8.5551,
1.48914,
3.95118
],
[
15.16883,
6.53685,
3.82813
],
[
9.43323,
7.19958,
1.01546
],
[
14.49181,
0.46744,
1.11106
],
[
12.74807,
2.40817,
1.03951
],
[
11.29552,
5.42026,
1.02
],
[
13.32449,
4.6925,
3.82813
],
[
10.52098,
3.17302,
3.9395
],
[
0.7429,
9.3967,
3.93133
],
[
7.52089,
14.25859,
4.01766
],
[
1.43866,
15.23189,
1.14103
],
[
6.45431,
8.76423,
1.02959
],
[
4.46944,
10.45266,
1.11385
],
[
3.23238,
13.39628,
1.13968
],
[
5.60275,
12.34044,
4.01766
],
[
2.42678,
11.36258,
3.943
],
[
8.73519,
9.28394,
3.85966
],
[
15.36346,
14.3545,
3.94697
],
[
9.40868,
15.39189,
1.11385
],
[
14.44108,
8.56581,
1.02
],
[
12.66176,
10.42811,
1.01546
],
[
11.09711,
13.40703,
1.02959
],
[
13.36401,
12.71274,
3.96927
],
[
10.5774,
11.12614,
3.85966
]
] |
[
true,
true,
true
] |
Ca15Co8O56Si16
|
Ca15Co8O56Si16
|
A56B16C15D8
|
[
"Ca",
"Co",
"O",
"Si"
] |
[
0.15789473684210525,
0.08421052631578947,
0.5894736842105263,
0.16842105263157894
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 4
| 0
|
[
0,
0,
0
] |
[
"ICSD_cloud__melilite__NEB__path1__03_70"
] | null |
data/MD/1705/MD_1175516337263619866131705.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
|
PO_4943250677736694155249781
|
4943250677736694155249781036200241995407105142635194365656006388265853466966376505459982479228030749667946594809713278749354196505011113444028976998379741
| 2025-04-16T21:56:50
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -814.567043
|
[
[
0.004627,
0.003245,
0.003479
],
[
0.001906,
-0.004049,
-0.003009
],
[
0.009618,
-0.015753,
-0.00149
],
[
0.009189,
-0.008951,
-0.002415
],
[
-0.148379,
-0.058738,
-0.003174
],
[
-0.011275,
0.018339,
0.005224
],
[
-0.008254,
0.015433,
0.002017
],
[
-0.003052,
0.001248,
-0.002252
],
[
-0.003259,
0.004979,
0.008311
],
[
-0.001723,
0.001148,
0.006731
],
[
-0.001922,
0.003069,
0.006802
],
[
0.008538,
-0.000002,
-0.002217
],
[
0.003753,
-0.001243,
-0.006516
],
[
0.00472,
-0.004003,
-0.006095
],
[
0.004218,
-0.001742,
-0.006761
],
[
-0.010477,
-0.000516,
0.006191
],
[
-0.007141,
0.010326,
-0.011326
],
[
-0.000864,
-0.002809,
0.002754
],
[
0.000531,
0.001153,
-0.003182
],
[
0.014027,
-0.000331,
0.003635
],
[
0.005518,
-0.000459,
0.003535
],
[
0.003282,
0.000074,
0.007046
],
[
0.004491,
-0.000727,
-0.003408
],
[
-0.000155,
-0.000623,
0.017888
],
[
-0.009497,
0.000015,
0.002072
],
[
-0.00016,
0.000523,
-0.005707
],
[
-0.000145,
0.005571,
-0.005138
],
[
0.011755,
0.000439,
-0.019192
],
[
0.005318,
-0.000319,
0.002522
],
[
0.003077,
-0.002583,
0.007149
],
[
0.002381,
-0.002385,
0.003511
],
[
-0.00023,
0.002721,
0.003651
],
[
-0.004731,
0.00205,
-0.009599
],
[
-0.003374,
-0.00173,
0.013042
],
[
-0.002671,
0.003024,
0.0021
],
[
0.006143,
-0.003104,
0.007656
],
[
0.00524,
-0.000141,
-0.001972
],
[
0.004868,
0.00137,
-0.002612
],
[
0.004293,
0.001421,
-0.008342
],
[
-0.013744,
-0.008686,
0.002136
],
[
-0.000197,
0.002117,
-0.012405
],
[
-0.00261,
0.008432,
0.004452
],
[
0.002744,
0.003481,
-0.001498
],
[
0.002699,
0.008982,
0.002073
],
[
0.004295,
-0.004778,
0.004189
],
[
0.005441,
-0.007681,
-0.004735
],
[
0.004328,
-0.003445,
0.003227
],
[
-0.013527,
0.002057,
0.021346
],
[
-0.006337,
0.012361,
-0.012076
],
[
0.000025,
-0.004494,
-0.003813
],
[
-0.000372,
0.002756,
-0.006632
],
[
0.037879,
0.004453,
-0.008129
],
[
-0.00757,
-0.005353,
-0.00576
],
[
0.000506,
0.002478,
0.006044
],
[
0.004054,
0.000099,
0.003756
],
[
-0.006264,
-0.000031,
0.012691
],
[
-0.014671,
0.004576,
-0.000119
],
[
-0.01083,
-0.000444,
-0.005795
],
[
-0.011731,
-0.003756,
0.000341
],
[
0.008545,
-0.000627,
-0.013267
],
[
0.007567,
0.000431,
-0.000086
],
[
0.007804,
0.000163,
0.004863
],
[
0.009875,
-0.000027,
-0.000432
],
[
0.004152,
0.001842,
0.009972
],
[
-0.000058,
0.004339,
-0.002836
],
[
0.00593,
0.001338,
-0.002541
],
[
0.00678,
0.004094,
-0.001691
],
[
0.006669,
-0.002031,
-0.016277
],
[
-0.000687,
-0.008548,
0.002114
],
[
-0.004221,
-0.001477,
0.005368
],
[
-0.003299,
-0.003109,
0.00309
],
[
0.007796,
0.001189,
-0.000883
],
[
0.008672,
0.006271,
-0.006504
],
[
0.003083,
0.003339,
0.009301
],
[
0.000956,
0.002483,
0.001236
],
[
0.002152,
-0.001764,
0.009659
],
[
0.003341,
-0.001242,
-0.002514
],
[
0.002613,
-0.001958,
-0.001409
],
[
0.001838,
-0.002577,
-0.006185
],
[
-0.006972,
-0.007744,
0.004326
],
[
-0.009939,
0.000581,
-0.007138
],
[
-0.009176,
0.001955,
0.008441
],
[
-0.0091,
0.004408,
-0.001293
],
[
0.011713,
0.002548,
0.004051
],
[
0.008052,
0.00167,
0.000113
],
[
0.010235,
0.001465,
0.001635
],
[
0.008377,
-0.003409,
-0.004133
],
[
-0.011503,
0.009552,
0.003682
],
[
-0.006192,
0.012013,
-0.007346
],
[
-0.003333,
0.009727,
0.009506
],
[
-0.001411,
0.007147,
0.002395
],
[
0.011781,
-0.00868,
0.002725
],
[
0.006518,
0.003681,
-0.005168
],
[
0.007172,
-0.004327,
-0.003338
],
[
0.001318,
-0.005655,
-0.005036
],
[
-0.008767,
-0.004978,
0.002404
],
[
-0.000851,
-0.007048,
-0.000407
],
[
0.002058,
-0.005796,
-0.005798
],
[
0.003619,
-0.007856,
-0.002733
],
[
0.010175,
-0.001647,
-0.017114
],
[
0.007354,
0.002882,
0.010654
],
[
0.000421,
0.00513,
0.006229
],
[
0.002911,
0.005879,
0.00324
],
[
-0.006376,
0.004181,
0.013551
],
[
-0.003934,
0.007789,
-0.003703
],
[
-0.003085,
0.010028,
-0.006106
],
[
-0.002195,
0.012569,
-0.005144
],
[
0.007833,
-0.004493,
-0.016509
],
[
0.011925,
-0.00464,
0.001286
],
[
0.003896,
-0.007326,
0.006349
],
[
0.005952,
-0.005863,
0.002865
],
[
-0.000667,
-0.00428,
0.004438
],
[
0.0011,
-0.003224,
-0.003249
],
[
-0.002294,
-0.006188,
0.007807
],
[
-0.002323,
-0.004577,
-0.001688
],
[
0.003316,
-0.003007,
0.003639
],
[
0.000561,
0.003683,
-0.001124
],
|