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_1133849640563583634473520 | 11338496405635836344735208145409822419704901348475718824047067650308722627939999781266005771541386550049249640474737719136836432690052468682716624678033368 | 2025-04-16T16:05:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.824579 | [
[
0.266595,
4.964562,
-0.562343
],
[
0.897943,
3.241748,
-0.723069
],
[
-1.325641,
2.103129,
-4.37207
],
[
-1.062516,
-1.168204,
-2.57997
],
[
-5.423806,
-1.490508,
-0.868022
],
[
0.67615,
-1.55268,
3.594121
],
[
1.7... | [] | null | null | null | null | null | null | 7.802727 | 2.864449 | null | CO_8461140134374419743906872 | 8461140134374419743906872511393912618117990333324621653734514918974769691673689976759655386258102075333348914847974729356645881094866600295275592530711938 | 12255228416233305741664823586491703181733844216277474664188453714981699402085134275497276216540082834663481528066300693629593947748065411325085903320816776 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75074,
3.08497,
-0.2754
],
[
0.14516,
7.44758,
1.45703
],
[
3.68676,
4.04201,
3.01041
],
[
4.45022,
5.37995,
0.41857
],
[
-0.26722,
8.95841,
9.04009
],
[
9.60418,
8.57893,
5.70144
],
[
8.63831,
5.33063,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7738"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1133803856452563227027461 | 11338038564525632270274614876134632394784472282166660922684495690270240301360200831620577085348518596631737672967293466491764255051080871876630683549624969 | 2025-04-16T18:31:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.003294 | [
[
-1.17508,
-2.275992,
1.100919
],
[
-3.799271,
-2.924838,
-3.114336
],
[
-1.154783,
-0.42366,
0.053826
],
[
0.54002,
4.074513,
-0.641471
],
[
2.308686,
-2.312409,
-0.086473
],
[
-0.801345,
-2.038967,
1.581149
],
[
2... | [] | null | null | null | null | null | null | 5.717362 | 3.003747 | null | CO_1282573402030113915318312 | 12825734020301139153183124879910375920371507233383458413866057133163903861759112367104364112788076515388461958041331176011982604429495624711371638948826582 | 8908773674552244378437010533358004231556830304540265719288836836441760414769380228749810402490440442783792225902840303792879284593774647816060636460670636 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69301,
2.92067,
8.91553
],
[
0.56751,
8.08129,
0.20577
],
[
4.14186,
4.18745,
2.63772
],
[
4.92564,
5.51213,
-0.21136
],
[
0.06327,
0.17037,
8.71919
],
[
0.2353,
9.14004,
5.31512
],
[
8.37008,
5.21968,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9206"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1133727277899316524867732 | 11337272778993165248677321912353217939847336571792793306362176928444141374591618107950467500548974399696391079806605147238170788847584090584031784820358661 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.936241 | [
[
-3.882913,
0.966135,
-0.747329
],
[
1.697383,
2.313971,
-3.381306
],
[
-3.946186,
1.983885,
2.383718
],
[
-0.041581,
-0.315852,
-6.388012
],
[
0.470679,
-0.579734,
1.117382
],
[
-1.575282,
-0.654612,
-2.358044
],
[
... | [] | null | null | null | null | null | null | 6.395951 | 2.886953 | null | CO_1002769217314090253067873 | 10027692173140902530678739300924379262146852418930635945894682639649707541479176450686002783380522005480132039822921994327247855577780949730827442046638574 | 1615592776038618628096827887008224059512904762294064105190737588588890942449073379449019720820994018783452366845662431747065793586561328071497692334876536 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13237,
3.52035,
-0.29584
],
[
0.29068,
7.38009,
0.90025
],
[
4.0209,
4.1696,
2.66574
],
[
4.91845,
5.69929,
0.29132
],
[
-0.34327,
-0.41724,
9.59393
],
[
0.13591,
8.93647,
6.21332
],
[
8.40302,
4.82439,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6632"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134359653873051711308749 | 11343596538730517113087497227242970999086129062312699892309503278590648864702291739220736101618465468260631879956579909374082518689419113357158590429700798 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.572501 | [
[
-0.472568,
5.056218,
-4.079726
],
[
-0.49005,
2.084798,
3.625109
],
[
-0.815652,
-2.962412,
0.455163
],
[
1.647335,
-1.02275,
4.338417
],
[
-1.579459,
-0.446895,
-2.781069
],
[
2.767724,
-0.058176,
1.488741
],
[
-2... | [] | null | null | null | null | null | null | 8.2122 | 3.035898 | null | CO_1113182705591791465785692 | 11131827055917914657856922499400521975615592625377762173512411946895179914093333065656337800274901463752768031150906861932632912618605473966154265342538250 | 7740191951879150743035297733187726799920432819970576082700718054224986912888471747969567845381375254385079889424925337748227245842981531420485563261601704 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97493,
2.76643,
-0.11587
],
[
0.48033,
7.15467,
1.03429
],
[
4.02818,
3.96047,
2.9899
],
[
4.7754,
5.16408,
0.40289
],
[
0.08709,
8.93549,
9.11611
],
[
0.07393,
8.36472,
6.14891
],
[
9.0505,
5.00704,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4779"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134350458960427912084610 | 11343504589604279120846103683540794746761099314234988125257021249371701375106287969905141049801010375581362933238916548120777383178716651951914226175159446 | 2025-04-16T16:57:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.656721 | [
[
0.52009,
1.978156,
0.194848
],
[
1.939189,
0.962859,
1.10837
],
[
2.01956,
-0.20633,
1.267992
],
[
0.763072,
-2.382965,
0.090292
],
[
4.727119,
-1.714044,
0.199407
],
[
-2.517212,
-1.68624,
1.950507
],
[
-3.414704,... | [] | null | null | null | null | null | null | 8.441549 | 3.00189 | null | CO_8279731041235155661751807 | 8279731041235155661751807727734427966260975757978546195605985417864841573817954246393729591779627535548670691732635636300827865055862082288190427702758850 | 6567285184993041621788630488526688686492919378706287227414342117515111963180747004745788215450735182370339706075258708709470476520439595997560293040972210 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.35889,
2.92099,
-0.36053
],
[
0.70566,
7.12134,
1.07242
],
[
4.08626,
3.73581,
2.72789
],
[
5.09385,
5.18358,
0.20875
],
[
-0.07186,
8.89222,
9.00522
],
[
0.13821,
8.73496,
5.97928
],
[
8.80591,
4.82356,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4820"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134100017982678761895976 | 11341000179826787618959761551735273158009472169166725445258824497554877618247576031117409884939587052833645183432036112265814684651040728512544694578211363 | 2025-04-16T16:54:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.535075 | [
[
4.892897,
-1.386395,
-2.079398
],
[
-2.184751,
-0.268329,
-1.531537
],
[
-1.365692,
1.523088,
-0.472917
],
[
-4.24427,
-1.137014,
0.551396
],
[
-1.268766,
0.940041,
-0.493594
],
[
1.779318,
-2.244532,
2.933303
],
[
... | [] | null | null | null | null | null | null | 7.877133 | 2.864393 | null | CO_1159640259471819431221565 | 11596402594718194312215656634221199873524257743469544003528739553579579263664450178006056870536293740058564153938607651915267928865255885714332348415003366 | 9383555026253168313376337988796714925202295530241242301442341321756283107150532024267024603507984204515018735149974998499205231897212031841359885037520854 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15111,
4.01745,
-0.0221
],
[
0.91439,
7.80427,
1.40909
],
[
4.12377,
4.3245,
3.01952
],
[
5.14305,
6.20236,
0.59919
],
[
0.34191,
-0.40137,
9.58981
],
[
0.24246,
8.92497,
6.19225
],
[
8.92918,
5.3603,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9090"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134129968436209321996857 | 11341299684362093219968572666243881850522315067477312203641085007599380736046041029446105418017150482867230579387285284905901604471880626685172260243725803 | 2025-04-16T20:28:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.426572 | [
[
1.417684,
-2.451986,
1.189541
],
[
0.046319,
0.383454,
1.528675
],
[
0.667849,
2.847188,
-2.118179
],
[
-4.243257,
-0.542719,
0.050364
],
[
1.263122,
2.271814,
0.039182
],
[
-1.572374,
-2.111415,
-4.584336
],
[
-2.... | [] | null | null | null | null | null | null | 6.732571 | 2.905509 | null | CO_8908059664361967339289887 | 8908059664361967339289887886970467474623277785319393205813199704788682552955318093385236641610155249810731695204070405896076963589156324120160371793101774 | 12234174980117419991764626800678994971440590431627431698568547569460303225726541394072930162616902273725915961209302740516735881645786097820362286693153752 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.42737,
2.85862,
9.1898
],
[
1.59066,
7.56459,
0.19014
],
[
4.7331,
4.09989,
2.56047
],
[
5.96946,
5.61037,
0.01882
],
[
0.75465,
9.17061,
7.97662
],
[
0.46711,
9.13278,
5.27719
],
[
9.45607,
5.1431,
8.676... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_681"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134135002759285313775287 | 11341350027592853137752872949187760861700311706874358820623750734047068216962074402785647244988037299595117697452009871776698789105051791458535336761956252 | 2025-04-16T16:33:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.642735 | [
[
3.048266,
1.107941,
0.255998
],
[
-3.288787,
-5.132358,
1.436781
],
[
-1.764469,
-1.114979,
1.57785
],
[
-3.27461,
3.384195,
0.381225
],
[
0.787689,
4.485691,
7.531429
],
[
0.57024,
3.159531,
-5.95926
],
[
3.930153... | [] | null | null | null | null | null | null | 8.801381 | 2.95367 | null | CO_8752769869773680411226601 | 8752769869773680411226601572887896879617359160012282785093084023943406370989394819748929726138086794892657686243867811124106652318722043791080731319698447 | 3636753259583620002482778631532342538157832125947268885741781978885682537373942515245457657549062207507482056690106837493080308060002909065634003900605811 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43115,
3.14734,
9.41613
],
[
1.58407,
7.69952,
0.62439
],
[
4.75934,
4.21942,
2.76536
],
[
5.89291,
5.89331,
0.47057
],
[
0.52966,
9.17042,
8.55472
],
[
0.40656,
8.47694,
5.85574
],
[
9.44903,
5.12417,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6880"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134093009288400171467953 | 11340930092884001714679530821343529645602270734753130246450851578080852316849449428711000995615025772937389128832824716882110149704156060001364777076504987 | 2025-04-16T20:09:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.684316 | [
[
-1.350358,
0.777085,
3.413193
],
[
2.275357,
-3.362073,
-0.965631
],
[
-1.703466,
1.831907,
2.973291
],
[
-6.104302,
0.853676,
2.579592
],
[
-0.9711,
3.990425,
-1.932256
],
[
3.725801,
0.711653,
0.090056
],
[
0.957... | [] | null | null | null | null | null | null | 7.651744 | 3.223988 | null | CO_1113563294324665719979643 | 11135632943246657199796437045848072535468613750156689920485155768871680237794591200481817139087393872822555010276816475463535392587848100291746862535022675 | 2041340666219514415648795375933224473563286258808346042863907551767616041942061211006585049715122982031503589935332780168037726190340873724047812926179773 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01005,
2.39156,
9.29124
],
[
0.5908,
7.4659,
0.56477
],
[
4.33375,
3.72298,
2.58805
],
[
5.38978,
5.12733,
-0.08827
],
[
0.06652,
9.04975,
8.44132
],
[
9.5604,
8.69461,
5.18541
],
[
8.80222,
4.53251,
9.27... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8491"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134274323325517968760204 | 11342743233255179687602047914992584728097377984690807446726118058080456731665905678919779949178172457017217251187167694850307575459761723638120313903408735 | 2025-04-16T16:41:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.536382 | [
[
-0.265722,
-3.505075,
3.945883
],
[
2.122072,
2.690669,
1.781232
],
[
3.932614,
1.223474,
1.858274
],
[
0.108041,
4.184881,
-0.464494
],
[
1.021433,
0.397324,
0.040146
],
[
1.887483,
-3.945862,
1.164897
],
[
3.6018... | [] | null | null | null | null | null | null | 5.439392 | 2.781261 | null | CO_8667543707460241231900175 | 8667543707460241231900175980331103452160221567271650144450532898353421301340874139325270760381588134164698235809026052908560144633492591337199471959729631 | 4338214089062884455905760233719423283717476066272401028736480381716199805638457839398810489724271538900925586352920157507803540145005595418020873179717161 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78372,
3.06881,
9.08929
],
[
0.55731,
7.89382,
0.26578
],
[
4.16585,
3.98493,
2.42875
],
[
4.95588,
5.42979,
-0.13553
],
[
0.0451,
0.05692,
8.86313
],
[
0.09423,
9.18603,
5.36466
],
[
8.43166,
5.42671,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9186"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1133949633730982795652811 | 11339496337309827956528115198354122025430036148662036136191714880600465754579635714356317547208961321841460995394975500103573046984593983142071442223511825 | 2025-04-16T20:38:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.380379 | [
[
-1.368806,
-0.810087,
1.470522
],
[
2.651703,
5.051741,
-0.835736
],
[
1.096897,
-4.131284,
1.837275
],
[
-2.348576,
-2.402461,
-0.556049
],
[
0.582831,
2.311742,
-1.807416
],
[
-1.905876,
0.926918,
-1.513588
],
[
... | [] | null | null | null | null | null | null | 8.572406 | 3.17859 | null | CO_3296848039338962465221741 | 3296848039338962465221741192025836701486248448031656007609219887881763991118955338307373528098464355720475126065008214901994343639364857189827316508043674 | 1316431980452588241786460495918288855363038109259098491393114524261170227576232646820531791267793536036328203491051970420803715678971572914075441295776951 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08834,
3.26752,
9.29101
],
[
0.71262,
8.03337,
0.75799
],
[
4.12371,
4.33372,
2.58632
],
[
5.34217,
5.91546,
0.29233
],
[
0.28637,
-0.15658,
9.03003
],
[
-0.10318,
9.18867,
5.59217
],
[
8.94016,
5.38634,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5116"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1133905201961245787995261 | 11339052019612457879952618016321107609443460522159516069807725181098096201990799319073409133888999681934036765365224552005352585743784630491355643562501999 | 2025-04-16T19:57:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.191401 | [
[
-0.513189,
0.00441,
-0.706732
],
[
-0.527543,
-0.411399,
-0.651512
],
[
-1.381664,
-1.337277,
-0.004329
],
[
3.018722,
-1.374487,
-2.139309
],
[
0.257604,
0.166201,
0.07879
],
[
0.952844,
-2.580285,
0.881064
],
[
0... | [] | null | null | null | null | null | null | 6.905355 | 2.744046 | null | CO_3865515145435487305941210 | 3865515145435487305941210543439523920935977229702723573991249056488436620499823285750577717000808827528278388980806572167918247786243635143757800569078211 | 499719729374295862411929154638221887690491529548440965125785590461535181926465389558302760743967029194513556834067608470603439524861735666285858776638402 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28806,
3.54334,
-0.16855
],
[
0.60961,
8.16336,
0.75986
],
[
3.95269,
4.44871,
2.98266
],
[
4.87002,
5.81043,
0.46115
],
[
-0.1391,
0.31786,
9.50489
],
[
0.08234,
-0.25276,
6.42318
],
[
8.42068,
5.39321,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7619"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1133923543737776977579183 | 11339235437377769775791837369779511821225604187418807888849701585987026702444979566651915538613236953491123945793166801863791222363421308545010611266740347 | 2025-04-16T18:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.280641 | [
[
-0.526069,
1.770666,
-2.278946
],
[
-2.842378,
-0.595106,
-0.632486
],
[
0.483456,
-0.727024,
3.453535
],
[
3.532539,
-0.459047,
0.11476
],
[
3.670129,
-0.473905,
-4.553419
],
[
-2.922515,
2.20648,
-1.274745
],
[
1... | [] | null | null | null | null | null | null | 8.590357 | 3.199105 | null | CO_8266869308402787028216024 | 8266869308402787028216024563125433443834411127307380135499732759005846205444095092349892093952316521192510496914898481824854900406996976848068232056395263 | 7693254904067513395296506261933528136356869503266955833165363907819635050590106067477872333568363513668581842454901023817846293265496025515898674878714985 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37945,
3.07508,
9.40773
],
[
1.05481,
7.73479,
-0.04905
],
[
4.51073,
4.19646,
2.48092
],
[
5.37631,
5.6925,
-0.15996
],
[
0.20231,
-0.06617,
8.5893
],
[
0.35431,
8.90783,
5.09836
],
[
8.80218,
5.50802,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4399"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134560210253762902069266 | 11345602102537629020692667804896797366647312074430944977685245335393112310030289893712332682145980410315545886936376528891326781842405514234113681912213516 | 2025-04-16T17:11:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.87105 | [
[
1.651678,
-1.504287,
-2.271818
],
[
-1.485345,
1.618054,
2.242333
],
[
8.024571,
1.832867,
-5.309975
],
[
3.631763,
0.91807,
0.877054
],
[
-0.937902,
-1.01152,
-3.302078
],
[
0.039802,
-1.304089,
2.901598
],
[
0.03... | [] | null | null | null | null | null | null | 9.795355 | 2.948411 | null | CO_1313506976496706699369323 | 13135069764967066993693239394092442365952400433008688771067761783265928876067049185007375860828396442785869657304973069469514547785042078300931576307455341 | 11862876851678786198724521818986624254645794088496367742216792000607958569992261410298265049789193607215624104152333933340388815519884099346568511915121270 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85422,
3.02412,
-0.10681
],
[
0.65039,
7.23143,
1.20955
],
[
3.89674,
3.84814,
3.01505
],
[
4.56823,
5.17025,
0.42625
],
[
-0.17902,
8.95155,
9.11084
],
[
0.08951,
8.43695,
6.22856
],
[
8.84168,
5.07631,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4758"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134500313543140153047205 | 11345003135431401530472058112581256703211578116643225691206138460320444742722941514482178324669010062219257645340308770374862391549558378026903905124611251 | 2025-04-16T18:26:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.139662 | [
[
0.171048,
-8.663797,
-0.886928
],
[
1.872289,
1.336259,
-4.927505
],
[
-3.609268,
1.481584,
0.195034
],
[
2.995148,
0.700417,
2.174401
],
[
0.905705,
-0.143156,
4.974521
],
[
-0.829941,
1.303691,
2.195083
],
[
2.46... | [] | null | null | null | null | null | null | 8.878174 | 3.454756 | null | CO_4616505512206348094910412 | 4616505512206348094910412155653285350836408258595939225377330034310882068264755672412490004417543482255179796515168976879200341044581099502884462295726346 | 10682433684765395285609831201863668969389798611979810324980643397484373160331017755516868762312180169955208920772623905679805483456160067061487788175369499 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12194,
3.44853,
-0.10137
],
[
0.77212,
7.61139,
1.1532
],
[
4.06305,
4.01325,
2.81237
],
[
4.84024,
5.53011,
0.31886
],
[
0.26419,
-0.27155,
9.6809
],
[
-0.08161,
8.99922,
6.20413
],
[
8.73589,
5.72101,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7201"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134557622449277044809432 | 11345576224492770448094326319196058285783641234289813532676372454652471401980870754806565181897685212142152973241803534284010360408498565507228462847790174 | 2025-04-16T21:43:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.633118 | [
[
0.521117,
4.756749,
0.684966
],
[
6.92389,
-1.926289,
-2.80336
],
[
-0.541921,
1.351525,
0.20571
],
[
-0.620356,
0.341801,
-3.739013
],
[
1.825844,
-1.773692,
-1.42017
],
[
2.799104,
-0.701938,
3.535523
],
[
-3.646... | [] | null | null | null | null | null | null | 7.714251 | 3.135306 | null | CO_1175748094640988799752222 | 11757480946409887997522228513671144851482129709149196727777090575609805798120836393528725823655158251019170979027727438168722221189986355428513189719820063 | 7060519316823819778158392123378971866810017144684030680046396118568914863104554024839088540853263728292954549852619330789655573572264905746590327418598067 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.80788,
3.99865,
-0.33547
],
[
1.27216,
7.96254,
0.39836
],
[
4.37434,
4.64905,
2.62531
],
[
5.51608,
6.33757,
0.16506
],
[
0.4778,
-0.18151,
8.98659
],
[
0.07412,
9.27497,
5.48913
],
[
9.40505,
5.60809,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9798"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134782316524165741871138 | 11347823165241657418711387202521478262317723488293627614039271053742555543772512805226635231706450073914675562310895729573319284203123029059665138441132550 | 2025-04-16T18:26:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.778497 | [
[
-1.345142,
0.335297,
-1.132608
],
[
-0.916449,
-0.755653,
-2.177318
],
[
1.124234,
-3.461787,
1.864784
],
[
2.029926,
0.881449,
-2.581521
],
[
0.744233,
-1.328848,
-0.507593
],
[
2.76302,
-1.519815,
-1.303927
],
[
... | [] | null | null | null | null | null | null | 5.701027 | 2.474054 | null | CO_3283341391592078005114325 | 3283341391592078005114325588236383352236162108755646296147278678185424890815488469083844100098317221223620264337099752931666640738716013153759727029852084 | 1709164896803197821046557544444421739280556072078105730885429847473452364677692780300169176843957997598134860541624816374161375979844271103664111921003954 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69851,
2.33054,
9.45881
],
[
0.6304,
7.12993,
1.02106
],
[
3.89289,
3.83331,
2.74829
],
[
4.98948,
4.99829,
0.25165
],
[
0.0379,
8.98329,
9.06522
],
[
-0.1222,
9.07398,
6.15321
],
[
8.87616,
5.10413,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8989"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134775866506497651290732 | 11347758665064976512907329175784079379914610230639042709676563619550949338655689093970413337537587676308388885104343923172513200381840084634190554092155626 | 2025-04-16T20:18:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.308747 | [
[
-2.378137,
0.559268,
0.218591
],
[
1.926578,
4.380626,
-0.676162
],
[
4.875994,
-1.076039,
-3.857691
],
[
1.647814,
-1.459486,
1.892445
],
[
-5.580559,
0.24808,
0.421836
],
[
-1.658436,
2.390463,
2.080809
],
[
2.88... | [] | null | null | null | null | null | null | 7.187405 | 3.057696 | null | CO_8060312853032206588826024 | 8060312853032206588826024414243065532918356642076002413207882114244166537767333001237857935475851262468822920558296628284586756235739640758125695212058829 | 10181337263051476542698650590525265290599579849517019176316921757792490440279050439818703389039850561542712281125447752741426461480071872114840189934763012 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05163,
2.64937,
9.43019
],
[
0.96326,
7.27358,
0.84991
],
[
4.20134,
3.9221,
2.70538
],
[
5.205,
5.36033,
0.08054
],
[
0.32448,
9.05467,
8.71673
],
[
0.43896,
8.53203,
5.86959
],
[
8.77818,
4.84586,
9.219... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4264"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5864491261498418457886117 | 5864491261498418457886117238120188530018495092152209178673036119519478541825145662403019746647099326420207319467209219345842287744649340944708774330954546 | 2025-04-16T20:41:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.921559 | [
[
-1.735789,
-1.386028,
-1.40835
],
[
0.046709,
-1.227839,
2.184084
],
[
-1.378511,
-1.549957,
3.06146
],
[
-2.542982,
6.660042,
-0.819
],
[
1.165772,
-4.846253,
-1.249983
],
[
1.506392,
-0.241048,
-0.353543
],
[
1.9... | [] | null | null | null | null | null | null | 7.17591 | 2.917253 | null | CO_2999757011513963688487547 | 299975701151396368848754767348858818571479403793611222418963771237647688551339191084579436622517189292074670106754380599577084395428869451797271532842408 | 1679959753362073084379081889919048380005531207815832939454186914344557138151409437347630263548112425566958972460997851811436356060130332883818636688074501 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.56435,
2.98875,
9.31193
],
[
1.67027,
7.52448,
0.65178
],
[
4.73156,
4.35539,
2.47529
],
[
5.95752,
5.74755,
0.12429
],
[
0.88903,
-0.3998,
8.93788
],
[
0.65271,
8.55838,
5.65551
],
[
9.53017,
4.99941,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6852"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5864111410224245521971504 | 5864111410224245521971504372951888237975555518756206712191819393656110706147278499481223151533334162567585446257055010745135813006984957966896903524584889 | 2025-04-16T15:44:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.706475 | [
[
4.633248,
-0.395863,
-0.109008
],
[
4.173453,
1.93977,
-1.839629
],
[
-4.538613,
1.009506,
-0.510024
],
[
-0.443466,
6.132461,
0.960182
],
[
0.56195,
-0.060533,
3.294022
],
[
0.909542,
-2.244893,
-4.284564
],
[
1.8... | [] | null | null | null | null | null | null | 6.222997 | 3.068435 | null | CO_6909574334158784951111248 | 6909574334158784951111248993695281821380982463748925229318942639846904982918072012647663291395347711134066393330328325219791231171761510092935944254428000 | 6235727477686896855361542681451230541442812774000844049107353093184567864052865279881168665769924373641105373408329757573181955575447458944840805003124889 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.6363,
3.41763,
-0.39562
],
[
0.31973,
7.56623,
1.09937
],
[
4.09333,
4.34618,
2.86052
],
[
4.63542,
5.55251,
0.16446
],
[
-0.05275,
-0.31893,
9.39882
],
[
-0.07605,
9.02496,
6.08802
],
[
8.72687,
5.58681,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3002"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5864124598311990700291831 | 5864124598311990700291831682975665519288770968601334434659084427116087824935387936189011002310748019722865580772802973562852440176681564328452008496633798 | 2025-04-16T16:29:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.987871 | [
[
-2.881532,
-2.029548,
3.18887
],
[
-3.553684,
-0.722536,
1.48776
],
[
-2.667748,
-2.812154,
-2.066673
],
[
0.985223,
-1.019587,
0.964559
],
[
-2.528272,
-0.043793,
-0.87616
],
[
-0.354657,
-2.539641,
4.360708
],
[
... | [] | null | null | null | null | null | null | 7.07157 | 2.882617 | null | CO_6742707135093420827415635 | 6742707135093420827415635245010657802021742006913658774421293330843392092669864896834539885785919745200754956316980825185931638488924367486094578105391391 | 197691094211955898928013739499497461545241878547851948966819112426747501571630105313602878188541333708977031267371666053223589325110368065579308674267336 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43365,
3.7755,
-0.16157
],
[
0.72985,
8.15258,
0.73963
],
[
4.07036,
4.70644,
3.06243
],
[
5.08227,
5.79171,
0.52143
],
[
0.32382,
0.26786,
9.20642
],
[
0.1858,
-0.29178,
6.26826
],
[
8.91957,
6.01154,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7597"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5863262560328579264839413 | 5863262560328579264839413650343278144433878197594623401503356356206987690842020883306779308714892423547772757553334318878534948740685455580973593173025069 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.200824 | [
[
5.580064,
-2.632694,
-3.411204
],
[
0.733187,
-0.928744,
2.05797
],
[
0.519868,
-2.264701,
6.484617
],
[
1.959131,
-1.111609,
-6.691277
],
[
-2.670997,
0.354993,
-0.51965
],
[
1.067955,
-0.697625,
0.752999
],
[
-2.... | [] | null | null | null | null | null | null | 7.940679 | 2.86263 | null | CO_5111815658459179383805047 | 5111815658459179383805047301345056771194037804206432666074575626334742903967966967300865143757422943062443075116971090288332558104880196720470989826711408 | 8493835958601190471253399530450681321961111195173905235862039105777953816525228862139365652102414657119484563210425699073743108947599353898097076263341350 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38828,
3.30104,
9.2003
],
[
0.95439,
8.23559,
0.49174
],
[
4.29187,
4.16526,
2.38707
],
[
5.26397,
5.96204,
0.30447
],
[
0.15264,
-0.06341,
8.90883
],
[
0.3211,
9.26725,
5.61597
],
[
9.09377,
5.58402,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6156"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5863466471649305832479440 | 5863466471649305832479440983694404717972887167827482588153420398236031441497791306611431477053781416398519159787346811011354694200128294662298253221202111 | 2025-04-16T17:44:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.729004 | [
[
2.293373,
1.605145,
2.135549
],
[
2.697485,
-0.213072,
1.434094
],
[
-0.35678,
-2.57683,
1.508586
],
[
-3.685162,
3.072516,
1.290527
],
[
-1.562784,
-0.642602,
0.836564
],
[
-1.068273,
-0.403172,
2.177774
],
[
-1.5... | [] | null | null | null | null | null | null | 6.546407 | 2.846742 | null | CO_1678001840113086695770492 | 1678001840113086695770492002287860187900030889774028893818871851551036408079591908091985226019420106713191524253408034393373608796149408170650143378278902 | 4033302676733702957573120308825815674807824201689324789125335904185636546926597604564699550498690618818299616859872885514519780186690387143117270894812229 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05744,
2.94157,
-0.25302
],
[
0.42777,
7.18428,
1.34321
],
[
3.98516,
4.02457,
2.97316
],
[
4.80549,
5.10894,
0.25511
],
[
9.31989,
8.83274,
8.86354
],
[
9.66553,
8.64393,
6.10974
],
[
8.87736,
5.14861,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4694"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5862496514799663742556953 | 5862496514799663742556953802765330044987913567882752990861685403723044200215095058576753371347374080908839926564565968251457211512346772461793037589718406 | 2025-04-16T17:47:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.46647 | [
[
4.338752,
2.413425,
-3.542828
],
[
2.450624,
3.038909,
4.102562
],
[
1.548999,
0.403591,
-2.72401
],
[
2.073328,
-0.994519,
6.928272
],
[
-2.37642,
2.308312,
-1.631026
],
[
-2.45787,
2.551981,
-0.625607
],
[
0.5780... | [] | null | null | null | null | null | null | 7.45985 | 2.951536 | null | CO_1112210841931910367127528 | 1112210841931910367127528229526221876523725264933423079673552789495161919405769149000426593989786009115912649861109131342255556766934723780107393217619262 | 12068249140326656407354813545132285302651643724634333036385525968725987438532436083213179166290435306003815405341769167504025046559210528284355991340896730 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8484,
2.61349,
-0.12429
],
[
0.49321,
6.96725,
0.79011
],
[
3.85581,
3.63438,
2.86317
],
[
4.66662,
5.08249,
0.18112
],
[
0.09603,
8.83645,
8.9286
],
[
0.06761,
8.52768,
5.98516
],
[
8.83457,
4.9387,
-0.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8957"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5862258442649357728983863 | 586225844264935772898386323905080864460195104181341306000072359605881250802923096223520307797569260677123696555614193154125658820037470609073324064826831 | 2025-04-16T20:50:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.675058 | [
[
2.276701,
-4.261967,
-0.757852
],
[
1.188798,
2.678151,
-1.190421
],
[
3.475492,
0.011525,
-0.359835
],
[
2.895802,
0.004794,
3.170773
],
[
-1.106474,
-3.055274,
1.86598
],
[
-0.528113,
0.670843,
-1.622367
],
[
-0.... | [] | null | null | null | null | null | null | 6.632917 | 2.5769 | null | CO_1086927049597572766834720 | 10869270495975727668347201884055225438262291287825418573337364091671009475792998134372923829981880111089949814037335541711868254626973742657240015418914826 | 1577743951011353499784473722250742425331717631991820475056340759221537443903904436580231011788841289676427273191063663411370873005197815695356871559304602 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97885,
3.52621,
-0.09519
],
[
0.42499,
7.49134,
0.98286
],
[
3.80157,
4.23223,
2.94827
],
[
4.58238,
5.7627,
0.36045
],
[
-0.04729,
-0.24405,
9.64373
],
[
-0.0609,
8.58974,
6.14981
],
[
8.52577,
5.00048,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3613"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5866207489698220880541827 | 5866207489698220880541827219546803780097441055984310693912669514039000133167438265436106206940221838498022675731118806033093715229928925342039305071037685 | 2025-04-16T17:29:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.700702 | [
[
1.975827,
-0.785883,
0.151829
],
[
-0.227824,
-0.347591,
-3.352574
],
[
-0.279813,
-1.506976,
3.496685
],
[
-3.061071,
2.620756,
0.275484
],
[
-0.940831,
-1.843262,
3.167188
],
[
-0.131592,
1.867336,
5.794731
],
[
... | [] | null | null | null | null | null | null | 7.33084 | 2.946404 | null | CO_3285748747354242530713974 | 3285748747354242530713974725334770887109937134648902111286374755045203650731713334676292178737988332304844333393948861814503616977078482065493409283378632 | 1113191802849268281212623359984673489430315005788079743492163818565756592230824117132570366548540292984323878505157611429754780474307763582637994170976026 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8797,
2.70471,
9.44137
],
[
0.9709,
7.60648,
0.791
],
[
4.50471,
3.84236,
2.71146
],
[
5.23854,
5.32085,
0.1348
],
[
0.3317,
-0.28358,
8.85086
],
[
-0.17649,
8.91564,
5.69937
],
[
9.27996,
5.3698,
-0.5593... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2742"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5867689962162525957073687 | 5867689962162525957073687842575493850017682912912283194899056845076166521907544807793645268756378087715293491879096017299130719999533502548329985458587000 | 2025-04-16T15:18:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.749834 | [
[
1.65177,
-0.328226,
0.407028
],
[
-0.016629,
-1.454802,
3.642832
],
[
0.98151,
-0.779762,
-0.584296
],
[
1.173218,
0.086626,
-0.345396
],
[
-0.782112,
-2.94914,
0.346972
],
[
-1.670818,
-2.31507,
5.775721
],
[
0.08... | [] | null | null | null | null | null | null | 6.442836 | 2.69329 | null | CO_1075509857570535830274499 | 10755098575705358302744997824208169657402823056486436214802992973608031920852358407842180229621649408389571448134618346993131494390839744365051327672210898 | 6917578975630298494756521111518228420682662076400052055767974501400039332697401239028929361804042347883048140938898637142662342014974206004058673059686305 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86048,
3.43001,
-0.29107
],
[
0.20199,
7.62855,
0.89978
],
[
3.75683,
4.07259,
2.91964
],
[
4.51175,
5.63244,
0.28641
],
[
9.56457,
-0.30275,
9.05247
],
[
0.055,
8.93312,
5.9136
],
[
8.68463,
5.52321,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4052"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5872999526459413611515648 | 5872999526459413611515648903632623767980402749378510337886001447703319973911930317378199007585738554154182116799766083593407885422532142832647138212117177 | 2025-04-16T19:57:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.691893 | [
[
-0.436568,
1.55889,
-3.151469
],
[
1.20089,
0.793108,
-0.606786
],
[
-3.793711,
2.255391,
-0.717508
],
[
-3.398742,
4.211483,
3.662394
],
[
2.765386,
1.18708,
4.132501
],
[
-1.767771,
-0.102557,
-3.82149
],
[
2.773... | [] | null | null | null | null | null | null | 9.252672 | 3.352028 | null | CO_7451633156159297895286876 | 7451633156159297895286876965238244109650287743891748379687798113146455211876202568181089740945043751969385970498913110025031230014631538671567528169892410 | 9999494837224679053716312900323093950441982688258540019839025561789438951376818940239166061393814782422596162120475308790390842585495514267837417388609542 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55673,
3.10481,
9.20628
],
[
1.09987,
7.85868,
0.1265
],
[
4.54009,
4.38263,
2.57345
],
[
5.6044,
5.78204,
-0.01395
],
[
0.30372,
-0.19592,
8.4544
],
[
0.33681,
8.9323,
5.24004
],
[
9.07825,
5.25093,
8.41... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4970"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5871705319634392101173075 | 5871705319634392101173075274675333385974418379758049788085783932242722948336074991902973704999079489798624287610444632903290464233918344438776477159514910 | 2025-04-16T20:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.976231 | [
[
1.252155,
-1.045328,
0.855422
],
[
0.126862,
3.390033,
1.280713
],
[
0.445175,
6.607471,
3.352218
],
[
-3.219144,
-1.290879,
0.276386
],
[
1.214762,
0.306201,
0.96081
],
[
-0.195796,
-1.112843,
-2.471559
],
[
-1.77... | [] | null | null | null | null | null | null | 9.324528 | 3.038137 | null | CO_7989504277390426211989552 | 7989504277390426211989552819312805207490266124238316548192886435939851120679629138399446423022614162176484139178458575732500478854718031190850535023616851 | 6494749762585886376039611703855227118631659613593016208243936880863553972314432875475094018490262751574574993338732258152793090593393646774310182156637989 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.36042,
3.34189,
-0.37973
],
[
1.24324,
7.47884,
0.6232
],
[
4.23688,
3.95914,
2.69472
],
[
5.3663,
5.47213,
0.26966
],
[
0.40322,
-0.3361,
9.05129
],
[
0.0764,
8.7726,
5.75736
],
[
9.02903,
5.05118,
9.033... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5741"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5856861209453549401966925 | 5856861209453549401966925037730298434317484138794933500197040312731543299611226725836527902129905216864662479154033332824235834953819602092034119799221435 | 2025-04-16T20:41:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.766096 | [
[
0.267497,
-0.584605,
-1.354538
],
[
2.09133,
-2.037733,
-1.548932
],
[
-1.440961,
1.947376,
-0.757137
],
[
-1.521385,
2.844076,
3.8493
],
[
-2.736249,
2.396145,
0.386483
],
[
2.191518,
-1.418753,
1.888407
],
[
-4.9... | [] | null | null | null | null | null | null | 6.386015 | 2.738511 | null | CO_4344721890386389385788844 | 4344721890386389385788844994196224218798358471422085805935964805197921592691206373510095421323867250034123827429715854167934612604207623711200387543223525 | 737711083644019520030809514079453171705957026532070731455547138121986453399562973424011543327810170584641343370748789320847038447989196068164479616396483 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00608,
2.39496,
9.35448
],
[
0.62012,
7.41167,
0.58359
],
[
4.35154,
3.73898,
2.66686
],
[
5.34293,
5.04155,
-0.11445
],
[
0.03754,
9.0112,
8.37976
],
[
9.63456,
8.68513,
5.19101
],
[
8.87585,
4.59605,
9.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8487"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5856797832163789066587684 | 5856797832163789066587684738141081785171953890996203614782328762263435317748006000063957450426098025022781151041432958682494287780641046509710549243479999 | 2025-04-16T16:28:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.174557 | [
[
0.152449,
2.651285,
4.163492
],
[
2.553157,
-0.803737,
-2.892346
],
[
-1.691055,
-2.901139,
3.69106
],
[
1.615202,
3.16085,
-6.071735
],
[
-1.818232,
0.396762,
-2.335601
],
[
0.60269,
-1.619766,
2.218606
],
[
-3.52... | [] | null | null | null | null | null | null | 7.794 | 3.127797 | null | CO_8826655513159266634368828 | 8826655513159266634368828006683970782327343769047867671110354639395600639309914011295923815535057272614713207154095652021680278112926079428376725033640450 | 11711739430631779787556679460732921595677219233882771069803965360399523335045590742725049879394142993731047427940268689984592783986439621676988152293909378 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47739,
2.92619,
9.06666
],
[
1.58616,
7.32909,
0.14163
],
[
4.46307,
4.09151,
2.38853
],
[
5.73665,
5.50532,
0.13806
],
[
0.73725,
8.96882,
8.02541
],
[
0.05193,
8.66147,
5.30675
],
[
9.51048,
4.95463,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3238"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5860570294390078575265964 | 5860570294390078575265964666919233762250582567039965782590106434119563329901550600013504827580556413321466514290724146985902678277434634753432751795974461 | 2025-04-16T16:03:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.344895 | [
[
-3.005634,
-1.32362,
-0.170304
],
[
-1.562029,
2.459857,
0.800706
],
[
4.777563,
0.003548,
2.745099
],
[
-0.205652,
-2.068076,
-1.118114
],
[
0.333557,
-3.373006,
-0.184953
],
[
1.304047,
1.193064,
-5.897479
],
[
-... | [] | null | null | null | null | null | null | 7.759039 | 2.761091 | null | CO_1044681991078409428382095 | 10446819910784094283820950697934235666995474234493097647676389277440409684460600536482101102457966651855449736280673498869488476246534765924256084554783926 | 9860384157604432642508588578146575389465826693818458379241689921553794367842288165140832270976000692314851288836650897294115924340494683878075661501608544 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08198,
3.02092,
-0.1397
],
[
0.90133,
7.13527,
1.162
],
[
3.69895,
3.83714,
2.78485
],
[
4.81072,
5.34963,
0.33951
],
[
-0.18208,
9.00487,
9.12032
],
[
-0.1032,
8.66484,
6.33494
],
[
9.02364,
5.07424,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1761"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5872249091606646457844689 | 5872249091606646457844689136383381388712007183474775268203076312840774860282238448507222028779840946908527663610744440358429877620573135179657871540477936 | 2025-04-16T17:52:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.375577 | [
[
-2.54432,
-0.199682,
2.549556
],
[
-0.630222,
0.441193,
2.599568
],
[
-1.887666,
-0.601209,
-4.531916
],
[
2.037191,
1.312856,
0.68538
],
[
-1.650824,
-1.948407,
-3.691971
],
[
-4.910125,
2.223886,
-2.164671
],
[
-... | [] | null | null | null | null | null | null | 5.808683 | 2.623982 | null | CO_2136653196261007186404599 | 2136653196261007186404599598418418742990978190903978615299346909436331812558205483712251846543230095533184293780732956401672546788642321467464617487803970 | 5308466377467508692741859043101052959193210040171646380596994349670807052415862069336369610244373501931071411618366088202900663259294313097704136874462922 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12219,
2.54374,
8.91728
],
[
1.13312,
7.34799,
0.09993
],
[
4.20761,
3.86145,
2.60493
],
[
5.14818,
5.24941,
-0.16253
],
[
0.41011,
9.16296,
8.30076
],
[
0.43155,
8.53192,
5.36545
],
[
9.05679,
4.87211,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7430"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5873924432190564520272064 | 5873924432190564520272064989615808305520399587574128405247960957410640699772261455995550323619647293017733809075662068618027798637105547279193518583746100 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.025842 | [
[
-3.450901,
3.547646,
0.949074
],
[
0.63477,
-0.136423,
0.087709
],
[
-2.686137,
-3.510767,
2.344205
],
[
0.071456,
0.908091,
-0.809613
],
[
3.644187,
1.626525,
-2.198181
],
[
0.660082,
0.883522,
0.818639
],
[
-1.35... | [] | null | null | null | null | null | null | 7.423333 | 2.725346 | null | CO_1289786018062184107604759 | 12897860180621841076047591854237311368651051674626059419623714231184032564806106593712807080043240260138538436925372093953027414432925658509343869391344267 | 380083019045000931541937851780595867265365922490901274555216670109307272105960378979380372046255238559872259010704473702028840443389841861805284193652810 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43946,
3.04916,
9.35769
],
[
1.03208,
7.72813,
-0.02886
],
[
4.55708,
4.24545,
2.453
],
[
5.45746,
5.67817,
-0.13913
],
[
0.19719,
-0.06595,
8.5607
],
[
0.37917,
8.94382,
5.05642
],
[
8.86498,
5.56129,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4403"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5873763751184030258036392 | 5873763751184030258036392064899958689708395902594681235829220989481889102862215241204420994730274847839681307340556368277820707951018950698784277130569765 | 2025-04-16T15:43:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.866522 | [
[
-0.955121,
0.179421,
-1.265853
],
[
-1.993651,
4.427789,
1.12199
],
[
-3.04282,
0.922928,
1.789574
],
[
-0.32976,
2.964239,
-0.427748
],
[
-0.383418,
1.801671,
1.05985
],
[
-1.702978,
1.759636,
2.056596
],
[
0.7813... | [] | null | null | null | null | null | null | 6.312058 | 2.689762 | null | CO_5056112789196729352592425 | 5056112789196729352592425136085861084314275120137534180949931007861908313237883479362584625124401281133758042105995103432010413559405795816445446691731805 | 7816602509606069487125997527415620177041518671644354785640730410466667735749192496225025243776187111160545258633210064678785708931724700128040222001257628 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.58609,
3.96421,
-0.39982
],
[
1.4743,
7.97504,
0.27123
],
[
4.41893,
4.45993,
2.69066
],
[
5.3542,
6.17345,
0.47589
],
[
0.39504,
0.11048,
8.83078
],
[
-0.05522,
9.36023,
5.53337
],
[
8.99179,
5.58656,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8688"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5873710566593090542135449 | 5873710566593090542135449506559653551446661902571673821170988174712417541462657670331998222570605689655066945250577137070136519606427989849150167771662589 | 2025-04-16T18:03:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.009545 | [
[
-0.62485,
-1.224312,
0.482852
],
[
-1.524527,
3.108217,
0.215553
],
[
-2.936867,
2.334982,
0.472047
],
[
1.40917,
-0.660415,
-4.610864
],
[
0.36788,
-4.636095,
2.263341
],
[
-2.716605,
0.270215,
3.313986
],
[
3.734... | [] | null | null | null | null | null | null | 6.351109 | 3.258904 | null | CO_3649955161379225442705394 | 3649955161379225442705394289506129431027371572833607210576641934607633305850688519961321868697373708945622769812911322775007856546280344585600410334699620 | 11628809669178363947280969579983111475704520932196741171497721785287768662540211703086971244950433727816043461514672082548365687340298923509178405690681168 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69256,
3.40251,
-0.34032
],
[
-0.01895,
7.46024,
1.29524
],
[
3.84418,
4.09672,
2.7251
],
[
4.35808,
5.57252,
0.27616
],
[
9.55775,
9.16782,
8.62223
],
[
-0.14611,
8.74636,
6.27077
],
[
8.4749,
5.25148,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7722"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5868678659839383675004236 | 586867865983938367500423670660505460913176899627909162281826322840982372154303862267269342861121825543260186460259820339960136247475656871891747710375934 | 2025-04-16T16:10:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.308344 | [
[
-1.329139,
-0.132659,
2.365519
],
[
2.117023,
-5.03331,
2.572074
],
[
2.10686,
-1.238176,
-1.375691
],
[
-5.153723,
1.403125,
0.06108
],
[
0.296794,
-3.047005,
-2.42442
],
[
1.167991,
3.272697,
2.59488
],
[
2.27854... | [] | null | null | null | null | null | null | 7.691573 | 2.989486 | null | CO_1028893333230589393905338 | 10288933332305893939053386453074163372453221900436342860825505927890984104155436528625937002068001509597136690909950358352173059099061402635890906237466542 | 13263396539969360100195336820390884510242870028021915659707543265393610757796350202841671748607010771412259952045697905071602774980052021009640334017200906 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71542,
3.13641,
9.36557
],
[
0.63596,
7.68917,
0.74246
],
[
3.92003,
4.28971,
2.78184
],
[
4.94647,
5.91282,
0.15885
],
[
-0.02727,
-0.4406,
9.29813
],
[
-0.23356,
8.84127,
5.76866
],
[
8.42315,
5.21605,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3032"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5868521964986716154225921 | 5868521964986716154225921263290309610332274486176478650869188912057213680626972333682372302555218132459022217289677695620037174919517098449848211414890314 | 2025-04-16T19:00:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.315915 | [
[
0.757936,
0.745118,
0.61276
],
[
0.739856,
2.827781,
-0.499647
],
[
-0.165467,
-1.996233,
0.10892
],
[
-0.696921,
0.411211,
-0.838404
],
[
-0.440455,
-1.255045,
-0.015262
],
[
-2.418703,
-0.339509,
-2.108331
],
[
0... | [] | null | null | null | null | null | null | 8.297679 | 2.758826 | null | CO_5699713661244837575064976 | 5699713661244837575064976516962776244615122902484361863320169481574282756652635325969169817167453019612903530410010109920710562160707426468508608988460719 | 9148258015882228090843469308353918363899915864125995507170091067248761272156374995262532382755430685910191925412044163354024423231356361128121419141107417 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38297,
3.37525,
-0.44511
],
[
1.08385,
7.24003,
0.77573
],
[
4.19042,
4.07555,
2.82879
],
[
5.18083,
5.37241,
0.28498
],
[
0.42683,
9.18933,
8.88305
],
[
0.21929,
8.75972,
5.98085
],
[
8.89213,
5.04469,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_277"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5870096747740575059452366 | 5870096747740575059452366162237464702372239779797757827153366026292710842536146034367379247482911156184749890327554053739296911063121732093859401852176645 | 2025-04-16T18:07:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.433105 | [
[
-2.210713,
0.600081,
0.044465
],
[
2.143873,
-3.09085,
-1.650568
],
[
1.932083,
-1.065356,
0.505856
],
[
0.093663,
-0.700909,
-3.850109
],
[
0.713982,
-3.847726,
0.276133
],
[
3.365412,
-1.668272,
-2.837427
],
[
1.... | [] | null | null | null | null | null | null | 6.273964 | 2.522173 | null | CO_3484737338149514454866901 | 348473733814951445486690104670610619719286697004890358878030645257957379544850311379100634345770763565683065031565219924839645962203086821391234920162417 | 9167976196704503411282956659318323797107562669889559469573630001143022149756251713712043845131100827812557731754489512837201728941264765609163511080972684 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23436,
3.07028,
9.26648
],
[
1.23401,
7.68273,
0.18322
],
[
4.03414,
4.13063,
2.55978
],
[
5.22403,
5.56356,
0.19794
],
[
0.56773,
-0.31343,
8.61811
],
[
0.28019,
8.8485,
5.24582
],
[
8.79243,
5.49925,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2658"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5882774346563878380905336 | 5882774346563878380905336938650947856641521943488839287152030152111367668527142517171417277774980900611198243367190290508836553383700712085439197393286129 | 2025-04-16T15:09:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.044668 | [
[
1.143028,
0.212645,
-0.549778
],
[
1.611323,
-1.513655,
-2.808068
],
[
6.015564,
-0.223066,
-3.340145
],
[
1.037053,
-1.121009,
3.074879
],
[
2.18719,
-2.750852,
1.370182
],
[
-0.686878,
-4.293662,
2.980804
],
[
1.... | [] | null | null | null | null | null | null | 7.173778 | 2.830226 | null | CO_2824857124683482962493202 | 282485712468348296249320294285940974982019761271274371605701659657079842392629191333413663791673460789573298892921479458034503365489350506290841227865588 | 11379896383077528185097843626505939451166811699869938010740250069319940654811826422728460505004825697163766605272677428883993394239155002777076681971933633 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45387,
3.24978,
9.34058
],
[
1.01293,
7.70413,
0.75717
],
[
4.27538,
4.10507,
2.65794
],
[
5.39038,
5.8249,
0.18355
],
[
0.21202,
9.20953,
8.47559
],
[
-0.05746,
8.66047,
5.63322
],
[
9.23704,
5.31128,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7988"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5881273798063515605279097 | 5881273798063515605279097482101849707281174151734630526282741991387371615642227679092214500483358640664072276101578394509724353703067681561910669827874939 | 2025-04-16T18:16:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.077904 | [
[
3.981696,
1.460161,
-3.112586
],
[
1.884416,
2.319877,
-0.354452
],
[
0.521901,
-0.667753,
1.903984
],
[
1.72874,
-1.427626,
5.345063
],
[
1.464501,
-1.257223,
2.45855
],
[
0.564533,
-1.47948,
0.304233
],
[
0.83698... | [] | null | null | null | null | null | null | 7.018652 | 2.743401 | null | CO_7901966818734198936532376 | 7901966818734198936532376118749621889219524667668881542023617511916489288051940165486422722592072984229838774981595040395645273912764987892142041194155226 | 3185722069146758679975664458648582786259298948390408013897166614855415694603926930570649507921037938634151946522806973200500643313844700065749402093544005 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17761,
2.92962,
-0.35677
],
[
1.16497,
7.11724,
0.7536
],
[
4.17103,
3.89771,
2.74794
],
[
5.31055,
5.35118,
0.18856
],
[
0.50175,
9.00093,
8.67042
],
[
0.47752,
8.73761,
5.85363
],
[
9.27838,
5.13699,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7901"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5881810746434919233357775 | 5881810746434919233357775190421829253858983974955108156206634694811106174711347997624203792611384718092603463917588280025707914271197620313346473236745154 | 2025-04-16T20:10:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.82943 | [
[
-2.417314,
1.252349,
0.614501
],
[
-1.261314,
-1.623623,
-0.809376
],
[
-1.762892,
-0.545205,
-6.473515
],
[
1.436435,
1.117867,
-1.879215
],
[
-1.718404,
0.194715,
2.680195
],
[
2.42451,
-1.1098,
-3.420805
],
[
-1... | [] | null | null | null | null | null | null | 6.731377 | 3.192097 | null | CO_1272795325139781083622363 | 12727953251397810836223635688135289226782022960071267744789207451857205916551446613924700585114588809260196641228852915396822971759423097583269987943714197 | 3303593945822952400758293389829105973231051894025288137246370984431206563057638145280524052204471334319965871360818624887015608918074692996709375006554847 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18315,
2.63952,
8.97113
],
[
1.33391,
7.64381,
0.08304
],
[
4.79089,
4.32439,
2.66207
],
[
5.76986,
5.52456,
-0.03163
],
[
0.53103,
-0.15333,
8.53972
],
[
0.38308,
9.00026,
5.209
],
[
9.11041,
4.94081,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_167"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5886009962115412207942021 | 5886009962115412207942021639806174272369155533985995047254641028395587639702989454375249028129819557853399982557981954971890903568218405749984701309255802 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.799241 | [
[
0.959214,
-4.298922,
-0.262234
],
[
-1.129641,
-4.458464,
0.365243
],
[
-1.738006,
5.196244,
-1.403168
],
[
1.017565,
0.554711,
-0.7263
],
[
1.16573,
3.623859,
-1.568236
],
[
2.163187,
-0.088489,
-1.938892
],
[
0.8... | [] | null | null | null | null | null | null | 6.29366 | 2.951148 | null | CO_8677767220223057561264854 | 8677767220223057561264854873780191509937416021932843670241793169639448830757953428994230330948020501914910052302563161819176645032065121552049510001632679 | 2505587064575655525672826433357405875033284008381991513223937694701252911089662501984888316037267697131983212938060335200782272522358235393529823414110260 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44447,
3.85571,
-0.40278
],
[
0.47902,
7.95646,
0.58725
],
[
4.34001,
4.09301,
2.7629
],
[
5.14359,
5.91448,
0.2577
],
[
-0.1671,
-0.13356,
9.21735
],
[
-0.11068,
9.13938,
5.74067
],
[
8.69803,
5.34586,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4531"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5887097476141810836640821 | 5887097476141810836640821942839220720705569730730676057010346151468222578782117854073502866898410689216405357319715204063736612787522056074394467271731368 | 2025-04-16T15:45:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.443902 | [
[
-2.490703,
-0.456692,
0.868972
],
[
0.743006,
-0.267295,
4.055219
],
[
3.460983,
-3.452292,
-1.822792
],
[
-1.315313,
-1.831028,
-0.759347
],
[
-0.954037,
-3.103362,
-0.374922
],
[
-2.198275,
-0.912701,
-1.867258
],
[
... | [] | null | null | null | null | null | null | 6.851135 | 2.970126 | null | CO_3343542607614822340122451 | 3343542607614822340122451524860708477653097073665998364888898247092342818200449210615645596097975794836498269813644823313435535685623488654629561090695160 | 3821503246810750288694771806525726887971981748282248362803398512556934528898876893522677111995904328385045224276045867851064565367058026105196916135362093 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11872,
2.74386,
9.21848
],
[
1.28047,
7.08755,
0.67674
],
[
4.0437,
4.10822,
2.75527
],
[
5.26737,
5.58234,
0.32879
],
[
0.50126,
8.95544,
8.81474
],
[
0.37964,
8.72492,
5.88812
],
[
9.51109,
5.24611,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7929"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5887544137548287891833096 | 5887544137548287891833096762002381878228417217536986912692812717072698277842816117536094321559388156626564002548905570668098767952325378515937345251627655 | 2025-04-16T15:23:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.283415 | [
[
5.410622,
-1.054506,
0.178874
],
[
2.246862,
-0.172253,
2.716203
],
[
2.896311,
0.363989,
-0.394296
],
[
3.601362,
2.416939,
3.101771
],
[
-1.324044,
2.008383,
1.602688
],
[
-0.287392,
-1.226845,
1.623733
],
[
-2.3... | [] | null | null | null | null | null | null | 6.200689 | 2.679465 | null | CO_5274602804548754845501529 | 527460280454875484550152997328816691859803275887733562473117895273034999257205352737539964360417952314165740100812076206699986121590473546135918250367040 | 6934479260637308385446027727771487973668208314737765526522558714060078370408062042800287235516347724117768279437331514202695619279178107218502967485199364 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.35134,
3.74334,
-0.28354
],
[
0.83273,
7.97899,
0.59567
],
[
4.17287,
4.42637,
2.88773
],
[
4.92876,
5.74794,
0.1097
],
[
0.16802,
0.03698,
9.02117
],
[
-0.14229,
8.99386,
5.80293
],
[
8.92188,
5.38675,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1507"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134835398099580290872989 | 11348353980995802908729891139909896814122983906893749273862285535347037547988921062918853625523968891972345512753386823739078340209503674168809985665814669 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.860275 | [
[
0.351009,
2.796694,
4.625082
],
[
-0.402649,
3.224194,
-3.43272
],
[
2.328333,
0.911723,
1.612954
],
[
-1.331271,
-0.24817,
-1.770741
],
[
0.581246,
1.594956,
4.724687
],
[
0.711089,
-1.35131,
1.544117
],
[
-3.5818... | [] | null | null | null | null | null | null | 6.501085 | 2.888105 | null | CO_1093910176562841228827113 | 10939101765628412288271138976241320069627718301652562871692155807043654699856459113111467877150979889454191943044878833492456391255276349593658587169218891 | 2151018266369709426471230341080575170855485792197309004791799443562109144068912877805643517635473020266992511216727028949683245160698752075176833202464627 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75808,
2.96788,
-0.22152
],
[
0.50951,
7.12195,
1.33212
],
[
3.9051,
3.81093,
2.90811
],
[
4.69196,
5.33887,
0.47944
],
[
-0.07975,
8.77356,
9.09464
],
[
9.50425,
8.62122,
6.00351
],
[
8.826,
5.19639,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2269"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1134925838228819069659692 | 11349258382288190696596923505734372825975112434722061176510471200232012589122767889829129108428594286377539756052482236016674552040280433029258964072172687 | 2025-04-16T16:03:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.06229 | [
[
-0.084318,
1.384179,
-2.905233
],
[
-3.539677,
0.167974,
1.710896
],
[
-1.333782,
-1.774774,
-0.424393
],
[
-1.519719,
-4.051524,
-4.886752
],
[
2.575393,
4.144736,
0.534578
],
[
2.978592,
1.720635,
-3.467358
],
[
... | [] | null | null | null | null | null | null | 6.959662 | 3.103053 | null | CO_1317600824000061237032036 | 13176008240000612370320361723607899506777886848297027092642552638364191198639336810261048606687646317820554651745074728243918181878281930567647827477322141 | 8451810422643986148060291972991059593116467553689465319126277266482888804873233167137720651535855334027584641342175521713712559478831070385097682814025530 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8381,
2.92416,
0.00744
],
[
0.35671,
7.07566,
1.23389
],
[
3.90776,
3.79932,
2.84445
],
[
4.51566,
5.2032,
0.27818
],
[
-0.39596,
8.79293,
9.1979
],
[
-0.25924,
8.67587,
6.32182
],
[
8.50351,
5.14428,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1655"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135171275997877454576802 | 11351712759978774545768021810770816609821447789333843394301954811903056910801346445735761794525172208894860413156547187312705532179146886946135563339298752 | 2025-04-16T18:08:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.308194 | [
[
2.470118,
0.217842,
0.379371
],
[
2.482243,
-1.255595,
-0.944008
],
[
-0.090667,
1.218317,
1.042436
],
[
-2.893034,
5.289548,
6.701831
],
[
-2.9444,
-3.405093,
-2.729236
],
[
-0.179475,
0.665526,
2.879
],
[
2.68894... | [] | null | null | null | null | null | null | 9.014627 | 2.737362 | null | CO_5586647486250216669591108 | 5586647486250216669591108668693994615323442960999733621051558387521311262876951066915602561011380111254315028405811736949957178327586318604172547907606762 | 1819830136725652928704213865480679073950178215429243743670909043993559067851628648664648557934387439297180818926163587314405732828824677470598999117579929 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63737,
3.03025,
-0.19043
],
[
0.23585,
7.10515,
1.35521
],
[
3.85914,
3.67138,
2.72271
],
[
4.42535,
5.05768,
0.01008
],
[
0.13016,
9.44322,
-0.50463
],
[
-0.11766,
8.64109,
6.31021
],
[
8.53454,
5.19237,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1645"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135072133127721809549458 | 11350721331277218095494585560394968349058575783033658403844811456518849809543943816965973937276386786451697246175205409465706604826350512016896830188915150 | 2025-04-16T15:43:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.775283 | [
[
-0.196063,
-1.742867,
-1.152625
],
[
-4.814909,
-1.896737,
0.928285
],
[
-2.553886,
3.745577,
0.301559
],
[
-0.258432,
2.99059,
3.930907
],
[
2.714549,
1.113419,
-0.193051
],
[
-1.122506,
-2.363914,
1.790281
],
[
-... | [] | null | null | null | null | null | null | 8.083772 | 3.149239 | null | CO_9492039581479132535077019 | 9492039581479132535077019079017759109317275793601467358130721688766570399298164970041508259138751125823267979387884155812120093294357851567178831520517914 | 6388036850018471221000127256150516639742313525828066618933118786189672709025854500548033033339115064899558848183705586555221577799975707055491137761024178 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30007,
3.37953,
-0.33943
],
[
0.44281,
7.73139,
1.15279
],
[
3.96766,
3.8933,
2.77373
],
[
4.92018,
5.38844,
0.12439
],
[
-0.22355,
-0.38057,
9.72652
],
[
0.31919,
9.19561,
6.15912
],
[
8.59146,
5.21372,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8248"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135068539970665228170840 | 1135068539970665228170840317168972060192703400304236256806865899585448380522959324006300719281367953801851793739270465177503396823566478695121378248215374 | 2025-04-16T20:40:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.728037 | [
[
2.536788,
1.902534,
-0.646262
],
[
-1.182892,
2.534388,
-1.781447
],
[
2.107343,
-0.526958,
1.603934
],
[
-1.399869,
-0.238923,
1.984311
],
[
2.752123,
2.485006,
-1.763502
],
[
1.209315,
2.419636,
1.327038
],
[
1.4... | [] | null | null | null | null | null | null | 4.490005 | 2.532814 | null | CO_6001044079950510473388433 | 6001044079950510473388433689479715990390000404717455545892044165279127978190387915272084142080384232457786762504790817682966343565852838629977215470155695 | 6557019734716254806179129112867618410924325719661514572978434568207776818423698842814404527447166798836553864799418542146987839233167911772007731111172602 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34956,
3.72333,
-0.34111
],
[
1.00345,
7.98213,
0.64742
],
[
4.13815,
4.33505,
2.74446
],
[
5.20956,
5.98228,
0.19067
],
[
0.18275,
-0.18357,
8.98396
],
[
0.13274,
8.77105,
5.70874
],
[
8.82741,
5.28644,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2093"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135248896391118657399579 | 1135248896391118657399579741852709217316177517819050377277820403259331104639494863340524973572349348578132838720584852766779128909108207251356623375467631 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.012982 | [
[
-0.523516,
0.439114,
-2.040872
],
[
2.038048,
-0.027587,
-0.98013
],
[
-2.597739,
-4.164514,
-1.10522
],
[
1.957784,
0.585676,
-0.889292
],
[
-2.2289,
1.23737,
1.106575
],
[
1.164077,
0.13602,
0.899605
],
[
3.57157... | [] | null | null | null | null | null | null | 6.947899 | 2.903847 | null | CO_6015088142346759465231902 | 6015088142346759465231902142953201716604658676459137437714410312930101444063719166132145422691790020677704332679005337470867156677725198047114462130774304 | 583263222827478425033799069645041900178311196555179938993772898387583122064797574268307872588624563315207283278445584831181962936181575136181653083731637 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44304,
3.53916,
-0.2965
],
[
1.16451,
7.58812,
0.63067
],
[
4.3161,
4.23065,
2.65376
],
[
5.12123,
5.49764,
0.05088
],
[
0.57106,
-0.38522,
8.94973
],
[
-0.0561,
8.81937,
5.5733
],
[
8.87952,
5.14552,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5729"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135541521552876164283525 | 11355415215528761642835259235911643909910518841910447299121263420861042531007136537142260222671488403346337191236443767873789079961840495301379103469586356 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.326701 | [
[
1.370154,
-1.4636,
1.698391
],
[
-1.648274,
-0.668459,
3.367028
],
[
0.47219,
-0.127441,
-0.653897
],
[
2.63849,
1.114513,
-1.977166
],
[
3.18594,
1.638878,
-0.737107
],
[
1.40015,
1.35912,
-0.286857
],
[
-0.42242,... | [] | null | null | null | null | null | null | 6.303321 | 2.505631 | null | CO_5908789472870978791056530 | 5908789472870978791056530350519979613940587466758168911109579582336549352390962220085291340144128333832710163122802413198705971448166816444592913781538828 | 11437433270846959415469885516242739708216837246964421612463055088613738506935472979228361572828500553131026658343425970301378861807468472134548255141514585 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12675,
3.21704,
9.04345
],
[
1.01908,
7.71883,
0.34079
],
[
4.47544,
4.19758,
2.63596
],
[
5.2153,
5.81998,
0.10468
],
[
0.00385,
-0.20707,
8.92413
],
[
0.13681,
8.82113,
5.66387
],
[
9.01912,
5.12055,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3899"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135584562627565952643343 | 11355845626275659526433430613500004509329454139199806749844128743283071128857071993102786205625540610513895144867489881496541269804909819489348050419189531 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.716953 | [
[
1.678753,
1.663621,
-0.674834
],
[
-3.212449,
-0.739859,
0.723687
],
[
-2.687145,
2.431976,
-0.581215
],
[
-0.39993,
-1.822393,
-0.136047
],
[
0.428255,
-0.563755,
1.389298
],
[
4.69024,
-0.915027,
-3.208613
],
[
2... | [] | null | null | null | null | null | null | 6.814155 | 2.846188 | null | CO_1215480560223730118565805 | 12154805602237301185658053210549113233528084062286205735395762987030954075870068581905429444270642899467604130804608056772501372995058762265133641769185744 | 11592417322254329815726148713699227372405472295510447025217268682224321694502986135703811147421949907999571295329894709971109824405207883720255774544356097 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.29757,
2.6716,
-0.13218
],
[
0.92613,
7.14226,
0.54814
],
[
4.22502,
3.73488,
2.84011
],
[
5.04779,
5.15556,
0.25083
],
[
-0.18469,
9.09859,
8.93537
],
[
-0.07975,
8.56761,
6.0397
],
[
8.57623,
4.43958,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7828"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135385713226045425302795 | 1135385713226045425302795222517938169037837920229167375330580174427966867349302488875158364942836942052013335782390645443954439775406652890052926196809061 | 2025-04-16T18:46:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.687134 | [
[
-2.246984,
3.749816,
0.242119
],
[
1.60172,
-0.12344,
0.363
],
[
-2.353041,
1.811587,
-0.060842
],
[
0.379399,
0.4458,
0.054327
],
[
-1.542659,
1.449531,
3.357213
],
[
1.123424,
0.991319,
-4.930241
],
[
-0.075146,
... | [] | null | null | null | null | null | null | 6.786137 | 2.610669 | null | CO_1828019668366274421256799 | 1828019668366274421256799517982302422374852466126172391712166449135844281177358503924485317409322848185976415700001866028723827144456130115362800782581231 | 12699406680300105727342606431605743106196736816960925302292552233379479842510399890725720309836232164978093701248789867095036774940000300837586218952332534 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20978,
3.41831,
0.10362
],
[
0.28481,
7.87761,
1.37387
],
[
4.04208,
4.00349,
2.93473
],
[
4.68679,
5.58072,
0.3976
],
[
-0.21337,
-0.07436,
9.81835
],
[
9.6449,
8.87602,
6.22654
],
[
8.81921,
5.70953,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6565"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135411771467980150493825 | 11354117714679801504938256769579727232001534620055729526290083638353275152823038932840095616130953069495574798549980400175041378697536347724514719289961886 | 2025-04-16T21:29:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.512607 | [
[
-1.899381,
0.137564,
1.869546
],
[
0.852594,
2.286143,
-0.765545
],
[
0.310051,
-4.628294,
-1.978068
],
[
-0.716152,
1.917384,
-1.275879
],
[
0.350424,
-3.616444,
-0.438612
],
[
0.857411,
-4.506221,
1.438116
],
[
0... | [] | null | null | null | null | null | null | 5.861867 | 2.914516 | null | CO_1042067339130015798385365 | 1042067339130015798385365669524287384678002308537271950977680336367120052409698695769378912347804926345103705785708545576906148261710045252319788902373203 | 7121166675683156019024310611938996558966204257731107164371709096574795076069125686165432095114843595827343418398523227471587981493834321017875984195136659 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11948,
3.15712,
9.37875
],
[
1.1635,
8.00644,
0.21486
],
[
4.34242,
4.2838,
2.63303
],
[
5.3267,
5.72964,
0.22065
],
[
0.5625,
0.18539,
8.74387
],
[
0.58893,
9.25818,
5.32136
],
[
8.803,
5.64726,
8.49649
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9860"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135859624863194293964152 | 11358596248631942939641526090300544553274654346437967009286814005661986568082278148164510953498241244221570692899478355906675725865780085380804294643230513 | 2025-04-16T18:43:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.566084 | [
[
-2.476109,
-3.139524,
-1.27403
],
[
1.326008,
-3.02593,
-1.002711
],
[
0.558044,
-1.4554,
2.470684
],
[
-0.678607,
1.815741,
-2.646257
],
[
-1.080729,
3.179201,
1.458046
],
[
-3.202265,
-0.762073,
0.993844
],
[
0.7... | [] | null | null | null | null | null | null | 7.119358 | 2.942408 | null | CO_3074408381556449902233362 | 307440838155644990223336246549594176661741075651634755677590088583385514717721508904572753678197548050278798000308072051048449010380740061092022787269716 | 10939405359236603109638286954659101688994102303168876207431820899246857993066390501310202671051645562098773044947128939596784360918338307935574539586357903 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24491,
3.46231,
9.33655
],
[
0.8943,
8.18038,
0.35998
],
[
4.23381,
4.47417,
2.38792
],
[
5.42548,
6.15262,
0.05571
],
[
0.16673,
0.19674,
8.79611
],
[
0.4933,
9.17748,
5.3627
],
[
8.94936,
5.70216,
8.551... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8615"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135945196785432807719561 | 11359451967854328077195613386619408765344751142777455916918856996448774839410445499003608936461028129327373617330631062056449074703826534307962040670570822 | 2025-04-16T19:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.264261 | [
[
-1.799699,
-3.635699,
0.928988
],
[
0.524208,
-2.556884,
-0.732712
],
[
0.075717,
-0.817185,
0.304293
],
[
-0.281416,
4.232384,
2.114455
],
[
-0.249033,
-1.653704,
2.94233
],
[
-1.042164,
0.3048,
-0.334523
],
[
0.9... | [] | null | null | null | null | null | null | 8.021965 | 2.911427 | null | CO_7472672651654144756259543 | 7472672651654144756259543252858005272010568043661070531728035562746324567258897987515923269168059744223464633990927456421490632135490090693476236282165899 | 9274328718992873698112297785378567730748297114356923100117780975008604392156150540170849229912743038415833866581516373884391859452311778289147475941039812 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98462,
3.53199,
-0.15465
],
[
0.35588,
7.6258,
0.98343
],
[
3.85579,
4.20715,
2.90558
],
[
4.62782,
5.6651,
0.33607
],
[
0.02366,
-0.26884,
9.65039
],
[
-0.13748,
8.66241,
6.16949
],
[
8.4757,
4.96317,
9.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3608"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1135901035517575253883320 | 11359010355175752538833201578261588205978488532483895788677843124540257572847188381319759986078528140095760451881481795057375718523135948086878160374756259 | 2025-04-16T18:07:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.328666 | [
[
-3.139131,
-0.359305,
-0.001824
],
[
1.081841,
-1.265124,
-0.05327
],
[
1.981418,
0.002338,
0.663213
],
[
0.658064,
-1.082149,
-3.092322
],
[
0.065298,
-1.041184,
1.164827
],
[
1.185335,
-5.3083,
0.285507
],
[
-2.4... | [] | null | null | null | null | null | null | 8.517289 | 2.715075 | null | CO_1466354122552473023597643 | 1466354122552473023597643010607608058673278086819380861820621512096580216325989073794061847405876561617621630544882338002795002012001531182640776745561344 | 11195102934145445461553947596126354372035397853714352685098468928659123649190683531115167042609826013983893568013689542442944680528468775389835316894358482 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00339,
3.16875,
-0.29473
],
[
0.48386,
7.34482,
1.37396
],
[
3.81019,
4.04497,
2.87812
],
[
4.77781,
5.35665,
0.51222
],
[
0.0742,
9.19524,
9.16787
],
[
0.33383,
8.74059,
6.34587
],
[
8.8796,
5.39017,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2823"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136993720495413006916343 | 11369937204954130069163432806193079658610692157949066442083838059262553778860424023047600773921898399846761133238086524809247114305055433861248089385103598 | 2025-04-16T16:03:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.730857 | [
[
1.419067,
-0.77764,
1.967537
],
[
-1.111959,
0.613679,
2.597473
],
[
0.39532,
-0.679581,
1.510828
],
[
-3.412064,
2.510437,
-0.16034
],
[
2.649018,
0.012367,
-0.346212
],
[
-1.646834,
2.883632,
-2.592225
],
[
4.106... | [] | null | null | null | null | null | null | 8.568496 | 3.007213 | null | CO_1252845516521720334593491 | 12528455165217203345934915315039721297965258851435650096691649001207698510233310950901732012314134195825613950609338321930462197757928381449926065773771496 | 8890172237921703810387834083775653297174858806082365726647585278807732747036943584317951235562203498873248157584351725559926738918633129568237745143688705 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17847,
3.01433,
-0.23228
],
[
0.42766,
7.41919,
0.91587
],
[
3.99072,
3.8064,
2.74013
],
[
4.81718,
5.12272,
0.19362
],
[
9.53141,
9.13618,
8.59442
],
[
0.0802,
8.56721,
6.20709
],
[
8.43027,
4.77173,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5228"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136987658826448533211349 | 11369876588264485332113493643377120605541971484784929877231395346419687712500441994712114137035419338825153580690966880310156140412856231972740488366218915 | 2025-04-16T17:07:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.429536 | [
[
4.130398,
-3.652361,
-1.237258
],
[
2.278873,
2.243325,
2.510373
],
[
2.427431,
-1.562891,
-2.437385
],
[
0.42378,
0.12312,
4.985205
],
[
-0.060478,
-1.36324,
-1.421722
],
[
-1.800292,
-4.096142,
2.607676
],
[
1.12... | [] | null | null | null | null | null | null | 6.906222 | 2.765409 | null | CO_1674254627456055282816013 | 1674254627456055282816013701862323475469474943683171784151149241737173813748799923762957912217729440602331865350557513343093683004558077291500353013499599 | 11725158128330802003479295451291229594994076517466171414753171591326141594620408938646940608241195116893592780228177500402479976423477823439809301000533912 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.32623,
2.86427,
9.3125
],
[
0.2122,
7.43002,
1.21976
],
[
3.91949,
4.13291,
2.87198
],
[
4.65926,
5.65283,
0.15953
],
[
9.58049,
-0.53626,
9.24557
],
[
-0.13262,
9.01811,
6.1469
],
[
8.64085,
5.61573,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_515"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136922339788439470947741 | 11369223397884394709477411812127535241736084292302908902422520148329701398612221034844756554903347295456690347569899783594396208146502591597052361591573708 | 2025-04-16T18:28:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.929954 | [
[
0.07688,
2.750539,
4.083208
],
[
-0.450012,
-1.897092,
2.23271
],
[
-5.607544,
-0.607142,
-3.162353
],
[
1.423477,
-1.250004,
-2.936192
],
[
-3.971209,
2.399638,
-4.353215
],
[
-2.545375,
-0.516693,
-0.422625
],
[
... | [] | null | null | null | null | null | null | 6.466347 | 2.989136 | null | CO_5974426703276484446339442 | 5974426703276484446339442693009619999260084203312857502994293993306071841975829423122384866908654086637043435845954841018239582571114206550814546125310631 | 15414745342850193148385584598581908150327957205382757156395392129146275433190602759491853516484919726254721850904513010204289461550663054244505373240493 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37997,
3.74942,
-0.45751
],
[
0.92001,
8.02927,
0.64868
],
[
4.19771,
4.40556,
2.82854
],
[
4.88406,
5.81196,
0.13204
],
[
0.61523,
-0.18896,
9.09469
],
[
0.25057,
8.99493,
5.58214
],
[
8.63987,
5.51521,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8752"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136230457878178974019986 | 11362304578781789740199865525932446153885101665084631668828182881064562221625984066787488925761529597982131553595345022034821283049708913514077531935838497 | 2025-04-16T17:06:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.338682 | [
[
-2.021437,
2.120574,
0.688335
],
[
-0.660188,
2.294205,
0.942864
],
[
-1.505111,
-3.075741,
2.042457
],
[
1.784837,
-2.999282,
0.919845
],
[
3.010594,
4.275462,
-2.799435
],
[
0.301661,
1.331648,
2.080337
],
[
2.01... | [] | null | null | null | null | null | null | 8.345874 | 3.180065 | null | CO_1559298132413800030920137 | 1559298132413800030920137273218427903130242731229585725321080050602887239392183873041228784050792217866360943348084155719499130438405920387285914761606302 | 6667219618861895981858321184386143835714751383628736427284214703819995907251421364820515398114706370847846037320332757718996220806070691534404742416902206 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50856,
4.00546,
-0.12368
],
[
0.97736,
7.70604,
1.11994
],
[
4.06911,
4.49072,
2.76603
],
[
5.15179,
6.33857,
0.54095
],
[
0.26339,
-0.51808,
9.62776
],
[
0.11919,
8.97987,
6.15829
],
[
9.01038,
5.35168,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9105"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136112418045661065615749 | 11361124180456610656157493820415513334087098043798237314325940634076734329577292803060302137076177642446386814188836514737153484042890599939734937847989514 | 2025-04-16T16:52:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.129331 | [
[
1.38234,
-2.115425,
-0.454489
],
[
0.877681,
5.112095,
3.249452
],
[
1.381446,
-1.59787,
-0.317816
],
[
0.40676,
1.314528,
1.193901
],
[
-2.901758,
0.927439,
-2.093383
],
[
1.352541,
1.852454,
1.38226
],
[
0.652946... | [] | null | null | null | null | null | null | 6.120684 | 2.774997 | null | CO_7558396207182835260977632 | 7558396207182835260977632671206802162443801431951593876649527866152740770552584457327432012655931142911086282523276170544078195775057106979389532008913110 | 7896556604503933110089258029566971718435296767203081565691998111119664625579848753164237666164024453853438949292718546602425065507467041767606654771538625 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2082,
2.8696,
9.351
],
[
1.19137,
7.5022,
0.09546
],
[
4.36748,
4.18401,
2.7521
],
[
5.44524,
5.58219,
0.29323
],
[
0.41125,
-0.46481,
8.80742
],
[
0.07796,
8.72047,
5.35652
],
[
9.1447,
4.79579,
8.85714
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4322"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136130248948488880865495 | 11361302489484888808654953014854514029058711065565681080871692294764552978274270624873241398944788366221393031482208728773365992741291336534753893514092958 | 2025-04-16T18:05:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.796752 | [
[
1.061751,
3.220467,
-2.236154
],
[
0.960615,
2.411379,
0.254573
],
[
-1.37157,
-0.259359,
-1.635558
],
[
3.549542,
-0.7926,
4.932726
],
[
-0.412617,
0.58964,
-4.719591
],
[
-1.661831,
-1.128093,
-0.111031
],
[
0.62... | [] | null | null | null | null | null | null | 6.504177 | 2.97732 | null | CO_3766271460142048241882724 | 3766271460142048241882724394752156091930282501239305775740984061359841722880591867289366947597073090063452558164073024831879177688006104623859983763169600 | 10208714032611400273187990846901908833717736688399817011788439997535571620422457939654299859534032043053539172521584491682421883451302327392029689597541899 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72838,
2.58021,
9.20239
],
[
0.39863,
7.37672,
1.01136
],
[
4.11543,
4.31899,
2.74845
],
[
4.89138,
5.51965,
-0.0777
],
[
9.43182,
-0.60118,
9.45791
],
[
-0.04738,
8.87895,
6.38254
],
[
8.29297,
4.88449,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_534"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137581639585533463853737 | 11375816395855334638537371867398817002742325381211708928270835409480802518067203693143774604757174284803757386591302739266659445818100708747247021749914848 | 2025-04-16T17:50:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.342987 | [
[
-1.347027,
-2.77093,
0.840022
],
[
1.434594,
0.398136,
-0.641161
],
[
-0.856648,
-0.982191,
1.635354
],
[
2.541637,
-0.55564,
-2.54717
],
[
-1.382676,
-2.192993,
-1.555012
],
[
0.779476,
-0.437924,
2.771881
],
[
-1... | [] | null | null | null | null | null | null | 7.539934 | 3.102936 | null | CO_6964458825957228531028189 | 6964458825957228531028189343708264010445125670529725767374790207502091341319194804230746438920156880703942834779629008328312133351678584487743255704136623 | 8219206807565244909825873316223189409253655912001143547013704963957259378448799536287697622679221286822674709820309096941859752689208888409849375306746812 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45054,
3.92179,
-0.10203
],
[
0.73874,
7.94443,
1.46616
],
[
4.18742,
4.35946,
3.08473
],
[
5.00368,
5.96351,
0.73289
],
[
0.21885,
-0.19545,
9.68224
],
[
0.24782,
8.66256,
6.25504
],
[
9.31816,
6.00104,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9075"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137496653890020178710156 | 11374966538900201787101568349713075872828902377194650442634303567920724405311298288269997880664847774803602056943864631811808219045686121834832662818251118 | 2025-04-16T21:17:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.218309 | [
[
0.032404,
-0.03868,
-0.447857
],
[
3.086155,
2.20827,
2.790626
],
[
2.76279,
-1.133002,
-1.674851
],
[
0.096619,
-0.39147,
-0.339539
],
[
-4.360417,
1.399863,
-0.958889
],
[
1.377668,
-2.41621,
-1.396586
],
[
-2.32... | [] | null | null | null | null | null | null | 6.589412 | 2.90994 | null | CO_1256966735583007472347393 | 12569667355830074723473939817371685981491414720243773601198635196835166247666087047846110837159927335776869145928573049151905756656092805015264322595764082 | 1929964304288645257492248130343136659588497963089678673415399942657071457326777992436533335125700051597894750829432499648554992795472924410960562333907230 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72533,
2.91991,
9.01729
],
[
0.5147,
8.02793,
0.18851
],
[
4.1174,
4.06218,
2.55268
],
[
4.89081,
5.56672,
-0.18476
],
[
0.18064,
0.05458,
8.81766
],
[
0.21634,
9.19243,
5.37105
],
[
8.54078,
5.36331,
8.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9199"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137423783134709024058069 | 11374237831347090240580692855575225670716623762409213413448894381674980150694258429623881396014394476318594413429472997794496808725753828655029079942922088 | 2025-04-16T16:46:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.220393 | [
[
3.53526,
-0.704594,
1.583845
],
[
-4.429635,
-5.046084,
2.80383
],
[
3.901497,
0.097187,
2.330503
],
[
0.702294,
-0.451763,
3.341747
],
[
-2.26149,
1.311991,
-1.811646
],
[
2.766159,
-2.320407,
-4.576735
],
[
4.697... | [] | null | null | null | null | null | null | 8.831413 | 3.183693 | null | CO_2973506605497524537999515 | 2973506605497524537999515549592947757849507206766200551970758784025717112757055385519653527026588458494392031638676650293050543666620179360816124807933728 | 3981702375438047126536417999998720359102287123852036072720664865599081685495204405975111621723486244503470271881199349187089284548574159076978184296532141 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65624,
2.7193,
9.34884
],
[
0.90126,
7.56043,
0.67385
],
[
4.11984,
3.87229,
2.60554
],
[
4.90615,
5.56827,
0.14435
],
[
0.05104,
-0.44859,
9.32405
],
[
0.27819,
8.8223,
5.99435
],
[
9.05291,
5.37566,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3357"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137402987044810628730254 | 11374029870448106287302541561379750659982154292390025378362990317793766443913797081339163162568153010182445302368978601625787929056688832439989896610137923 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.105146 | [
[
0.851006,
-1.14555,
-3.162986
],
[
0.774718,
-1.216522,
-3.51429
],
[
1.303722,
0.160623,
1.911872
],
[
0.595048,
-0.896141,
2.033047
],
[
-2.25518,
-0.855728,
-1.708169
],
[
-0.266489,
-0.983212,
1.622773
],
[
1.2... | [] | null | null | null | null | null | null | 5.313937 | 2.656672 | null | CO_2010628213566509812850287 | 2010628213566509812850287386532709134795777145439550922094499300944639206460731289325799625695579092244282052522712037132545298512211006241448420811438028 | 2426001039200730585506407034164362655397820911627315373915679529227814329987020007422830201425360992720748687331710896100758655473195854641629766815280708 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38371,
3.19839,
-0.28056
],
[
1.24483,
7.36833,
0.61373
],
[
4.25923,
3.99207,
2.717
],
[
5.23464,
5.50802,
0.11182
],
[
0.14075,
9.05021,
8.46137
],
[
0.18646,
8.66611,
5.55313
],
[
8.92439,
4.71401,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1236"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1138038178434244382131891 | 11380381784342443821318918538460427337466849108594945854313641338286380655994423528421954062116420642076032706967977712977991075770129279229996160656069395 | 2025-04-16T17:25:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.917808 | [
[
6.242121,
-1.967654,
-1.90242
],
[
-0.114985,
-3.744552,
0.030823
],
[
-4.043627,
-3.45089,
-0.226723
],
[
0.924871,
-0.866979,
-4.480608
],
[
1.533447,
-0.10323,
-3.803747
],
[
-0.596712,
0.435488,
3.475622
],
[
-... | [] | null | null | null | null | null | null | 9.6934 | 3.0458 | null | CO_1167863370885113755324059 | 11678633708851137553240598704795356391910172096345412170332983966777445169884281219943374380523445608846513165802488285113235291926714822580708485312604685 | 10808544978000980930511632509394751748521982314827924976956009953650358959088146422657236489509252999604276820069632549750419929298622376961800104827573881 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01602,
3.51473,
0.24759
],
[
0.31434,
7.99523,
1.40927
],
[
4.04153,
4.19176,
2.98678
],
[
4.67998,
5.66425,
0.46406
],
[
0.09867,
0.64085,
0.06784
],
[
9.64761,
8.89844,
6.08515
],
[
8.91448,
5.78457,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6558"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137701370208541916354773 | 11377013702085419163547735034676010299541918006439810442583364805305804996776628151173885062233284315514246579312233357939624453005462061227081301160521826 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.122244 | [
[
0.617445,
2.667523,
-1.232785
],
[
-0.878011,
-0.773338,
1.599109
],
[
0.329427,
3.102006,
1.418314
],
[
-0.570886,
-0.05317,
-4.161263
],
[
-1.410523,
0.099222,
-0.630105
],
[
-2.010548,
-2.662783,
1.489302
],
[
-... | [] | null | null | null | null | null | null | 6.286744 | 2.73426 | null | CO_9060863629531149596298309 | 9060863629531149596298309886779475085159291563543471519712773058167290055756827974367344337898331434616786944395722517355049908664545400455797559686370028 | 9199315422186953904527441275731628704874959232510467663827526643938470360907756218280556261059014326312037654805355066916856285315990997392991224957350095 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9275,
2.39013,
9.16058
],
[
1.1619,
7.28789,
0.10463
],
[
4.40258,
3.52153,
2.66656
],
[
5.1347,
4.99577,
0.15743
],
[
0.25114,
9.16157,
8.18697
],
[
0.04476,
8.70739,
5.13555
],
[
8.79318,
4.78621,
8.681... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7366"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137601467684315377153091 | 11376014676843153771530912857980908575251146781961323858084120045608091676760451036375212917419476672972815073572955043047459151885411022082619138055443036 | 2025-04-16T17:20:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.720699 | [
[
1.903703,
0.876414,
-1.798616
],
[
0.880635,
1.860846,
0.132349
],
[
-1.590205,
0.862575,
1.713417
],
[
1.65573,
-0.005423,
0.966611
],
[
2.914137,
-6.990175,
-3.344059
],
[
-1.115083,
3.94439,
2.868661
],
[
-0.263... | [] | null | null | null | null | null | null | 8.813483 | 2.947375 | null | CO_8555593187642914841511473 | 8555593187642914841511473285478982521350555222740670090598010065698846210181014095708485892025514413095661029140077887142051611965598318550513236264472618 | 11209315735672907838027869009694037518916413048264145735184457827135648815870212155358174100767193459673160359889778990486219876902449489984870018966268801 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11224,
3.67655,
-0.23212
],
[
0.28894,
7.80445,
0.63401
],
[
3.93633,
4.15546,
2.59288
],
[
4.75286,
5.74871,
-0.04098
],
[
-0.30063,
0.24073,
9.55936
],
[
0.13294,
9.1644,
6.13226
],
[
8.50257,
5.39026,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7648"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136483103707128606016462 | 11364831037071286060164620652047664191906833579170475550176679359208547381818216313727241236140313950796619662160610207806022311689481955460173512208815941 | 2025-04-16T17:31:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.062528 | [
[
-0.565332,
2.855253,
-0.574696
],
[
-0.946591,
-0.426834,
1.348424
],
[
1.476934,
0.052172,
3.01655
],
[
-1.615863,
-2.764221,
-1.096963
],
[
-1.685752,
0.832403,
-3.078827
],
[
-0.966158,
0.347244,
-1.313549
],
[
... | [] | null | null | null | null | null | null | 6.86447 | 2.766004 | null | CO_1705156341175304067170489 | 1705156341175304067170489066438192643646744010811157651885540040895821999835438636826398776306760502890618090095833982292064515357141364216229576631091527 | 656469045570276687493085893863096548439409635053546065026958242473841108283364101989276051686407993035973369162969281337551910298472540794039452027133912 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32457,
3.01876,
9.16128
],
[
1.59542,
7.55633,
0.07623
],
[
4.47265,
4.2775,
2.40534
],
[
5.65585,
5.87081,
-0.02953
],
[
0.81132,
9.0779,
7.93395
],
[
0.16493,
8.50927,
4.96516
],
[
9.33113,
5.12269,
8.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_792"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136489188016006917801868 | 11364891880160069178018683802226074119409085329137690471380325961555178948583994886155105243391385262214724558496174179600938475708703158598248337108157481 | 2025-04-16T16:48:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.594072 | [
[
0.030965,
1.301642,
-2.028416
],
[
-3.579609,
-0.820254,
0.903266
],
[
1.80689,
0.172011,
2.982011
],
[
-1.129089,
1.098668,
-3.271377
],
[
3.169356,
-7.863151,
-0.739056
],
[
2.414224,
-1.974216,
-1.089482
],
[
-4... | [] | null | null | null | null | null | null | 10.271291 | 3.453007 | null | CO_7810928234943530936190219 | 781092823494353093619021967323359595999659510772244489203318467026737410315900036738162606397188177663251937217286688774334560554315574613190607875731460 | 10815510405296492112933637072338472826382965291412989986268706971046836414792939345964497284557261423611342210796116852602965730662090316279519575264239081 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17082,
3.07647,
9.40424
],
[
1.24565,
8.0021,
0.58448
],
[
4.23266,
4.19629,
2.67003
],
[
5.64063,
5.8695,
0.59092
],
[
0.22109,
0.16841,
9.05884
],
[
0.10873,
9.29385,
5.82711
],
[
9.14572,
5.35794,
8.88... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9750"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136470035470262546955889 | 11364700354702625469558890666643547742380724500507607875486879611436282170030575089230179716555772844986680775449901106448104083056806641494580733115947550 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.05803 | [
[
-0.815388,
-1.065443,
5.218822
],
[
2.400124,
3.025965,
-0.655454
],
[
-1.356721,
3.190346,
2.062517
],
[
4.019179,
0.893042,
-0.746477
],
[
-2.904529,
2.893446,
-2.060545
],
[
-0.941941,
3.215651,
1.51548
],
[
-0.... | [] | null | null | null | null | null | null | 6.710572 | 3.040109 | null | CO_5453769259754513129004387 | 5453769259754513129004387408286177134378326425522696713731561129356561278288389987257108749525575672012499312065729079735547074229889333759793152920202506 | 4936264554635891329775911528333550028239153938910059840835639873415048551504017869044214280958469179879423897114147280679370990255894254678286186941877889 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19511,
3.2312,
9.38483
],
[
1.14589,
7.8372,
0.6351
],
[
4.51295,
4.19493,
2.70823
],
[
5.44536,
6.03051,
0.55584
],
[
0.42545,
0.01812,
9.1002
],
[
0.05294,
9.20084,
5.71464
],
[
9.11282,
5.30492,
8.9053... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9763"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136461175874966980041555 | 11364611758749669800415557010904064785935495611845960702934967643639355098943551528593021542325918262789378313629699371632225625437466338208614749448055032 | 2025-04-16T17:43:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.173145 | [
[
-0.530244,
-2.875992,
-2.52093
],
[
-0.408756,
-0.753537,
6.078536
],
[
-0.904176,
1.672207,
-0.393779
],
[
0.272701,
0.63678,
-2.101747
],
[
-0.851497,
-1.617326,
-0.651436
],
[
1.820792,
-8.057033,
3.483905
],
[
... | [] | null | null | null | null | null | null | 8.964857 | 2.993146 | null | CO_8785694147185810411288506 | 8785694147185810411288506357937419797783200103933411232967283168804690689920779312138169425043158279468613869922300199909964471687529524325100940356571358 | 11919482402829050085571071561755942103704023593777171673612354767325197474522529064280199830652782719346903286121942806893618072933905329868740233870530201 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92783,
3.01287,
9.35894
],
[
0.94669,
7.51417,
0.72797
],
[
4.34238,
3.8043,
2.65516
],
[
5.07315,
5.64177,
0.25428
],
[
0.30171,
9.20028,
8.72786
],
[
0.01003,
9.08776,
5.89619
],
[
8.81041,
5.03082,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1858"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136028709867213488027870 | 11360287098672134880278703278300854071115737806979881399728902134072638913370142493185519885597167468988356916982816483831350867929283683843728833028238652 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.657784 | [
[
-0.768783,
-1.092912,
2.549696
],
[
1.013085,
-1.049532,
-0.096748
],
[
-1.828306,
-1.459664,
-1.747668
],
[
-2.649667,
3.22613,
2.180845
],
[
1.24106,
0.652613,
-3.826147
],
[
-0.083628,
3.461474,
2.962676
],
[
3.... | [] | null | null | null | null | null | null | 6.846509 | 2.723135 | null | CO_9612605900097038784895761 | 9612605900097038784895761864905666435814437721003685495433199338106193504260466993291490630141175376816946398346959440360579546025631148339197006724387148 | 526978116532915482967859029496796836407230135935454781414710101057159550260891262042410342019317949993199847202871733080248100058235381798020212322693935 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79388,
2.63191,
9.19521
],
[
0.3629,
7.40922,
0.94508
],
[
4.11022,
4.35229,
2.72721
],
[
5.03794,
5.45288,
-0.04749
],
[
9.41601,
-0.57639,
9.44448
],
[
-0.03781,
8.77321,
6.27016
],
[
8.36039,
4.89206,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_539"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136662014899448948024457 | 11366620148994489480244573226715683437666791166503397368828683298346401892137139035890369464723236102733332471505266240536777456351172450087681806455423055 | 2025-04-16T15:40:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.007509 | [
[
1.451362,
-4.28998,
0.570253
],
[
2.580295,
-0.158819,
-4.239113
],
[
-0.06859,
-2.489037,
-1.326693
],
[
2.172916,
2.007016,
-1.530016
],
[
-2.669598,
-1.40748,
2.041129
],
[
0.423053,
2.920716,
1.423265
],
[
-0.1... | [] | null | null | null | null | null | null | 5.858184 | 2.9309 | null | CO_8700045016632843796511462 | 8700045016632843796511462913452805842105228026906239407352541129014988726055245598555609675098381413184566908807182808546284362058507704263510758476433172 | 1105886770123217146496415298755095085378545119633989827272000337392234292927635629086795034695866511516078112905024447576333619298153662035297803543679469 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98915,
3.53064,
0.10293
],
[
0.23981,
8.03829,
1.43487
],
[
3.67816,
4.19873,
3.32806
],
[
4.64283,
5.38025,
0.79639
],
[
0.46675,
0.46343,
0.01903
],
[
0.10276,
8.97122,
6.56794
],
[
8.88873,
5.69237,
0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6525"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1137805745278376720753804 | 11378057452783767207538042195176772682433956456927710397511686795414386607617014596034919261752269200604462171105497427217377290467665033221990787884032411 | 2025-04-16T20:22:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.984774 | [
[
0.135104,
-1.730983,
2.872071
],
[
-3.547929,
-3.676347,
-4.209674
],
[
0.805824,
-1.940443,
5.51699
],
[
-1.398907,
-4.50937,
-0.694682
],
[
1.993979,
-3.917867,
0.14105
],
[
-0.476509,
-2.467003,
-3.525957
],
[
1... | [] | null | null | null | null | null | null | 8.423091 | 3.333317 | null | CO_1039559342760515368981335 | 10395593427605153689813359518157102507789957082465081250413211112149678560137647243311663763176551430914688403335852107032024313231662574038963637970421043 | 5645615554998657034503399601772954529559830473304765627384315109238134749982097067657040521788202468034988901839124454917302918214165083042405398475882333 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92465,
2.69233,
-0.36934
],
[
0.56633,
7.15629,
1.00038
],
[
3.81916,
3.68218,
2.72288
],
[
4.87782,
5.06955,
0.20188
],
[
0.0596,
8.90616,
8.88585
],
[
0.07104,
8.71626,
6.08812
],
[
8.94727,
4.91854,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8968"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136516945315129512919874 | 11365169453151295129198744792916278586523954481617821003083814120350326922586030320965602033623580133598590823253899317206507338856132004077395509145018030 | 2025-04-16T18:45:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.334347 | [
[
0.104,
1.721573,
0.344725
],
[
-5.794305,
-2.164372,
-0.583041
],
[
-1.410015,
0.939682,
-1.548031
],
[
-0.076392,
3.091492,
-3.149405
],
[
-4.285862,
2.83335,
-1.254922
],
[
0.700485,
-1.736872,
4.566326
],
[
-2.3... | [] | null | null | null | null | null | null | 6.585223 | 2.995975 | null | CO_1463607393038440026377656 | 1463607393038440026377656828632289173472727050859217951677228300394746614112260409974567765486109681702822727768517799272976119234823230663968992456119477 | 4936911541488229719138250140290164670559927413207291841256047504424230835916125109520115723494310489963887045826650557477245344869405092049706476485907667 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51112,
2.1162,
9.42413
],
[
0.50766,
7.38275,
1.22291
],
[
3.77514,
3.98717,
3.07652
],
[
4.60726,
4.91754,
0.31574
],
[
-0.16113,
8.87394,
9.00229
],
[
-0.00285,
8.6544,
6.0714
],
[
8.75346,
4.9464,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9553"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136522321184268538080814 | 11365223211842685380808140518766436319438281100022574385535077063430895270557888374975856466310123092456129748368927245211993102717462069821947486340816046 | 2025-04-16T18:47:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.713481 | [
[
0.873514,
-0.390917,
2.011776
],
[
4.673323,
0.145434,
-2.87415
],
[
-0.990599,
0.884378,
-2.821384
],
[
0.021425,
5.337443,
2.404128
],
[
3.41731,
0.975364,
4.83373
],
[
0.631058,
0.663071,
-1.505475
],
[
0.520564... | [] | null | null | null | null | null | null | 6.995932 | 2.619117 | null | CO_6081369339912862600644530 | 6081369339912862600644530162505284529242154315397017978701392950685181042504940554446626731907224523703370063801977404983212293897714324927425833536154616 | 12281626553757982304650674887864301622442611182220683863413201918053494899700029956017053979296899325948520556635459324638243118497982992227645791671355885 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.36205,
2.9037,
9.45999
],
[
0.34578,
7.57044,
1.08016
],
[
4.02123,
4.36482,
2.93054
],
[
4.63902,
5.55851,
0.13603
],
[
-0.06753,
-0.40219,
9.33954
],
[
-0.09823,
8.99174,
6.03708
],
[
8.36394,
5.07662,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3005"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136586737593284773319109 | 11365867375932847733191093446562992585579146379772320170948433651708342009362167613754118647123220055944776017472990662426920841367829534115477117084106131 | 2025-04-16T15:43:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.441332 | [
[
-2.777169,
-3.48518,
3.64005
],
[
-0.50217,
0.165953,
-5.374789
],
[
-1.22484,
0.581218,
-1.98782
],
[
-0.464596,
-1.20645,
-1.273335
],
[
1.425587,
0.591707,
0.227795
],
[
2.686405,
2.628162,
-0.748781
],
[
2.3300... | [] | null | null | null | null | null | null | 7.655582 | 3.113866 | null | CO_3772564658179498194904879 | 3772564658179498194904879061329573036691088305554541173492750268667156503964577669183812522082889642258795341050005882376483343181792550601647078813499319 | 11762664390794979228652862587175469834914483328746024084839873564340665280894741213024376952450994640894641818259071862595392664372676334718250282804933866 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18118,
3.34145,
-0.23259
],
[
0.4513,
7.28191,
1.22786
],
[
3.86351,
3.73429,
3.01771
],
[
4.78062,
5.26608,
0.46506
],
[
-0.16785,
9.12434,
9.22819
],
[
-0.15016,
8.68369,
6.28642
],
[
8.88794,
5.32281,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4170"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136590573167465795515031 | 11365905731674657955150313797889825139164724793868618095104977637449460724845552608092524905732136800392805077369046029382365621987345399102043091241121102 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.354792 | [
[
-3.797911,
-1.412644,
1.645927
],
[
-3.02562,
-1.697329,
0.995977
],
[
5.885937,
-1.809241,
-2.584477
],
[
1.45754,
-1.024352,
-0.658518
],
[
0.492689,
2.421918,
-3.611461
],
[
0.388641,
3.310929,
3.680051
],
[
-3.... | [] | null | null | null | null | null | null | 6.678108 | 3.047306 | null | CO_5743886607165642194870597 | 5743886607165642194870597841648375945358452168962374237053791921155153357516792586931095573084718069505987143975027167968455270230771766561079955025193047 | 12561139208494060538860106992951826369477349014353497846090706948044853149258800704547816475540786947170389464855990981486519730647099729942247915687510685 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.55049,
2.94658,
9.4169
],
[
0.49224,
7.57492,
0.99022
],
[
3.93046,
4.40769,
2.96464
],
[
4.65624,
5.6877,
0.1403
],
[
-0.00968,
-0.50638,
9.32833
],
[
-0.11759,
8.9693,
5.93506
],
[
8.40136,
5.12198,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3010"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1136593516419678669474836 | 11365935164196786694748363319800638849601690373348630174378396201064270621848463857750026369558879982708929596556266680696725635616465546720786494200316211 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.78922 | [
[
-1.84303,
0.781167,
-1.40208
],
[
-0.829768,
-0.363888,
-0.441025
],
[
-2.102289,
4.491773,
-0.587925
],
[
0.555622,
0.832027,
0.37152
],
[
-0.73728,
-1.341702,
1.744974
],
[
1.4438,
0.749002,
-2.185239
],
[
0.8768... | [] | null | null | null | null | null | null | 7.060607 | 2.810873 | null | CO_4387631484979711215462415 | 4387631484979711215462415647804183895227454683517188074047119644276737825499056714308927539410539730079800930262253614055742843366265681387395233773443720 | 9301663365964502520591762175618812073711579197742695404459130731413695203822541684758261848178663787208666487764239546166083657497389447642242194419843702 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1928,
3.16265,
9.38136
],
[
0.81269,
8.21968,
0.62695
],
[
4.26494,
4.22509,
2.67318
],
[
5.21381,
5.80883,
0.15742
],
[
0.2186,
0.06978,
8.81227
],
[
0.08792,
9.16208,
5.532
],
[
8.96383,
5.30618,
8.8517... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5105"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5895957516194080614383678 | 5895957516194080614383678792077267360521065905614160285705475711329781886656921966678024992923942708282987890583531329033033132832472594069692911278424303 | 2025-04-16T18:29:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.300743 | [
[
-1.066741,
2.110177,
0.321009
],
[
2.250297,
0.752374,
-0.359897
],
[
2.142994,
-3.690989,
-1.823978
],
[
1.592337,
1.258998,
4.995084
],
[
1.932206,
-0.207652,
-1.543642
],
[
2.354705,
-4.065087,
2.476223
],
[
0.5... | [] | null | null | null | null | null | null | 6.566086 | 2.845943 | null | CO_1281801492355895081089421 | 12818014923558950810894214715451433931408071148844289425312291982586072846284208512973341009839206083575003492649095849915457274672335108848292716255228696 | 7398734295374137910572997860835717768201705130070963888299146141012133846318985769169678993207584833235166844867357857167869072959519045384216807688917615 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.70781,
3.19232,
-0.00792
],
[
0.06197,
7.37381,
1.21941
],
[
3.7082,
4.25865,
3.16647
],
[
4.31952,
5.30505,
0.3964
],
[
9.24016,
-0.55814,
9.49217
],
[
9.49514,
9.26615,
6.01906
],
[
8.52617,
5.37708,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_412"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5897314963849779152379473 | 5897314963849779152379473192516001135616332477215825802442413387350575162911034306861598686940732107159618060756565222315487333001689312090888646921831275 | 2025-04-16T16:01:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.888475 | [
[
-1.346802,
1.053369,
1.807359
],
[
0.945766,
0.725965,
-0.299039
],
[
-0.692454,
-0.507807,
1.033661
],
[
0.320644,
-2.37625,
0.692118
],
[
-0.514079,
1.414568,
-0.869668
],
[
0.565181,
-1.459703,
-1.31
],
[
0.8195... | [] | null | null | null | null | null | null | 5.561197 | 2.439678 | null | CO_2833575642975404977320347 | 2833575642975404977320347228526092464821218490951444704143025487117839635957087939010161238778704344284075658878097555046982049003109411897648019191613943 | 7936053231447848137131008137519920277450848636005406964963939910370518886045458244249436540410343100233223819801076959225226060933458320898156135268268259 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77053,
2.88412,
9.27084
],
[
0.46959,
7.79341,
0.53536
],
[
4.13924,
4.16696,
2.8314
],
[
4.90468,
5.55334,
0.16391
],
[
-0.22085,
0.00109,
9.1132
],
[
-0.04313,
9.20018,
5.74271
],
[
8.73897,
5.03307,
9.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_904"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5896515948061342881922598 | 5896515948061342881922598245378729837082357133136131927834856611968643412572706152822543396443348324453742127206075275823757472864853585387080679539544864 | 2025-04-16T16:28:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.076944 | [
[
2.87348,
-0.499638,
-5.171352
],
[
2.899098,
2.908263,
1.31712
],
[
-0.156921,
-3.215885,
4.932494
],
[
2.946631,
-0.693172,
-6.486842
],
[
-0.797656,
3.203575,
0.544132
],
[
-3.897646,
-6.377778,
3.658643
],
[
1.7... | [] | null | null | null | null | null | null | 8.321861 | 3.297616 | null | CO_7595440729001060943617717 | 759544072900106094361771766926221910562017740343106731954734165781517535898287855542720912034486759977882497442296014364971900674361904483631529639502911 | 5989631678472235245607747865998572503039515387093215167931064805074436466522916839065944295400287254295432220131541472257986211568767569173796404493887607 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23629,
3.06486,
-0.11377
],
[
0.70614,
7.04311,
1.24028
],
[
4.12288,
4.07319,
2.78446
],
[
5.05587,
5.33986,
0.50694
],
[
0.03992,
8.97501,
9.26948
],
[
0.34508,
8.57362,
6.44347
],
[
8.77298,
4.67674,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5412"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5898347396658738907145683 | 5898347396658738907145683102141111352700977798138334279861735972335215747484151548775728613589797036106421426936495253601900594287341225692536598659266596 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.887992 | [
[
-0.913422,
-0.142856,
2.0859
],
[
0.034437,
-0.270677,
-2.547349
],
[
-1.959121,
-2.842905,
-5.616915
],
[
4.746822,
-0.603166,
2.582702
],
[
1.410214,
-1.432437,
-1.552863
],
[
-0.352094,
-1.374453,
0.937414
],
[
... | [] | null | null | null | null | null | null | 6.801899 | 2.991582 | null | CO_1174819272081633524549736 | 11748192720816335245497362087269523458353409991618685301034020397543296157058485265129156285617946351316930794265538719069369382720122606799698933178553641 | 11151824114464856151959263996934598307674136437574892736593981396890367878249048976875614284520713199023542239498254610236319501389234130802223623535943418 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.98853,
3.66511,
-0.41843
],
[
1.54105,
7.60786,
0.75385
],
[
4.6806,
4.29948,
2.9642
],
[
5.61701,
5.95553,
0.59229
],
[
0.34223,
-0.39264,
9.3884
],
[
0.34399,
8.82104,
5.6904
],
[
9.4161,
5.08297,
8.599... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6895"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5898182179176517172212841 | 589818217917651717221284173212858013950940485245145411293752253642152785786595226618247951135043263525165952308684234907931597490721573983356512768206608 | 2025-04-16T17:39:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.068946 | [
[
-1.386413,
1.182807,
0.54591
],
[
1.578214,
1.618219,
-0.658341
],
[
0.604176,
3.100681,
1.637984
],
[
-4.122046,
-1.164634,
-2.449048
],
[
-0.829862,
-3.71355,
-4.003024
],
[
2.257284,
1.087713,
1.025098
],
[
0.28... | [] | null | null | null | null | null | null | 5.777723 | 2.978038 | null | CO_4147487617982320166818942 | 4147487617982320166818942745612167969999432296614549523008630147087157590525372897988839795068256427072343347529713327108961960330410111376406525530038574 | 11736358961530180101799532755911352343221099957816968491651130045328216573031199647470613276617422587991311603877984472476083981779811073631478941077034343 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14722,
2.71957,
9.01011
],
[
1.05907,
7.58521,
0.13116
],
[
4.28931,
3.92291,
2.62828
],
[
5.36037,
5.38267,
0.26617
],
[
0.66875,
-0.47437,
8.61602
],
[
0.22174,
8.95078,
5.32411
],
[
9.02213,
4.83284,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3752"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5901309237838432863035785 | 5901309237838432863035785803920395273256741478239781757292901576641016231118019132774897846349754148058034036293292882398794788554061221108130586692586823 | 2025-04-16T16:32:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.343332 | [
[
1.531446,
-4.647031,
0.923194
],
[
2.415589,
-0.646629,
-4.482748
],
[
-0.814899,
-1.375328,
-0.931772
],
[
2.118034,
1.757488,
-1.62326
],
[
-3.224179,
-1.700366,
3.441144
],
[
0.13422,
4.335009,
0.866415
],
[
1.2... | [] | null | null | null | null | null | null | 6.790573 | 3.1618 | null | CO_4212625436727553487789693 | 4212625436727553487789693488607790309900642584491789214407087829166426769395804248625168147595777531867616889539946087193733461579616625188404447240217344 | 9011088578909732306205267857810960018306363066053813277529102005203096223242789171367822049454092671538923575404371682321895372626608338558397140867799052 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98334,
3.53594,
0.08278
],
[
0.25174,
8.03285,
1.44173
],
[
3.67618,
4.17715,
3.31762
],
[
4.66537,
5.38117,
0.79911
],
[
0.46861,
0.45391,
0.00521
],
[
0.09762,
8.95325,
6.57141
],
[
8.86616,
5.68504,
0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6524"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5901689166882788450899050 | 5901689166882788450899050579634938111591115317968848825405508542930691680070445773155764415765447939900336595650100665000004722812411727757248453035572980 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.502139 | [
[
0.763781,
1.763184,
-1.578803
],
[
-1.373486,
2.409259,
0.48041
],
[
5.121017,
-1.953919,
2.232244
],
[
0.887835,
-0.391466,
-2.762884
],
[
-0.087944,
1.786442,
0.845595
],
[
2.436699,
0.21462,
-2.132119
],
[
2.369... | [] | null | null | null | null | null | null | 7.060577 | 3.135227 | null | CO_1107916142491816656988051 | 11079161424918166569880516640231546069394749261108509323778114041380162943330585924421495781607469115597223183459010996704454281703716049903053553678358500 | 12243418094106115152151198692189252181593522471257362419685367697269517206469361963577004404034380782377259102908455223126190450891856474781771524517097665 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5434,
3.61884,
-0.38627
],
[
0.89622,
7.69476,
0.67638
],
[
4.21364,
4.35743,
2.59781
],
[
5.22481,
5.70463,
0.01465
],
[
0.05594,
-0.31401,
9.08377
],
[
-0.25757,
9.18558,
5.74239
],
[
8.68242,
5.62537,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9151"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5888272683473398870374552 | 5888272683473398870374552365925700340207520200735279236740499998813316289697572920379615153963472661690868335936510806989636213328773677048430441412592961 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.494026 | [
[
0.036342,
-0.842149,
0.224846
],
[
-1.313839,
0.047754,
-1.147515
],
[
-3.900407,
-1.581737,
2.23525
],
[
-3.765172,
-1.413065,
0.228759
],
[
-0.107917,
-1.959743,
1.004692
],
[
-1.016919,
0.499966,
0.309201
],
[
3... | [] | null | null | null | null | null | null | 7.136474 | 2.666254 | null | CO_7642115056064662909398725 | 7642115056064662909398725405802300011049909404141167658509665487281702248269808906744135730674889636457495563311558144148791047526487846894711477826277259 | 1586840291644243230559294759148314237670462360801418193746328274355751627689246283115857017109913481928622548940966206669682784347572926145773261922871794 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90065,
3.48009,
-0.12825
],
[
0.36024,
7.614,
0.96589
],
[
4.05511,
4.31558,
2.78461
],
[
4.83841,
5.86411,
0.29762
],
[
9.62278,
-0.2415,
9.20889
],
[
-0.23634,
9.14091,
6.09728
],
[
8.5265,
5.57157,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_955"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5888446090133483509401921 | 5888446090133483509401921633656570305561963367294137923769708288243918846761119557738586255946771659928963569773850341599879764568171224349373500877555184 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.028051 | [
[
4.373159,
3.242085,
-2.567714
],
[
-2.008675,
0.772493,
0.105088
],
[
-2.489247,
-2.188772,
4.800918
],
[
-1.633609,
-4.236979,
-4.085419
],
[
-5.810771,
-1.757153,
-1.757288
],
[
-2.117564,
-4.115217,
3.260012
],
[
... | [] | null | null | null | null | null | null | 6.319866 | 2.851692 | null | CO_5627226549970817674378291 | 5627226549970817674378291332596878935712472390057595108628986792500767811719011348923141449355261737410597878824537903854961878884448979609584734497229805 | 4627892388319706430192643950479589667451047708497610800405836660776091001689614585436452460367247456345400612639686029072208747169773257778796037485101227 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.5793,
3.36054,
-0.31094
],
[
0.36756,
7.61271,
1.09776
],
[
4.10769,
4.3271,
2.751
],
[
4.62104,
5.66368,
0.21082
],
[
-0.04783,
-0.18356,
9.56596
],
[
-0.02895,
9.00571,
6.09565
],
[
8.73885,
5.54686,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2997"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5885111169826399422415167 | 5885111169826399422415167659299497286158993606785247515075819251526414911252360823845120037255344921630622301434381819601533379050761857885415042245850136 | 2025-04-16T18:56:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.975617 | [
[
-0.62056,
1.133713,
-0.506696
],
[
2.064301,
-3.138979,
5.201173
],
[
0.725344,
4.830486,
3.624882
],
[
-1.411175,
2.438947,
0.106314
],
[
1.598688,
0.057737,
-0.64159
],
[
2.285316,
-0.060727,
-2.571858
],
[
2.192... | [] | null | null | null | null | null | null | 6.590473 | 2.656018 | null | CO_1066905490580983344338313 | 10669054905809833443383131070946800249720607575718695384446609102092885352642539693960411851174183652039861812117737256376459044659811199509286057670862689 | 3856636481396908288065144214630613329654449925593010631994970470280127824284418862301044547974410425570663334484401431335435901147431556373027172873665465 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05596,
2.96949,
-0.12571
],
[
0.81846,
7.18925,
1.14545
],
[
3.83455,
3.84206,
2.7228
],
[
4.89199,
5.32657,
0.30479
],
[
-0.15221,
8.90009,
9.12627
],
[
-0.06224,
8.68789,
6.32942
],
[
8.965,
5.17277,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1765"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5889572777433169289327640 | 5889572777433169289327640783996446939545503098319939370366381931503107319750314868285270301347287268648570475123391506823029958336230369869892739625340314 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.186073 | [
[
1.280025,
1.197987,
2.859686
],
[
2.877941,
2.777305,
-0.075646
],
[
-0.320571,
0.190266,
3.437242
],
[
-3.538261,
3.928953,
2.523932
],
[
-0.465533,
1.162387,
-1.694962
],
[
1.272605,
3.349928,
5.563327
],
[
-1.81... | [] | null | null | null | null | null | null | 7.154911 | 3.119673 | null | CO_1003469268040526357831809 | 10034692680405263578318093067914030015345997151673034888401177953082178677156233774664494042135708632010868100637384601993992733186621726562665084044407045 | 1120535798020334381352075931208720549919867619156160500665161863447659635266102411578779451449168155173919212327244887203287537863743751717171487117021719 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.56732,
2.94894,
8.86889
],
[
1.39051,
7.37015,
0.12764
],
[
4.71019,
3.96499,
2.42745
],
[
5.8396,
5.51601,
-0.08978
],
[
0.75495,
9.25864,
7.93319
],
[
0.24998,
8.82419,
5.07796
],
[
9.35913,
5.29864,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3199"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5890318904222547156168215 | 589031890422254715616821590319235503869062894616229625649090274314941437210262845213778850428863680634472981876908120033269396279616813387625491071141601 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.800668 | [
[
-1.759764,
-2.239208,
6.098386
],
[
3.232627,
-1.317274,
-1.431345
],
[
-4.761023,
-1.105835,
-3.066931
],
[
-4.573363,
-1.725683,
0.309494
],
[
-2.511217,
1.62565,
0.137989
],
[
1.020356,
2.102023,
0.043933
],
[
4... | [] | null | null | null | null | null | null | 7.242209 | 2.959444 | null | CO_1369769088291514911090368 | 1369769088291514911090368908987541352750920874017456664248971223588591864971194791284058472066564458501606958267818240373126216839398756225510905231591312 | 37989155351457204409845995299109715171161059953761324209177513640215928021123766922652427824825033865336382238401219779124553772030116412453568776529086 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28733,
3.72322,
-0.46494
],
[
0.49816,
7.83284,
0.80489
],
[
4.10948,
4.36481,
2.78925
],
[
4.9016,
5.63178,
0.1283
],
[
0.28197,
-0.29094,
9.11003
],
[
-0.01752,
8.9766,
5.82601
],
[
9.05534,
5.75766,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3978"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5891236182522097286680704 | 5891236182522097286680704884129332243374851174464730458608608612208815733244612717049512751247642020873200426095058926837282195101931708190224482355613646 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.159302 | [
[
-0.959583,
-2.089763,
1.559632
],
[
1.982305,
-0.009572,
2.299769
],
[
1.386773,
-0.693494,
-1.53094
],
[
-2.511014,
3.264038,
-0.832847
],
[
1.181414,
0.530754,
3.026652
],
[
1.855105,
2.84787,
2.169385
],
[
0.921... | [] | null | null | null | null | null | null | 7.154125 | 2.945911 | null | CO_6264556799900962226946757 | 6264556799900962226946757481119770791805109585303970272960811413845026512978428453299072840346136646879788932943760373565680412440766255696126124021910207 | 13285527186224790213171101873851412198848153831018893848359197989974985617446618057366599037892330614518611549625301862973717289871576132540997050712959423 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8652,
3.6162,
-0.1408
],
[
0.20287,
7.58347,
1.25324
],
[
3.72457,
4.27392,
3.02176
],
[
4.44552,
5.7116,
0.40082
],
[
9.4372,
-0.59634,
9.42588
],
[
-0.3132,
8.77424,
6.41082
],
[
8.56576,
5.82169,
-0.33... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_985"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5894700062446689063076788 | 5894700062446689063076788722661940350433149169973416115765217668084872200277954676053087028361007164951273493060802378550584273631532234508970416509236430 | 2025-04-16T18:22:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.413777 | [
[
-1.985513,
-4.332793,
4.944534
],
[
-0.1756,
2.331024,
0.125134
],
[
1.895152,
1.258659,
-3.589168
],
[
-2.108897,
-0.45037,
-0.189335
],
[
2.117359,
3.605989,
1.341354
],
[
0.139766,
-2.541359,
-2.11936
],
[
1.059... | [] | null | null | null | null | null | null | 8.817686 | 2.820204 | null | CO_1136893822091075654454574 | 11368938220910756544545748743476417481880608168765360934898614447759978930288664758637415234956998594830822478138973756927684056504979396649016095799280885 | 12552601414493153756851649848324985253960444092482705139026780667992565923129104600895904726939710904211755486745928334613809039229168823152561370215119369 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37198,
3.11025,
9.2562
],
[
1.50839,
7.57869,
0.3662
],
[
4.74744,
4.28486,
2.77177
],
[
5.56323,
5.79272,
0.16694
],
[
0.70475,
9.07802,
7.93647
],
[
0.0922,
8.98555,
5.28503
],
[
9.20433,
5.04193,
8.870... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_663"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5894217344966934582304224 | 589421734496693458230422491809120944801536546239544941953451777719160483350629692803013282788442230163240339986344775168679746861007328364353632946119961 | 2025-04-16T20:44:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.602012 | [
[
-0.365958,
3.915004,
-3.686187
],
[
-4.347799,
0.201174,
1.750679
],
[
-1.690987,
-0.544497,
5.098954
],
[
2.138916,
0.894297,
0.070255
],
[
-1.74816,
2.338865,
-1.199219
],
[
0.057093,
-1.939199,
1.772755
],
[
2.6... | [] | null | null | null | null | null | null | 6.936862 | 2.761596 | null | CO_1141936272126949436480707 | 11419362721269494364807070193805613582298186623084741602858344218727324425941534919958463780078416651030956789661274261979737193987263655001650531229772220 | 8419150760438189875458983428053598024078337236614264257702593593963124305048234330144003810379834085893856405976871524054899634506123663231678144751669919 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09389,
3.43933,
-0.24225
],
[
0.51127,
7.76186,
0.60773
],
[
4.04512,
4.38306,
2.7974
],
[
4.8003,
5.60382,
0.25079
],
[
-0.20221,
-0.22968,
9.27526
],
[
0.13458,
8.94128,
5.74965
],
[
8.17279,
5.14062,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6044"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5906458297418999050379876 | 5906458297418999050379876522674531988422979063027589607825851391462034916128802239187022800409910529067741238747901899930078022857031465189236335434030709 | 2025-04-16T15:41:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.758633 | [
[
-0.444541,
-0.94448,
0.717144
],
[
-1.737433,
0.644908,
1.055535
],
[
-1.077928,
0.360081,
-2.371231
],
[
-0.181792,
1.024267,
-2.505672
],
[
-1.85783,
-0.82682,
0.086516
],
[
-3.516126,
-1.831241,
-0.544531
],
[
1... | [] | null | null | null | null | null | null | 7.329976 | 2.639205 | null | CO_7191340521407846877976665 | 7191340521407846877976665791855759934878357847424619157566960073876113801559615966287605229844947953920555330611440860986412249689250782485776240689697258 | 7053277262443047329140386828301651982824118195759590380871327583111598312281162307181329719154421935056978092299856847593025169611330120161029771383281848 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69383,
2.92379,
-0.32354
],
[
0.36022,
7.52553,
1.19896
],
[
3.81875,
4.11065,
3.15985
],
[
4.668,
5.18638,
0.43082
],
[
9.4341,
-0.491,
9.25151
],
[
-0.14955,
8.79105,
6.45866
],
[
8.58816,
5.3973,
-0.13... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4117"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5909748373576351552116664 | 5909748373576351552116664600181250805722124323913924868102138278102077860906528389278773461602022881087057116876048916980785577710324000939617519533316729 | 2025-04-16T16:09:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.770164 | [
[
-0.099079,
-5.54764,
-2.332856
],
[
-2.374499,
-0.276386,
-4.163005
],
[
-0.293899,
-2.623919,
2.686946
],
[
-0.225949,
2.432727,
0.476638
],
[
-2.562329,
3.170756,
-0.26288
],
[
-2.575626,
0.091458,
-3.437107
],
[
... | [] | null | null | null | null | null | null | 6.018999 | 2.966345 | null | CO_6442528936082552501638987 | 6442528936082552501638987758261748171431994431994469163636413093745088527804351251497066767864675163181180837290314257366813920095744267279418168871920055 | 3412265124478974330541960316016728979677580107476140967392734914952100927665792726425058338300391195369620118453032994527539443849614867632890938792081084 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04829,
2.99295,
9.39625
],
[
1.07198,
7.56534,
0.63335
],
[
4.23557,
4.2294,
2.64066
],
[
5.32201,
5.67154,
0.15718
],
[
-0.12101,
9.04961,
8.32396
],
[
-0.08003,
8.62436,
5.50974
],
[
8.94527,
4.95874,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
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... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9319"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |