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_1002633789760846397602682
|
10026337897608463976026824352966128413156464652544870025306507332439122213216933631745452597205745226230150431387819088941729620942738758144492021957471429
| 2025-04-16T21:12:08
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -50,851.369312
|
[
[
-0.052941,
0.155005,
0.174142
],
[
-0.110341,
-0.312873,
0.39592
],
[
0.241694,
0.264504,
-0.318149
],
[
-0.164609,
0.246464,
0.335466
],
[
0.164218,
0.029861,
-0.274742
],
[
-0.081882,
0.167196,
-0.167429
],
[
0.249442,
0.171984,
0.282528
],
[
0.174186,
-0.265194,
-0.309965
],
[
-0.304318,
-0.230411,
-0.081853
],
[
0.273443,
0.033613,
0.239224
],
[
-0.125484,
-0.114712,
-0.216115
],
[
-0.1648,
0.043117,
-0.059465
],
[
-0.018983,
0.350044,
-0.168876
],
[
0.072398,
0.089391,
0.024184
],
[
-0.260781,
-0.371837,
0.336956
],
[
0.108758,
-0.256152,
-0.191825
]
] |
[
[
0.0034672457005559118,
0.000352114737336704,
-0.00045284645311933385
],
[
0.000352114737336704,
0.0038467606629552435,
0.0003727054759429929
],
[
-0.00045284645311933385,
0.0003727054759429929,
0.004023576374982391
]
] | true
| null | null | null | null | null | 0.565516
| 0.358308
| null |
CO_1304976687917350315376669
|
13049766879173503153766695089050843806673770315196374578513822849090375545365017893294489821489361447528645452709442933565129402109937120994864619047029266
|
12244151438012873490323859797778058003951269843512119392769082152508099502881323576283896700091852356348868685456829655020114889477821338867343177708382937
|
[
[
5.689484,
0,
0
],
[
0,
5.689484,
0
],
[
0,
0,
5.689484
]
] |
[
[
0.004915,
-0.008889,
0.004619
],
[
2.86585,
0.019901,
-0.026243
],
[
2.829437,
2.838484,
0.027427
],
[
0.014471,
2.822724,
-0.023133
],
[
-0.006662,
0.013664,
2.867045
],
[
2.852366,
-0.01811,
2.852139
],
[
2.819083,
2.838199,
2.834672
],
[
-0.014656,
2.871369,
2.873076
],
[
1.452127,
1.460604,
1.460092
],
[
4.234456,
1.450136,
1.420778
],
[
4.271267,
4.247086,
1.459239
],
[
1.450932,
4.242705,
1.452468
],
[
1.442739,
1.419014,
4.2637
],
[
4.241397,
1.454972,
4.243957
],
[
4.269787,
4.266374,
4.226035
],
[
1.4387,
4.260286,
4.275761
]
] |
[
true,
true,
true
] |
AlFe15
|
AlFe15
|
A15B
|
[
"Al",
"Fe"
] |
[
0.0625,
0.9375
] |
[
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_60",
"training_set_AlFe_61",
"training_set_AlFe_62",
"training_set_AlFe_63",
"training_set_AlFe_64",
"training_set_AlFe_1455"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9210/MD_1069606226947175506119210.json
| null |
{"magnetic-moment": [[-0.066022, 0.0, 0.0], [2.273378, 0.0, 0.0], [2.273642, 0.0, 0.0], [2.274591, 0.0, 0.0], [2.266617, 0.0, 0.0], [2.268047, 0.0, 0.0], [2.291211, 0.0, 0.0], [2.263163, 0.0, 0.0], [2.249476, 0.0, 0.0], [2.264643, 0.0, 0.0], [2.274062, 0.0, 0.0], [2.261079, 0.0, 0.0], [2.211858, 0.0, 0.0], [2.22386, 0.0, 0.0], [2.227978, 0.0, 0.0], [2.227264, 0.0, 0.0]], "hash": "1069606226947175506119210030489459051103510108023417256406301633206498324590755983466460746135894587348357235418159628624330439367837930216247347853379721", "id": "MD_1069606226947175506119210"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1002757192798092695509909
|
10027571927980926955099094947123301789994381059351679221028426361652144389076329471384360749429613707456700083712431910040243722225783451857406675357084994
| 2025-04-16T17:32:29
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -54,179.212098
|
[
[
-0.22342,
0.741527,
-0.086005
],
[
-0.70528,
0.002731,
0.841149
],
[
-0.197894,
0.79354,
-0.857407
],
[
-0.803033,
-0.372539,
-0.541422
],
[
-0.343363,
0.441611,
-0.173825
],
[
-0.049283,
-0.272019,
-0.438957
],
[
-0.778347,
-0.0922,
0.583638
],
[
0.295783,
0.00143,
0.429253
],
[
-0.156006,
-0.705945,
0.791553
],
[
0.473145,
-0.699781,
-0.172403
],
[
0.419167,
0.75374,
0.214383
],
[
0.778126,
0.523161,
-0.044693
],
[
-0.20664,
0.505877,
-0.293864
],
[
0.10257,
-0.228006,
0.605022
],
[
0.614679,
-0.68665,
-0.687016
],
[
0.779796,
-0.706477,
-0.169405
]
] |
[
[
-0.0271857543260439,
-0.0005247174307038796,
-0.0011695214969897531
],
[
-0.0005247174307038796,
-0.02474686591057764,
-0.00026307336814685345
],
[
-0.0011695214969897531,
-0.00026307336814685345,
-0.025268862043302632
]
] | true
| null | null | null | null | null | 1.184911
| 0.872156
| null |
CO_8125772266959070264477714
|
8125772266959070264477714433374120993580849751082126249926671818882797946751620263837061547824657707413581988143305368258525180818929374747578150572826963
|
144988744054777447486502871166611136110194121394805152999337592198805790734030344553655286440263100380115816997114404177495863892642208915041553565803810
|
[
[
5.717068,
0,
0
],
[
0,
5.717068,
0
],
[
0,
0,
5.717068
]
] |
[
[
0.000559,
-0.043187,
0.028028
],
[
2.923537,
0.028815,
-0.068456
],
[
2.878658,
2.805422,
0.041373
],
[
0.064877,
2.896724,
0.022331
],
[
0.010034,
-0.018372,
2.855675
],
[
2.848357,
0.048241,
2.876657
],
[
2.900726,
2.903584,
2.831321
],
[
-0.030061,
2.882088,
2.836352
],
[
1.453336,
1.481006,
1.361462
],
[
4.27368,
1.485237,
1.4395
],
[
4.230802,
4.244694,
1.41303
],
[
1.378557,
4.258243,
1.44962
],
[
1.451964,
1.412287,
4.297005
],
[
4.318044,
1.487066,
4.220053
],
[
4.225999,
4.348287,
4.349259
],
[
1.364264,
4.352861,
4.302779
]
] |
[
true,
true,
true
] |
Fe16
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Fe_1102",
"training_set_Fe_1103",
"training_set_Fe_1104",
"training_set_Fe_1105",
"training_set_Fe_1106",
"training_set_Fe_1689"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7275/MD_1036271277840533524447275.json
| null |
{"magnetic-moment": [[2.31944, 0.0, 0.0], [2.275105, 0.0, 0.0], [2.214802, 0.0, 0.0], [2.254275, 0.0, 0.0], [2.368488, 0.0, 0.0], [2.357902, 0.0, 0.0], [2.279175, 0.0, 0.0], [2.306224, 0.0, 0.0], [2.312828, 0.0, 0.0], [2.27179, 0.0, 0.0], [2.249786, 0.0, 0.0], [2.277001, 0.0, 0.0], [2.365913, 0.0, 0.0], [2.32158, 0.0, 0.0], [2.269049, 0.0, 0.0], [2.317852, 0.0, 0.0]], "hash": "10362712778405335244472756046782053162800700055922208850702557312150658081822199126307889193161487518963706552055688147950515971364264618775854499874837356", "id": "MD_1036271277840533524447275"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1002727784592270961314989
|
10027277845922709613149894906866762364547983700696198873472162105249759802409778495156913186150765148131098498010365031505505420707705345935233976251204523
| 2025-04-16T15:44:32
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.152484
|
[
[
-0.077079,
-0.386549,
-0.67454
],
[
-0.086924,
-0.323575,
0.181895
],
[
-0.781832,
0.440451,
0.152917
],
[
0.679271,
0.734274,
-0.422289
],
[
0.757449,
0.771757,
-0.003801
],
[
-0.696106,
0.430905,
-0.096348
],
[
0.435863,
0.057693,
0.178615
],
[
0.4169,
-0.361754,
-0.403033
],
[
0.380891,
-0.181412,
0.95609
],
[
0.04858,
0.285164,
0.121442
],
[
-0.114093,
-0.653013,
-0.270375
],
[
0.199831,
0.354793,
0.078714
],
[
-0.46569,
-0.799894,
-0.859422
],
[
-0.068119,
0.22368,
0.364855
],
[
-0.67399,
-0.411975,
0.414558
],
[
0.045047,
-0.180545,
0.280722
]
] |
[
[
0.004816391588679459,
-0.00042707526193856195,
0.00019140211885433598
],
[
-0.00042707526193856195,
0.005947265661161744,
0.0001055439193186859
],
[
0.00019140211885433598,
0.0001055439193186859,
0.004318880896255305
]
] | true
| null | null | null | null | null | 1.263053
| 0.727312
| null |
CO_2953137252167056051823036
|
29531372521670560518230369655777218744911847904677449426320634460555809299154352776046379342555270801652645726020948824531707699934356281053149737246774
|
12226741583036965235092266367951421743338843776737799700369479413842941422178641513956640053875316938434372318917613471647622795641723676100291672230786534
|
[
[
5.75659,
0,
0
],
[
0,
5.75659,
0
],
[
0,
0,
5.75659
]
] |
[
[
0.014522,
0.04032,
0.065239
],
[
2.891593,
0.028969,
-0.008268
],
[
0.047125,
2.841856,
-0.032505
],
[
-0.033655,
-0.064923,
2.940697
],
[
2.834545,
2.812382,
0.014332
],
[
2.932695,
-0.050603,
2.881634
],
[
2.82994,
2.867473,
2.840474
],
[
-0.049518,
2.910129,
2.926248
],
[
1.409904,
1.471615,
1.430743
],
[
4.291999,
1.452042,
1.492741
],
[
4.289351,
4.315889,
1.463613
],
[
1.447783,
4.246522,
1.47432
],
[
1.531656,
1.528547,
4.327805
],
[
4.272138,
1.466434,
4.230115
],
[
4.331719,
4.301152,
4.311341
],
[
1.49539,
4.298791,
4.268339
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_546",
"training_set_AlFe_547",
"training_set_AlFe_548",
"training_set_AlFe_549",
"training_set_AlFe_550",
"training_set_AlFe_1568"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5523/MD_1207941271074230717275523.json
| null |
{"magnetic-moment": [[-0.047727, 0.0, 0.0], [-0.049415, 0.0, 0.0], [-0.048989, 0.0, 0.0], [-0.049246, 0.0, 0.0], [2.437062, 0.0, 0.0], [2.457025, 0.0, 0.0], [2.561282, 0.0, 0.0], [2.443211, 0.0, 0.0], [1.912752, 0.0, 0.0], [1.958856, 0.0, 0.0], [1.991663, 0.0, 0.0], [1.981992, 0.0, 0.0], [1.908284, 0.0, 0.0], [1.951276, 0.0, 0.0], [1.953323, 0.0, 0.0], [1.972451, 0.0, 0.0]], "hash": "12079412710742307172755233668577202786464124738379127412014865744522681575968045031840276758685756359686625728611355261592690275033718576428811567604424351", "id": "MD_1207941271074230717275523"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1003231679737510801476585
|
1003231679737510801476585061270074145462456679020514044395248208079663369804318008405237903099920421276364322415911026107742363512843090983247033395914098
| 2025-04-16T18:33:38
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.956922
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.008164,
0.008164,
0.019953
],
[
-0.008164,
0.008164,
0.019953
],
[
-0.008164,
-0.008164,
0.019953
],
[
0.008164,
-0.008164,
0.019953
],
[
0.008164,
0.008164,
-0.019953
],
[
-0.008164,
0.008164,
-0.019953
],
[
-0.008164,
-0.008164,
-0.019953
],
[
0.008164,
-0.008164,
-0.019953
]
] |
[
[
-0.0018104183785628237,
0,
0
],
[
0,
-0.0018104183785628237,
0
],
[
0,
0,
-0.0036415398428962025
]
] | true
| null | null | null | null | null | 0.023053
| 0.011526
| null |
CO_3088662197856686417275439
|
3088662197856686417275439359848772736782396357954227880559294715596336479794516331518886047841977751106562044732870764349736657583171710994391417188907388
|
2643406751576325265392863353174409616307817414971962261647233973717629408975632658752828131970413706668436077622779936768409960242232485024731033798659651
|
[
[
5.651473,
0,
0
],
[
0,
5.651473,
0
],
[
0,
0,
5.930162
]
] |
[
[
0,
0,
0
],
[
0,
0,
2.965081
],
[
2.825736,
2.825736,
2.965081
],
[
2.825736,
0,
0
],
[
2.825736,
2.825736,
0
],
[
0,
2.825736,
0
],
[
2.825736,
0,
2.965081
],
[
0,
2.825736,
2.965081
],
[
1.426601,
1.426601,
1.451348
],
[
4.224872,
1.426601,
1.451348
],
[
4.224872,
4.224872,
1.451348
],
[
1.426601,
4.224872,
1.451348
],
[
1.426601,
1.426601,
4.478814
],
[
4.224872,
1.426601,
4.478814
],
[
4.224872,
4.224872,
4.478814
],
[
1.426601,
4.224872,
4.478814
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1737"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2523/MD_5977722859798731890832523.json
| null |
{"magnetic-moment": [[-0.066084, 0.0, 0.0], [-0.060111, 0.0, 0.0], [-0.064158, 0.0, 0.0], [2.426669, 0.0, 0.0], [2.471701, 0.0, 0.0], [2.426669, 0.0, 0.0], [2.421954, 0.0, 0.0], [2.421954, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0], [2.130494, 0.0, 0.0]], "hash": "5977722859798731890832523713667567990652153253167146561180104622331256391601511780534418592069673948480064610400811871620787392663903828506852897974272025", "id": "MD_5977722859798731890832523"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4902076569276009449082237
|
4902076569276009449082237703089574594984328310759620075115847212700681906805379096625778274016876864790323946430740725807478737016957979265565538544869245
| 2025-04-16T19:57:46
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,521.709348
|
[
[
-0.378475,
0.177737,
0.196616
],
[
-0.234023,
-0.025159,
-0.13644
],
[
0.376702,
0.091923,
0.110859
],
[
0.370221,
-0.074954,
0.135886
],
[
-0.303782,
-0.090974,
0.17404
],
[
-0.301185,
0.120214,
-0.142207
],
[
0.366161,
0.105292,
-0.135809
],
[
0.446951,
-0.112847,
-0.130042
],
[
-0.328072,
-0.079382,
-0.123011
],
[
0.072708,
0.025175,
-0.056993
],
[
0.097263,
-0.04103,
-0.059105
],
[
-0.186678,
0.019299,
-0.128116
],
[
-0.187943,
-0.02921,
0.086465
],
[
0.113732,
0.049385,
0.083451
],
[
0.165382,
-0.048649,
0.086701
],
[
-0.088961,
-0.086821,
0.037704
]
] |
[
[
0.013642010322860902,
-0.002004204753903247,
-0.0017125577569781002
],
[
-0.002004204753903247,
0.0101020385579702,
0.004689120976093574
],
[
-0.0017125577569781002,
0.004689120976093574,
0.010624808637826805
]
] | true
| null | null | null | null | null | 0.478968
| 0.288912
| null |
CO_9401631469177718437025738
|
9401631469177718437025738709297650734100017693537021076323162092576375546154407300348610474341298791737627688371233838648309573992459997081186608082400499
|
4205586001712945922366131371628788716843014847247866977624640216669119202317683933758434124079928683923808071091570161843007279659759515403743274105684809
|
[
[
5.714058,
0,
0
],
[
0.014292,
5.71404,
0
],
[
0.014292,
0.014256,
5.714035
]
] |
[
[
-0.038937,
-0.03884,
-0.038745
],
[
1.474595,
1.470912,
1.46725
],
[
2.869498,
-0.020302,
-0.020252
],
[
2.880348,
2.873152,
-0.015343
],
[
-0.013125,
2.86954,
-0.020252
],
[
-0.013125,
-0.013092,
2.869588
],
[
2.880348,
-0.008176,
2.873188
],
[
2.894004,
2.886775,
2.879588
],
[
-0.000971,
2.880359,
2.873188
],
[
4.280219,
1.452352,
1.448736
],
[
4.283662,
4.272961,
1.443879
],
[
1.463053,
4.276573,
1.448736
],
[
1.463053,
1.459398,
4.272955
],
[
4.283662,
1.454532,
4.269355
],
[
4.284297,
4.273595,
4.262956
],
[
1.465242,
4.280011,
4.269355
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1163",
"training_set_AlFe_1164",
"training_set_AlFe_1165",
"training_set_AlFe_1166",
"training_set_AlFe_1167",
"training_set_AlFe_1168",
"training_set_AlFe_1169",
"training_set_AlFe_1170",
"training_set_AlFe_1171",
"training_set_AlFe_1172",
"training_set_AlFe_1173",
"training_set_AlFe_1174",
"training_set_AlFe_1175",
"training_set_AlFe_1176"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4968/MD_4292665130854759185764968.json
| null |
{"magnetic-moment": [[-0.0526, 0.0, 0.0], [-0.0755, 0.0, 0.0], [1.8946, 0.0, 0.0], [2.3939, 0.0, 0.0], [2.1744, 0.0, 0.0], [2.2354, 0.0, 0.0], [2.2111, 0.0, 0.0], [2.2204, 0.0, 0.0], [2.1311, 0.0, 0.0], [1.963, 0.0, 0.0], [2.3673, 0.0, 0.0], [2.5471, 0.0, 0.0], [2.087, 0.0, 0.0], [2.0361, 0.0, 0.0], [2.0535, 0.0, 0.0], [2.2376, 0.0, 0.0]], "hash": "4292665130854759185764968814766158419513850152368139428998555615555893667844717153438030738077276585189398830580562222722516130032634080015398679091087713", "id": "MD_4292665130854759185764968"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4909093732989411135863597
|
4909093732989411135863597380726594269950463733498798743223261522310416336475729760428212818204507698241848523859094490202970799567721340427610008208688460
| 2025-04-16T16:52:26
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.587119
|
[
[
-0.098989,
-0.445587,
0.285145
],
[
0.000008,
0.257033,
-0.572098
],
[
0.613802,
-0.387322,
0.699879
],
[
-0.157583,
0.329931,
1.022667
],
[
-0.667859,
-0.327097,
0.41865
],
[
1.056245,
0.06936,
0.322299
],
[
-0.049727,
-0.531366,
-0.155956
],
[
-0.564328,
0.229213,
0.085888
],
[
-0.236287,
-0.196563,
-0.657037
],
[
0.309965,
0.017282,
0.655879
],
[
-0.314036,
0.289489,
-0.234608
],
[
-0.075566,
0.474141,
-0.670704
],
[
-0.004415,
0.682696,
-0.1801
],
[
-0.549595,
0.100539,
-0.528143
],
[
0.533765,
-0.380718,
-0.527331
],
[
0.204599,
-0.181032,
0.035571
]
] |
[
[
0.007347754203354807,
-0.001115632307196877,
0.00011811431869821478
],
[
-0.001115632307196877,
0.005905990561312278,
0.00017954949302428368
],
[
0.00011811431869821478,
0.00017954949302428368,
0.004557593654283837
]
] | true
| null | null | null | null | null | 1.106499
| 0.734105
| null |
CO_1090643579169633101658035
|
10906435791696331016580354928483235810155394371005579080468294423867368194402360531892861842458697042050308099782055669189882921259439704238054186429758569
|
6096833899128025743098935762568826764905461232614384228629865380736997027886101003133545313479035325885754337433316659912110526292490688602630843249378531
|
[
[
5.657917,
0,
0
],
[
0,
5.657917,
0
],
[
0,
0,
5.901219
]
] |
[
[
0.047563,
0.033921,
0.028911
],
[
-0.017415,
-0.012612,
3.020185
],
[
2.810683,
2.871053,
2.93503
],
[
2.831221,
-0.044379,
-0.062571
],
[
2.855211,
2.863132,
-0.045259
],
[
-0.063884,
2.823244,
-0.015861
],
[
2.854419,
0.047142,
2.968844
],
[
0.04915,
2.775265,
2.969434
],
[
1.475754,
1.436658,
1.511833
],
[
4.175995,
1.418553,
1.379882
],
[
4.291813,
4.204568,
1.48634
],
[
1.410519,
4.189914,
1.515374
],
[
1.457366,
1.367688,
4.475779
],
[
4.273538,
1.430095,
4.508826
],
[
4.190875,
4.26771,
4.49962
],
[
1.395525,
4.231103,
4.459669
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_416",
"training_set_AlFe_417",
"training_set_AlFe_418",
"training_set_AlFe_419",
"training_set_AlFe_420",
"training_set_AlFe_1542"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3466/MD_4189865010835201201213466.json
| null |
{"magnetic-moment": [[-0.06461, 0.0, 0.0], [-0.058608, 0.0, 0.0], [-0.063202, 0.0, 0.0], [2.381702, 0.0, 0.0], [2.46622, 0.0, 0.0], [2.411935, 0.0, 0.0], [2.403327, 0.0, 0.0], [2.413106, 0.0, 0.0], [2.14245, 0.0, 0.0], [2.173952, 0.0, 0.0], [2.13955, 0.0, 0.0], [2.137473, 0.0, 0.0], [2.068938, 0.0, 0.0], [2.068896, 0.0, 0.0], [2.025686, 0.0, 0.0], [2.059163, 0.0, 0.0]], "hash": "4189865010835201201213466555867873201661610081441565222720463408933502391546441167911039788297979796611511850494775933580564586418831484788098934561687226", "id": "MD_4189865010835201201213466"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4909970161582359701221264
|
4909970161582359701221264581235178933797919022180999735476209024934566790792355476773102815198077441944188444934931238811572064481303807556097689975419575
| 2025-04-16T20:33:59
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -30,881.61567
|
[
[
-0.100695,
0.078185,
-0.039697
],
[
-0.009158,
-0.14804,
0.074158
],
[
-0.015795,
0.145406,
-0.09773
],
[
0.079348,
0.039595,
-0.061292
],
[
0.074273,
-0.039957,
-0.067337
],
[
0.066166,
0.147521,
-0.177613
],
[
-0.006967,
-0.076304,
-0.043839
],
[
-0.019752,
-0.091019,
-0.054477
],
[
0.021061,
-0.114525,
0.063648
],
[
0.053006,
-0.049246,
0.071837
],
[
-0.088342,
0.089508,
0.069463
],
[
0.022592,
0.019182,
-0.132634
],
[
-0.083272,
0.068598,
-0.080313
],
[
0.028245,
-0.005525,
0.121729
],
[
0.026418,
0.007048,
0.157194
],
[
-0.047128,
-0.070426,
0.196904
]
] |
[
[
0.03972878468805578,
0.00019953480524536186,
-0.00009131327851167207
],
[
0.00019953480524536186,
0.03979290995281511,
-0.00007886146780553497
],
[
-0.00009131327851167207,
-0.00007886146780553497,
0.03978178758355279
]
] | true
| null | null | null | null | null | 0.240181
| 0.142192
| null |
CO_3566982917512156369958814
|
3566982917512156369958814639212619784187794404584829640000757582621248744344354384858762371701637335480771176320821391119456457512243212638967774802227528
|
10079812432739894671099263633761237728435887217082191946710056674403327437720744143287955571194785093768344400667012820511930810583025177547511442935060484
|
[
[
5.662149,
0,
0
],
[
0,
5.662149,
0
],
[
0,
0,
5.662149
]
] |
[
[
0.008235,
-0.005886,
0.001165
],
[
2.83215,
0.010852,
-0.003853
],
[
2.828017,
2.824563,
0.006139
],
[
-0.008386,
2.825469,
-0.001923
],
[
-0.011319,
0.010362,
2.836
],
[
2.823657,
-0.009185,
2.837076
],
[
-0.001795,
2.835434,
2.837246
],
[
2.831641,
2.838605,
2.833452
],
[
1.430882,
1.44481,
1.435015
],
[
4.220679,
1.438412,
1.43275
],
[
4.23223,
4.223114,
1.426748
],
[
1.42907,
4.226228,
1.444358
],
[
1.439601,
1.43309,
4.230927
],
[
4.219433,
1.437167,
4.215526
],
[
4.222038,
4.226341,
4.218188
],
[
1.437053,
4.231267,
4.21496
]
] |
[
true,
true,
true
] |
Al7Fe9
|
Al7Fe9
|
A9B7
|
[
"Al",
"Fe"
] |
[
0.4375,
0.5625
] |
[
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1917",
"training_set_AlFe_1923",
"training_set_AlFe_1929",
"training_set_AlFe_1935",
"training_set_AlFe_1941",
"training_set_AlFe_2003"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2626/MD_1288381996682483104642626.json
| null |
{"magnetic-moment": [[-0.0096, 0.0, 0.0], [-0.014867, 0.0, 0.0], [-0.011226, 0.0, 0.0], [-0.014865, 0.0, 0.0], [-0.014878, 0.0, 0.0], [-0.011195, 0.0, 0.0], [-0.011173, 0.0, 0.0], [2.030364, 0.0, 0.0], [0.489048, 0.0, 0.0], [0.470324, 0.0, 0.0], [0.500838, 0.0, 0.0], [0.52128, 0.0, 0.0], [0.442431, 0.0, 0.0], [0.425517, 0.0, 0.0], [0.459224, 0.0, 0.0], [0.476581, 0.0, 0.0]], "hash": "12883819966824831046426268304338156324975736361613328287008387919531992719095179077202116779444345289243347370991426744487732135502567052188700351202151139", "id": "MD_1288381996682483104642626"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1002134999463953819571600
|
10021349994639538195716003349225413370190471507513208073555613717264702429929992014047092366822215586396344387644470909890890651311373009637569446948906084
| 2025-04-16T21:22:14
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -37,538.236227
|
[
[
-0.068817,
0.127445,
0.130654
],
[
-0.201054,
0.124031,
0.039583
],
[
-0.011935,
-0.04933,
0.116672
],
[
0.068751,
-0.033423,
0.13898
],
[
-0.231342,
0.041763,
0.08674
],
[
-0.044456,
-0.013813,
0.03759
],
[
-0.113865,
-0.01353,
-0.173203
],
[
0.22539,
0.281082,
0.097978
],
[
0.026985,
0.147729,
0.18156
],
[
-0.144737,
-0.291472,
-0.133526
],
[
0.021095,
-0.2086,
-0.009141
],
[
0.086177,
-0.134489,
-0.120991
],
[
0.163162,
-0.015875,
0.061212
],
[
-0.010399,
0.199762,
0.144028
],
[
0.066604,
-0.11504,
-0.252989
],
[
0.168442,
-0.046241,
-0.345146
]
] |
[
[
-0.03182690930450506,
-0.00042273741309607304,
-0.0006293688142175642
],
[
-0.00042273741309607304,
-0.03232132420840278,
0.0001985548883125982
],
[
-0.0006293688142175642,
0.0001985548883125982,
-0.032228076062062086
]
] | true
| null | null | null | null | null | 0.386829
| 0.231478
| null |
CO_5497230898049115904258431
|
5497230898049115904258431656681878842807956379676417619866653995976311790256226991932593688618249994076111461857983505268488779558374816561584842285351367
|
2810421966332571737771547181527914063790678279779512652353469502239767740723470569135362547569173446569551511103772977085376244698155451445511475180485291
|
[
[
5.800762,
0,
0
],
[
0,
5.800762,
0
],
[
0,
0,
5.800762
]
] |
[
[
0.005949,
-0.00352,
-0.022201
],
[
2.922424,
0.002924,
-0.015099
],
[
-0.004631,
2.897771,
-0.012773
],
[
-0.008198,
-0.008293,
2.879034
],
[
2.923874,
2.903282,
2.89052
],
[
2.905834,
2.893072,
-0.010588
],
[
2.909604,
-0.003581,
2.922192
],
[
-0.023026,
2.874974,
2.879208
],
[
1.462604,
1.431802,
1.43215
],
[
4.358345,
1.479194,
1.460226
],
[
4.338158,
4.367336,
1.444912
],
[
1.455817,
4.362927,
1.464692
],
[
1.437545,
1.461328,
4.32035
],
[
4.351442,
1.431164,
4.314549
],
[
4.343669,
4.354864,
4.368554
],
[
1.438821,
4.333169,
4.36548
]
] |
[
true,
true,
true
] |
Al5Fe11
|
Al5Fe11
|
A11B5
|
[
"Al",
"Fe"
] |
[
0.3125,
0.6875
] |
[
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1607",
"training_set_AlFe_709",
"training_set_AlFe_710",
"training_set_AlFe_711",
"training_set_AlFe_712",
"training_set_AlFe_713"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4811/MD_9525308595696568698724811.json
| null |
{"magnetic-moment": [[-0.0635, 0.0, 0.0], [-0.0426, 0.0, 0.0], [-0.0478, 0.0, 0.0], [-0.0431, 0.0, 0.0], [-0.0617, 0.0, 0.0], [2.6746, 0.0, 0.0], [2.8516, 0.0, 0.0], [2.6571, 0.0, 0.0], [1.6785, 0.0, 0.0], [1.5746, 0.0, 0.0], [1.9395, 0.0, 0.0], [1.9929, 0.0, 0.0], [2.0122, 0.0, 0.0], [1.7212, 0.0, 0.0], [1.9836, 0.0, 0.0], [1.9989, 0.0, 0.0]], "hash": "9525308595696568698724811352721350520114089285592857366969915909189111002503896371329185334699012722530239830367877274678564631217775520287083640242676486", "id": "MD_9525308595696568698724811"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1002171507633551968382937
|
10021715076335519683829376282319497595750887394816378521965875309827845568087421160420197800800867621576500236354334262810126989808760768836512124798633266
| 2025-04-16T20:34:36
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -30,881.144912
|
[
[
-0.51545,
0.144237,
-0.753465
],
[
0.345237,
-0.980076,
-0.970022
],
[
-0.72611,
0.693953,
0.07783
],
[
0.219801,
-0.595848,
-0.613471
],
[
-0.165289,
0.421292,
-0.508618
],
[
-0.165003,
-0.154042,
-0.675828
],
[
-0.479987,
-0.744378,
-0.592875
],
[
-0.693332,
-0.684434,
-0.931969
],
[
-0.67123,
0.807954,
1.119818
],
[
0.566315,
0.332896,
1.05085
],
[
0.328552,
-0.007294,
0.351449
],
[
0.573016,
-0.638648,
0.773749
],
[
-0.386215,
0.374878,
0.53871
],
[
0.978976,
0.510101,
0.095285
],
[
0.586306,
0.812185,
0.336721
],
[
0.20441,
-0.292775,
0.701835
]
] |
[
[
0.011629217252400442,
0.0009820452873755977,
0.0017352643671780634
],
[
0.0009820452873755977,
0.013102213406108891,
0.0030739869350613854
],
[
0.0017352643671780634,
0.0030739869350613854,
0.009044040346041728
]
] | true
| null | null | null | null | null | 1.53536
| 1.010529
| null |
CO_8697684872966168549721420
|
8697684872966168549721420932008647843915906888053590369154282212873362786592031288133063025371163652474890660227305017588984391303812495978479464961144898
|
13355105356715795316579860325203599301617614936278553324450724460398973669178577412042935279133091914832513993319954644285454864790151069794775234034235106
|
[
[
5.719342,
0,
0
],
[
0,
5.719342,
0
],
[
0,
0,
5.719342
]
] |
[
[
0.022399,
0.004345,
0.05348
],
[
2.838853,
0.06178,
0.058486
],
[
2.88884,
2.794757,
-0.008731
],
[
-0.00632,
2.905311,
0.057588
],
[
-0.014966,
-0.048131,
2.91063
],
[
2.88455,
-0.009853,
2.901537
],
[
0.063393,
2.922641,
2.896332
],
[
2.915949,
2.92001,
2.921268
],
[
1.489317,
1.39775,
1.400095
],
[
4.246326,
1.423144,
1.399923
],
[
4.223391,
4.270576,
1.414679
],
[
1.433153,
4.335204,
1.383109
],
[
1.475991,
1.414336,
4.21201
],
[
4.219159,
1.404327,
4.26051
],
[
4.218358,
4.210465,
4.286304
],
[
1.454943,
4.306379,
4.25662
]
] |
[
true,
true,
true
] |
Al7Fe9
|
Al7Fe9
|
A9B7
|
[
"Al",
"Fe"
] |
[
0.4375,
0.5625
] |
[
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1977",
"training_set_AlFe_1978",
"training_set_AlFe_1979",
"training_set_AlFe_1980",
"training_set_AlFe_1981",
"training_set_AlFe_2011"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4126/MD_4939561354975016735184126.json
| null |
{"magnetic-moment": [[-0.011878, 0.0, 0.0], [-0.018786, 0.0, 0.0], [-0.015577, 0.0, 0.0], [-0.018459, 0.0, 0.0], [-0.018336, 0.0, 0.0], [-0.015326, 0.0, 0.0], [-0.016146, 0.0, 0.0], [2.116846, 0.0, 0.0], [0.738797, 0.0, 0.0], [0.615841, 0.0, 0.0], [0.550034, 0.0, 0.0], [0.629635, 0.0, 0.0], [0.693287, 0.0, 0.0], [0.563867, 0.0, 0.0], [0.454604, 0.0, 0.0], [0.525123, 0.0, 0.0]], "hash": "4939561354975016735184126365459794466401021188959881145192116958831380770656553554554823256454978093925805595011808604312802833522191955342308911437669073", "id": "MD_4939561354975016735184126"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1002325901668246743097605
|
10023259016682467430976055514900640816402474321938745524264153376092422813484938206335584730539916914310870033496852976320510468965972114878689885088001539
| 2025-04-16T21:44:51
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.737899
|
[
[
0.015537,
0.015309,
0
],
[
-0.015535,
0.015301,
0
],
[
-0.015529,
-0.015306,
0
],
[
0.01553,
-0.015314,
0
],
[
0.000061,
-0.000061,
-0.002737
],
[
0.000061,
-0.000061,
0.002737
],
[
0.00218,
-0.002379,
0
],
[
-0.002221,
0.002413,
0
],
[
-0.002257,
-0.002446,
0
],
[
0.002255,
0.002459,
0
],
[
-0.000036,
-0.000048,
-0.002214
],
[
-0.000037,
0.00006,
-0.012579
],
[
0.000032,
0.00003,
-0.002332
],
[
-0.000036,
-0.000048,
0.002214
],
[
-0.000037,
0.00006,
0.012579
],
[
0.000032,
0.00003,
0.002332
]
] |
[
[
-0.0006869342528855855,
-4.6187167531536104e-7,
0
],
[
-4.6187167531536104e-7,
-0.0006825027814062084,
0
],
[
0,
0,
-0.0025011349859786944
]
] | true
| null | null | null | null | null | 0.021812
| 0.008758
| null |
CO_2144821885952521918310828
|
2144821885952521918310828503321280756598128617568699086212423185404642303699745163569059687422719810897691820523173559717106074132464844095438787270105222
|
2757598598169977300979543912421322221803944047497770386116519351148704516784534545769453447913796283726229702181787016888814946474461222084225990503253087
|
[
[
5.830927,
0.000002,
0
],
[
0.000002,
5.830842,
0
],
[
0,
0,
5.843664
]
] |
[
[
-0.088834,
-0.088804,
0
],
[
3.004269,
-0.088803,
0
],
[
3.00427,
3.004226,
0
],
[
-0.088833,
3.004225,
0
],
[
1.457732,
1.457711,
1.587548
],
[
1.457732,
1.457711,
4.256116
],
[
2.956105,
-0.040611,
2.921832
],
[
-0.040635,
2.956062,
2.921832
],
[
-0.040632,
-0.040611,
2.921832
],
[
2.956106,
2.956005,
2.921832
],
[
4.373196,
1.457712,
1.516314
],
[
4.373197,
4.373133,
1.574049
],
[
1.457733,
4.373132,
1.516314
],
[
4.373196,
1.457712,
4.32735
],
[
4.373197,
4.373133,
4.269614
],
[
1.457733,
4.373132,
4.32735
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1796"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3732/MD_2415040122355558629693732.json
| null |
{"magnetic-moment": [[-0.038474, 0.0, 0.0], [-0.038474, 0.0, 0.0], [-0.038474, 0.0, 0.0], [-0.038474, 0.0, 0.0], [-0.029225, 0.0, 0.0], [-0.029225, 0.0, 0.0], [2.315381, 0.0, 0.0], [2.315354, 0.0, 0.0], [2.315366, 0.0, 0.0], [2.315366, 0.0, 0.0], [1.991508, 0.0, 0.0], [1.852377, 0.0, 0.0], [1.991617, 0.0, 0.0], [1.991508, 0.0, 0.0], [1.852377, 0.0, 0.0], [1.991617, 0.0, 0.0]], "hash": "2415040122355558629693732998087531766970020403317854046001615998997438775144888777949973899627932117681082915040138265087034920072690647777810888369333834", "id": "MD_2415040122355558629693732"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1002367676916681306809045
|
10023676769166813068090454703023255208705861465500881260606637159109922727399433069754751592121251552895390595821387886500642151083806104775306740284177453
| 2025-04-17T18:06:06
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -37,537.906425
|
[
[
0.163052,
-0.155062,
0.116684
],
[
-0.007572,
-0.082598,
-0.287834
],
[
-0.068151,
-0.06113,
0.149645
],
[
-0.208683,
0.203848,
-0.002704
],
[
-0.161577,
-0.210922,
-0.04905
],
[
-0.211353,
-0.166015,
-0.196964
],
[
-0.171108,
-0.06942,
-0.162193
],
[
0.009078,
-0.214079,
-0.003964
],
[
0.126413,
0.016274,
0.010007
],
[
0.016411,
0.394832,
0.151849
],
[
0.310729,
0.031147,
0.256675
],
[
-0.019327,
-0.163372,
-0.133231
],
[
0.071562,
0.329901,
0.157206
],
[
-0.08553,
0.137335,
0.052752
],
[
0.15379,
-0.254294,
0.085743
],
[
0.082266,
0.263553,
-0.144622
]
] |
[
[
-0.017381323406214066,
-0.0008638061384948652,
-0.0008526837692325412
],
[
-0.0008638061384948652,
-0.018969026014638,
-0.001333991503965903
],
[
-0.0008526837692325412,
-0.001333991503965903,
-0.017027904193470056
]
] | true
| null | null | null | null | null | 0.423344
| 0.275894
| null |
CO_6690327316720761498579646
|
6690327316720761498579646545669294544690496245339241321820171748218771506801946674879681947565065533204428589730548611175228545798202110055445376131146022
|
6577805808843350065258803960820595829830966692651067012587221737899661677347640365601467078540844402291589599922706000539037739134400672730175256150281108
|
[
[
5.837386,
0,
0
],
[
0,
5.837386,
0
],
[
0,
0,
5.837386
]
] |
[
[
-0.058044,
-0.016292,
-0.063989
],
[
2.959496,
2.966326,
-0.020584
],
[
2.961773,
-0.045193,
2.938832
],
[
-0.030909,
2.936088,
2.944903
],
[
1.487308,
1.478785,
1.459055
],
[
2.959321,
-0.00302,
-0.014336
],
[
-0.004994,
2.946421,
-0.004544
],
[
-0.030634,
-0.001902,
2.932119
],
[
2.921437,
2.939999,
2.934279
],
[
4.369225,
1.433253,
1.438624
],
[
4.352764,
4.371793,
1.43337
],
[
1.454268,
4.403899,
1.466176
],
[
1.467927,
1.433837,
4.354515
],
[
4.368992,
1.464659,
4.35971
],
[
4.358893,
4.378798,
4.358192
],
[
1.448197,
4.348911,
4.391465
]
] |
[
true,
true,
true
] |
Al5Fe11
|
Al5Fe11
|
A11B5
|
[
"Al",
"Fe"
] |
[
0.3125,
0.6875
] |
[
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1622",
"training_set_AlFe_783",
"training_set_AlFe_784",
"training_set_AlFe_785",
"training_set_AlFe_786",
"training_set_AlFe_787"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1649/MD_4610538557049972753171649.json
| null |
{"magnetic-moment": [[-0.0406, 0.0, 0.0], [-0.0409, 0.0, 0.0], [-0.0446, 0.0, 0.0], [-0.0454, 0.0, 0.0], [-0.041, 0.0, 0.0], [2.5956, 0.0, 0.0], [2.4923, 0.0, 0.0], [2.7342, 0.0, 0.0], [2.1535, 0.0, 0.0], [2.1147, 0.0, 0.0], [2.3324, 0.0, 0.0], [1.9436, 0.0, 0.0], [2.2425, 0.0, 0.0], [2.092, 0.0, 0.0], [2.3513, 0.0, 0.0], [2.2862, 0.0, 0.0]], "hash": "4610538557049972753171649552738518685827514541997455935172658667116428259455351959017678321560218694221056434133417352901647250770159031003680975439444255", "id": "MD_4610538557049972753171649"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1001201630110926428063236
|
1001201630110926428063236295320168790777434489977577655130985082426692906412066578941339152823526785080576801120888929752399993342596450593989299792364294
| 2025-04-16T19:57:50
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,550.537448
|
[
[
-0.573069,
0.941452,
1.16833
],
[
0.508154,
0.380738,
-0.986146
],
[
-0.173038,
-0.142423,
0.18755
],
[
0.304024,
0.301078,
0.562012
],
[
0.207447,
-0.581137,
-0.087508
],
[
-0.395265,
0.183776,
0.47298
],
[
-0.160304,
0.660869,
-0.817573
],
[
-1.138307,
-0.809871,
-0.431447
],
[
-0.149221,
-0.15705,
-0.528269
],
[
0.515225,
-0.67859,
-0.39128
],
[
0.319369,
0.511063,
0.330188
],
[
0.630115,
-0.013227,
0.535983
],
[
-0.083417,
-0.791606,
-0.372678
],
[
-0.670194,
0.287617,
0.134995
],
[
-0.216448,
-0.29311,
0.385632
],
[
1.074929,
0.20042,
-0.16277
]
] |
[
[
-0.015216605762120479,
0.0058528753186510105,
0.0057468632861478845
],
[
0.0058528753186510105,
-0.0138880693371306,
0.003242988277662927
],
[
0.0057468632861478845,
0.003242988277662927,
-0.01518366307695407
]
] | true
| null | null | null | null | null | 1.606155
| 0.865582
| null |
CO_1194881955186952464982304
|
11948819551869524649823047083246626160842506654597085666239960722319016327704408662623393468400933649086290488621773005039417276259433931412887856371766597
|
8559906331805203776937583430781020280505363105021060361826274011100035058952589766371563122982524256252732235976671696778066863063375883417148344660145420
|
[
[
5.918931,
0,
0
],
[
0,
5.918931,
0
],
[
0,
0,
5.918931
]
] |
[
[
0.08283,
-0.078728,
-0.080024
],
[
2.966213,
2.874055,
0.073708
],
[
3.003976,
0.004269,
2.898145
],
[
0.008719,
2.994032,
2.894061
],
[
4.520879,
1.522053,
1.494057
],
[
1.562124,
4.434404,
1.391245
],
[
1.496898,
1.420958,
4.489923
],
[
4.498802,
4.503537,
4.471101
],
[
3.02481,
0.084771,
0.076579
],
[
-0.054934,
3.043337,
0.019194
],
[
-0.008564,
-0.084185,
2.894239
],
[
2.871925,
2.968285,
2.915133
],
[
1.459016,
1.544545,
1.510985
],
[
4.495902,
4.436653,
1.415157
],
[
4.476369,
1.51282,
4.364324
],
[
1.398584,
4.384507,
4.432036
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1660",
"training_set_AlFe_970",
"training_set_AlFe_971",
"training_set_AlFe_972"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2294/MD_3320533437402408119232294.json
| null |
{"magnetic-moment": [[-0.0295, 0.0, 0.0], [-0.027, 0.0, 0.0], [-0.0266, 0.0, 0.0], [-0.0267, 0.0, 0.0], [-0.0303, 0.0, 0.0], [-0.0285, 0.0, 0.0], [-0.0288, 0.0, 0.0], [-0.0273, 0.0, 0.0], [2.1654, 0.0, 0.0], [1.9705, 0.0, 0.0], [2.0149, 0.0, 0.0], [2.2332, 0.0, 0.0], [2.1344, 0.0, 0.0], [1.8427, 0.0, 0.0], [2.2319, 0.0, 0.0], [2.2084, 0.0, 0.0]], "hash": "3320533437402408119232294645680651698874472469452861093781909881406536099395344495616225867995153999937238158261253821587259163767445534760480252921405286", "id": "MD_3320533437402408119232294"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4934983409283325695989458
|
4934983409283325695989458718022028534584527816879161982461773410833466045667515888441094373258278910651843581548636726426768118460010924962812823426249080
| 2025-04-17T18:16:17
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -915.04216
|
[
[
-0.02954,
-0.018222,
0.01803
],
[
-0.012591,
-0.02929,
0.063508
],
[
0.01531,
-0.006496,
-0.047281
],
[
-0.057645,
-0.055199,
-0.031494
],
[
-0.040573,
0.050376,
-0.071214
],
[
0.013669,
-0.038962,
-0.029995
],
[
0.042653,
0.048381,
-0.005309
],
[
-0.063715,
0.025452,
-0.020316
],
[
-0.033806,
-0.040118,
0.026102
],
[
0.043801,
0.020752,
0.015922
],
[
0.011788,
0.012249,
0.081034
],
[
0.027559,
0.012001,
0.044066
],
[
0.005991,
0.046023,
0.016463
],
[
0.053359,
0.047476,
-0.037747
],
[
0.014334,
-0.044421,
-0.022447
],
[
0.009405,
-0.030004,
0.000678
]
] |
[
[
-0.02136741951889553,
-0.00010365274205354326,
-0.000011596723955891094
],
[
-0.00010365274205354326,
-0.020612459058046942,
-0.0001449840154851422
],
[
-0.000011596723955891094,
-0.0001449840154851422,
-0.020969966459268408
]
] | true
| null | null | null | null | null | 0.096205
| 0.061789
| null |
CO_2686945482733319032880870
|
2686945482733319032880870671245470238002746550984429825458553508591816968611203765725940619458893135451169856204624270968933063833744594346040554283032601
|
11388410981101418569102796729535906070547481306679415204139008757379388602199973631212440507932152923145347649242866038427706699913044552344187792970067772
|
[
[
6.528307,
0,
0
],
[
0,
6.528307,
0
],
[
0,
0,
6.528307
]
] |
[
[
0.007637,
0.012673,
0.003753
],
[
3.263174,
0.004058,
-0.012622
],
[
3.264154,
3.272118,
0.007324
],
[
0.007494,
3.274142,
0.006011
],
[
0.012378,
-0.010887,
3.277014
],
[
3.253969,
0.005141,
3.268332
],
[
3.253774,
3.256581,
3.272836
],
[
0.011672,
3.253186,
3.274468
],
[
1.644285,
1.644415,
1.624047
],
[
4.88461,
1.625222,
1.635406
],
[
4.895121,
4.896557,
1.62013
],
[
1.62594,
4.894925,
1.623721
],
[
1.630249,
1.62359,
4.901322
],
[
4.884741,
1.622154,
4.908373
],
[
4.895055,
4.907851,
4.900213
],
[
1.630314,
4.902693,
4.901192
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1019",
"training_set_Al_1020",
"training_set_Al_1021",
"training_set_Al_1022",
"training_set_Al_1023",
"training_set_Al_1671"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7169/MD_1260911881453043592457169.json
| null |
{"magnetic-moment": [[-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], "hash": "12609118814530435924571691746563544592732536114915820798748142460022280498825323543230958643473734142267686632658981395501692289077822666699989946519050565", "id": "MD_1260911881453043592457169"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4936207880016662252161664
|
4936207880016662252161664808137535006787629964772671855048926259599901042099187187115218050419246921965378875645453350044163243695089709628650084974606357
| 2025-04-16T15:43:19
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -54,179.562853
|
[
[
0.030738,
-0.06635,
0.453761
],
[
-0.089519,
0.147892,
0.230477
],
[
0.143307,
0.361689,
-0.100827
],
[
0.289678,
0.264463,
0.068139
],
[
-0.146595,
0.108546,
-0.523058
],
[
0.167612,
-0.194991,
0.120941
],
[
-0.184747,
0.156669,
0.020935
],
[
0.307471,
0.126657,
0.172356
],
[
-0.441293,
-0.135414,
-0.099905
],
[
0.182118,
-0.381964,
-0.310027
],
[
0.180619,
-0.197702,
-0.357275
],
[
-0.036423,
-0.120124,
0.061884
],
[
-0.176745,
0.318002,
0.289859
],
[
0.262729,
0.266308,
-0.020523
],
[
-0.215361,
-0.306734,
0.175599
],
[
-0.273591,
-0.346947,
-0.182337
]
] |
[
[
0.049868578134728454,
0.00010770348147624151,
-0.00015561330552652138
],
[
0.00010770348147624151,
0.04968656948710857,
0.00008177625256732245
],
[
-0.00015561330552652138,
0.00008177625256732245,
0.050052222057739314
]
] | true
| null | null | null | null | null | 0.553951
| 0.394908
| null |
CO_3053674550307882989650339
|
3053674550307882989650339374884435251679638648042200979606266729649859292475223493268510221722672097294991702759309053796101377632142318037340918999962852
|
4670653048981642891903350623834788656357044657666428143414151692622643571796988704011717654462609969020833983633985445936127457816437613065950607817595994
|
[
[
5.603858,
0,
0
],
[
0,
5.603858,
0
],
[
0,
0,
5.603858
]
] |
[
[
0.00012,
0.011081,
-0.020683
],
[
2.812128,
-0.014559,
-0.008677
],
[
2.789825,
2.77929,
0.008497
],
[
-0.027867,
2.781139,
-0.007664
],
[
0.020177,
-0.005347,
2.829892
],
[
2.78607,
0.010683,
2.780466
],
[
2.808037,
2.807645,
2.80305
],
[
-0.014799,
2.798399,
2.789769
],
[
1.422091,
1.410323,
1.400853
],
[
4.195104,
1.423716,
1.427415
],
[
4.193367,
4.229288,
1.425622
],
[
1.389981,
4.210011,
1.389028
],
[
1.411164,
1.38292,
4.176836
],
[
4.178349,
1.378101,
4.200372
],
[
4.219986,
4.219425,
4.190509
],
[
1.42366,
4.213037,
4.217296
]
] |
[
true,
true,
true
] |
Fe16
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Fe_1114",
"training_set_Fe_1115",
"training_set_Fe_1116",
"training_set_Fe_1117",
"training_set_Fe_1118",
"training_set_Fe_1692"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9488/MD_1384543938784500859779488.json
| null |
{"magnetic-moment": [[2.214885, 0.0, 0.0], [2.16676, 0.0, 0.0], [2.212433, 0.0, 0.0], [2.260166, 0.0, 0.0], [2.168562, 0.0, 0.0], [2.122231, 0.0, 0.0], [2.172037, 0.0, 0.0], [2.214437, 0.0, 0.0], [2.187028, 0.0, 0.0], [2.178628, 0.0, 0.0], [2.210715, 0.0, 0.0], [2.220252, 0.0, 0.0], [2.172529, 0.0, 0.0], [2.167568, 0.0, 0.0], [2.192753, 0.0, 0.0], [2.201549, 0.0, 0.0]], "hash": "1384543938784500859779488111393244990302546638163308758095801110114503570002899597610128001587596177120592821046697023758398237981836626275146965092767931", "id": "MD_1384543938784500859779488"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4939631309928054795135822
|
4939631309928054795135822853789329990393638907452543010602584422589758771113304746630428274137288897780333022073226085967023400188530093381619779945519927
| 2025-04-16T16:29:57
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,551.281952
|
[
[
0.012569,
-0.003353,
-0.001342
],
[
-0.012635,
0.003337,
-0.001337
],
[
-0.012643,
-0.003348,
0.001333
],
[
0.012608,
0.003354,
0.001342
],
[
-0.011566,
-0.003447,
-0.005665
],
[
0.011611,
0.003441,
-0.005641
],
[
0.011633,
-0.003439,
0.005656
],
[
-0.011557,
0.003453,
0.005665
],
[
-0.003586,
-0.000944,
-0.000407
],
[
0.003802,
0.001023,
-0.000415
],
[
0.003841,
-0.00104,
0.000414
],
[
-0.003746,
0.00099,
0.000409
],
[
0.003498,
-0.00104,
-0.001692
],
[
-0.003606,
0.001094,
-0.001774
],
[
-0.003639,
-0.0011,
0.001797
],
[
0.003415,
0.001018,
0.001656
]
] |
[
[
-0.00008997759555873305,
1.3731320076943167e-7,
-4.369056388118281e-8
],
[
1.3731320076943167e-7,
-0.00009519549718797144,
4.4314714793771134e-7
],
[
-4.369056388118281e-8,
4.4314714793771134e-7,
-0.00009493335380468436
]
] | true
| null | null | null | null | null | 0.013384
| 0.008612
| null |
CO_3029726235285470713870761
|
3029726235285470713870761515008640536105021097825298006532023265962887752679966484262350818720464817284389334933821871071512634023803606496010287339337331
|
12517413238162437923646134350775026491004973986209990302067230060539784626273365871531231770478544281573203545814771977829533981006705880041523267630240211
|
[
[
5.860327,
0,
0
],
[
0,
5.860327,
0
],
[
0,
0,
5.860327
]
] |
[
[
0,
0,
0
],
[
2.930164,
2.930164,
0
],
[
2.930164,
0,
2.930164
],
[
0,
2.930164,
2.930164
],
[
4.395245,
1.465082,
1.465082
],
[
1.465082,
4.395245,
1.465082
],
[
1.465082,
1.465082,
4.395245
],
[
4.395245,
4.395245,
4.395245
],
[
2.930164,
0,
0
],
[
0,
2.930164,
0
],
[
0,
0,
2.930164
],
[
2.930164,
2.930164,
2.930164
],
[
1.465082,
1.465082,
1.465082
],
[
4.395245,
4.395245,
1.465082
],
[
4.395245,
1.465082,
4.395245
],
[
1.465082,
4.395245,
4.395245
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1401",
"training_set_AlFe_1402",
"training_set_AlFe_1403",
"training_set_AlFe_1404",
"training_set_AlFe_1405",
"training_set_AlFe_1406",
"training_set_AlFe_1407",
"training_set_AlFe_1408",
"training_set_AlFe_1409",
"training_set_AlFe_1410",
"training_set_AlFe_1411",
"training_set_AlFe_1412",
"training_set_AlFe_1413",
"training_set_AlFe_1414",
"verification_set_AlFe_315",
"verification_set_AlFe_316",
"verification_set_AlFe_317",
"verification_set_AlFe_318",
"verification_set_AlFe_319",
"verification_set_AlFe_320",
"verification_set_AlFe_321"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6939/MD_1573273130771142340056939.json
| null |
{"magnetic-moment": [[-0.0233, 0.0, 0.0], [-0.036, 0.0, 0.0], [-0.0239, 0.0, 0.0], [-0.0184, 0.0, 0.0], [-0.0287, 0.0, 0.0], [-0.0366, 0.0, 0.0], [-0.0302, 0.0, 0.0], [-0.037, 0.0, 0.0], [2.2334, 0.0, 0.0], [2.2093, 0.0, 0.0], [2.6108, 0.0, 0.0], [2.2414, 0.0, 0.0], [2.2082, 0.0, 0.0], [2.6113, 0.0, 0.0], [2.1877, 0.0, 0.0], [2.1714, 0.0, 0.0]], "hash": "1573273130771142340056939920819905447623238487776336702249692777001519228935127766827791707363538956508320088777199361099617989750440190299076845305246053", "id": "MD_1573273130771142340056939"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4916640005459086331279126
|
4916640005459086331279126047314046173193066797117745883619346187902711303889320058865023783055493786393194355384393089469353272657343794323642833158956457
| 2025-04-17T17:35:57
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -50,851.126586
|
[
[
-0.029562,
-0.536862,
0.671885
],
[
0.538816,
-0.018214,
-0.42039
],
[
0.470154,
-0.916992,
0.191413
],
[
0.367216,
0.253193,
-0.160993
],
[
-0.372963,
-0.369239,
0.331284
],
[
0.533951,
-0.830642,
0.061694
],
[
0.338473,
0.447381,
0.80749
],
[
-0.599801,
-0.315524,
-0.492256
],
[
-0.823784,
0.017232,
-0.117009
],
[
-0.335403,
0.247067,
-0.638448
],
[
0.569276,
0.027258,
0.131617
],
[
-0.946956,
0.37425,
-0.537052
],
[
0.565328,
0.840314,
-0.161017
],
[
-0.035896,
0.16131,
0.488319
],
[
-0.117084,
0.032221,
0.185633
],
[
-0.121766,
0.587246,
-0.34217
]
] |
[
[
0.008946891256497355,
0.0001237753674753909,
0.0003494308884125742
],
[
0.0001237753674753909,
0.006603653968385257,
-0.0013902337426992368
],
[
0.0003494308884125742,
-0.0013902337426992368,
0.0075636417625099825
]
] | true
| null | null | null | null | null | 1.151179
| 0.767588
| null |
CO_5964900773538478183611350
|
5964900773538478183611350005159879711676021729835955027279863638220728805103158596258701334720627010448656015000107999642512078329455766059688326429529559
|
11546932775770741792290810971600421107343094287953354681398975990800147349418860173179980148160241252280941049843202976307356874824875957470101728266258413
|
[
[
5.689484,
0,
0
],
[
0,
5.689484,
0
],
[
0,
0,
5.689484
]
] |
[
[
-0.029501,
0.021967,
-0.051045
],
[
2.78762,
0.013357,
0.016798
],
[
2.804859,
2.906644,
-0.04917
],
[
-0.067449,
2.817376,
0.020544
],
[
0.038306,
0.010244,
2.789156
],
[
2.780223,
0.067125,
2.846221
],
[
2.815726,
2.800819,
2.781646
],
[
0.055549,
2.876774,
2.877343
],
[
1.487629,
1.446836,
1.404734
],
[
4.288676,
1.421347,
1.485126
],
[
4.190419,
4.26956,
1.414747
],
[
1.501,
4.226889,
1.469878
],
[
1.374295,
1.376912,
4.266317
],
[
4.22632,
1.432726,
4.185924
],
[
4.231213,
4.259432,
4.194174
],
[
1.428174,
4.193833,
4.28879
]
] |
[
true,
true,
true
] |
AlFe15
|
AlFe15
|
A15B
|
[
"Al",
"Fe"
] |
[
0.0625,
0.9375
] |
[
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_70",
"training_set_AlFe_71",
"training_set_AlFe_72",
"training_set_AlFe_73",
"training_set_AlFe_74",
"training_set_AlFe_1457"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8029/MD_7010502088537462295748029.json
| null |
{"magnetic-moment": [[-0.065249, 0.0, 0.0], [2.241283, 0.0, 0.0], [2.24614, 0.0, 0.0], [2.331114, 0.0, 0.0], [2.253341, 0.0, 0.0], [2.19428, 0.0, 0.0], [2.244324, 0.0, 0.0], [2.289637, 0.0, 0.0], [2.127036, 0.0, 0.0], [2.249452, 0.0, 0.0], [2.312279, 0.0, 0.0], [2.165231, 0.0, 0.0], [2.1524, 0.0, 0.0], [2.287652, 0.0, 0.0], [2.328841, 0.0, 0.0], [2.178988, 0.0, 0.0]], "hash": "7010502088537462295748029951137511872333016677800669176753191047443413652713186677343006861215393465096077364232241829705306971782683797405430641807801530", "id": "MD_7010502088537462295748029"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4929552632369098693176277
|
4929552632369098693176277163902447835970379146790731567050533080756074774139388440280005449454124264954358371890442083951448155327940691046336630686659334
| 2025-04-16T16:29:45
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.448369
|
[
[
0.020576,
-0.110244,
-0.002334
],
[
-0.009957,
-0.244524,
0.069684
],
[
-0.064403,
0.234409,
0.003757
],
[
0.102115,
0.093796,
0.046204
],
[
-0.10926,
-0.109804,
-0.079391
],
[
-0.071531,
-0.122297,
-0.025968
],
[
-0.058246,
-0.068361,
0.03148
],
[
0.091093,
0.095986,
0.044915
],
[
0.032249,
-0.099931,
-0.011538
],
[
-0.017304,
0.2042,
0.030726
],
[
0.068384,
-0.17774,
0.032208
],
[
-0.010714,
0.109014,
-0.059244
],
[
0.045706,
0.082154,
-0.060858
],
[
0.060345,
-0.059715,
0.035654
],
[
0.001447,
0.117462,
-0.067121
],
[
-0.080501,
0.055596,
0.011825
]
] |
[
[
-0.02077187968414025,
-0.0016530262429354256,
0.00038900829777979994
],
[
-0.0016530262429354256,
-0.022074095665146284,
-0.00018529792292922215
],
[
0.00038900829777979994,
-0.00018529792292922215,
-0.025738554329552726
]
] | true
| null | null | null | null | null | 0.254454
| 0.148585
| null |
CO_2189558825095325400283335
|
2189558825095325400283335181119261718403785457431179881646757793383520957296394324339154878486058680840813528121154305146479863483671597145674478769619192
|
12903148824878828535545162948539598406263788998836617148728646459588475905590406721172900513973336751101775075581807772046706155728320458427560435670220495
|
[
[
5.897192,
0,
0
],
[
0,
5.897196,
0
],
[
0,
0,
5.879656
]
] |
[
[
-0.081381,
-0.086258,
-0.005284
],
[
3.034754,
-0.077979,
-0.008303
],
[
3.040828,
3.027502,
0.001065
],
[
-0.099374,
3.045253,
-0.010908
],
[
1.467103,
1.478663,
1.601501
],
[
1.469757,
1.485798,
4.291973
],
[
3.001022,
-0.044565,
2.935301
],
[
-0.053053,
2.997427,
2.937006
],
[
-0.035374,
-0.031528,
2.946884
],
[
2.99772,
2.978556,
2.933125
],
[
4.425076,
1.48515,
1.513835
],
[
4.433627,
4.427909,
1.57416
],
[
1.464096,
4.416292,
1.534179
],
[
4.423248,
1.473473,
4.348065
],
[
4.427317,
4.42443,
4.307671
],
[
1.483144,
4.413048,
4.364351
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1627",
"training_set_AlFe_808",
"training_set_AlFe_809",
"training_set_AlFe_810",
"training_set_AlFe_811",
"training_set_AlFe_812"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6455/MD_9179035592196144535186455.json
| null |
{"magnetic-moment": [[-0.0397, 0.0, 0.0], [-0.0417, 0.0, 0.0], [-0.0351, 0.0, 0.0], [-0.0455, 0.0, 0.0], [-0.0307, 0.0, 0.0], [-0.0246, 0.0, 0.0], [2.7221, 0.0, 0.0], [2.694, 0.0, 0.0], [2.0235, 0.0, 0.0], [2.6781, 0.0, 0.0], [2.2663, 0.0, 0.0], [1.7839, 0.0, 0.0], [2.154, 0.0, 0.0], [2.2727, 0.0, 0.0], [1.9145, 0.0, 0.0], [1.8146, 0.0, 0.0]], "hash": "9179035592196144535186455948906279157714183908282101210441593510011675756011008616355896894014184476592558955060293018768507331732368084887112710293061201", "id": "MD_9179035592196144535186455"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4928525823710183807652515
|
4928525823710183807652515657948419173108548239540372326625888549108336166260354158277178047456602895907362511530676683088491932195409508250636023544621467
| 2025-04-16T22:03:29
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.78032
|
[
[
0.252323,
0.774286,
-0.297486
],
[
-0.223222,
-0.240323,
0.252366
],
[
-0.842556,
-0.144453,
-0.35987
],
[
0.478334,
0.724436,
0.586277
],
[
-0.455714,
-0.22653,
-0.261507
],
[
-0.617036,
-0.069759,
0.285079
],
[
-0.449029,
0.20075,
-0.596333
],
[
0.546717,
-0.287611,
0.251266
],
[
-0.208831,
0.147416,
-0.498121
],
[
0.916643,
0.056835,
0.414066
],
[
-0.043747,
-0.665995,
-0.122523
],
[
0.068713,
-0.134345,
-0.100419
],
[
-0.177424,
0.059801,
0.051552
],
[
0.160465,
0.245456,
0.212003
],
[
-0.354114,
-0.926279,
-0.38179
],
[
0.948479,
0.486315,
0.565439
]
] |
[
[
-0.025876423024634363,
0.00042474717903460746,
0.002341445974992971
],
[
0.00042474717903460746,
-0.026361594253516647,
0.0014544651131137014
],
[
0.002341445974992971,
0.0014544651131137014,
-0.02599642852059772
]
] | true
| null | null | null | null | null | 1.20658
| 0.700228
| null |
CO_1052998858036092030341328
|
10529988580360920303413287518638764054173966692887593498157704934937951832687210110097886285358861403188558749473987699326524611619930251305685943890004767
|
6996987457361080466424401602937001673750397728710039399159417802042948710216448189622471094588322548725663645715822404586831646968064703277793407921147574
|
[
[
5.794633,
0,
0
],
[
0,
5.794633,
0
],
[
0,
0,
5.794633
]
] |
[
[
2.838617,
2.837226,
0.027286
],
[
2.93869,
-0.021455,
2.880281
],
[
0.067838,
2.887002,
2.912267
],
[
-0.028251,
-0.037101,
-0.061041
],
[
2.922581,
0.010178,
0.009966
],
[
0.069356,
2.866721,
-0.033524
],
[
0.032419,
-0.004473,
2.947904
],
[
2.840355,
2.949353,
2.853625
],
[
1.425016,
1.352178,
1.473575
],
[
4.315785,
1.426407,
1.384048
],
[
4.416206,
4.430809,
1.405836
],
[
1.393378,
4.420378,
1.408154
],
[
1.465521,
1.381846,
4.348467
],
[
4.347829,
1.414934,
4.337399
],
[
4.404327,
4.442282,
4.422348
],
[
1.356582,
4.339022,
4.328997
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_443",
"training_set_AlFe_444",
"training_set_AlFe_445",
"training_set_AlFe_446",
"training_set_AlFe_447",
"training_set_AlFe_1547"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3322/MD_9934039380703660774263322.json
| null |
{"magnetic-moment": [[-0.058977, 0.0, 0.0], [-0.057018, 0.0, 0.0], [-0.058377, 0.0, 0.0], [2.411454, 0.0, 0.0], [2.409592, 0.0, 0.0], [2.479356, 0.0, 0.0], [2.381377, 0.0, 0.0], [2.464093, 0.0, 0.0], [2.196167, 0.0, 0.0], [2.248929, 0.0, 0.0], [2.266269, 0.0, 0.0], [2.198189, 0.0, 0.0], [2.175707, 0.0, 0.0], [2.245569, 0.0, 0.0], [2.219297, 0.0, 0.0], [2.139055, 0.0, 0.0]], "hash": "99340393807036607742633224064277626183125245735661353566307442757319918549252284698786456589027133752777988758312999851048958665122045007009108444747150", "id": "MD_9934039380703660774263322"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4938531114803270751334712
|
4938531114803270751334712486272361862225976073631924289609377638092640720553209485333774438968038125877322000295285276181491179467839876898125378993625986
| 2025-04-16T15:44:44
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -37,537.726013
|
[
[
-0.821334,
0.736467,
0.58773
],
[
0.156983,
-0.430303,
-0.764731
],
[
0.583812,
-0.579788,
0.012966
],
[
0.21993,
0.366654,
-0.448492
],
[
-0.109266,
-0.026233,
-0.377506
],
[
0.670045,
0.166267,
0.179018
],
[
-0.266889,
0.354475,
0.280089
],
[
-0.709805,
-0.707736,
0.280602
],
[
0.304474,
0.586791,
-0.181111
],
[
0.303415,
-0.242677,
0.021782
],
[
0.147106,
0.419437,
0.556014
],
[
-0.438665,
-0.064649,
0.253653
],
[
0.380797,
0.215913,
0.063199
],
[
0.070989,
-0.35625,
0.725574
],
[
-0.505719,
0.338682,
-0.282287
],
[
0.014127,
-0.77705,
-0.906499
]
] |
[
[
-0.026450136301976426,
0.0009077213967045799,
-0.0023145325876421626
],
[
0.0009077213967045799,
-0.027420534933323124,
0.0017235053639848993
],
[
-0.0023145325876421626,
0.0017235053639848993,
-0.024680287732731846
]
] | true
| null | null | null | null | null | 1.24996
| 0.729533
| null |
CO_7248543621522150827850198
|
7248543621522150827850198628098019329471502134274562689150196480058133989114578941000977914787861997188675513412234057319571115366267219361570345976659660
|
7386357422648556821536650294019134925170531046910837348895901181802283609823105359099670375537909498050022170518891925064773152923713082722833486048601972
|
[
[
5.837386,
0,
0
],
[
0,
5.837386,
0
],
[
0,
0,
5.837386
]
] |
[
[
0.01558,
-0.1069,
-0.068735
],
[
2.914198,
2.989442,
0.012856
],
[
2.905792,
0.002758,
2.960372
],
[
-0.047503,
2.955002,
3.020789
],
[
1.439383,
1.488242,
1.482112
],
[
2.873803,
-0.021799,
-0.033176
],
[
0.002299,
2.887813,
-0.0611
],
[
0.030458,
0.037279,
2.896978
],
[
2.879524,
2.887346,
2.993937
],
[
4.341848,
1.488358,
1.446212
],
[
4.363855,
4.328422,
1.420761
],
[
1.492328,
4.372319,
1.467752
],
[
1.409962,
1.43337,
4.385803
],
[
4.350896,
1.477909,
4.323343
],
[
4.393859,
4.353931,
4.403082
],
[
1.471547,
4.442251,
4.441725
]
] |
[
true,
true,
true
] |
Al5Fe11
|
Al5Fe11
|
A11B5
|
[
"Al",
"Fe"
] |
[
0.3125,
0.6875
] |
[
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1623",
"training_set_AlFe_788",
"training_set_AlFe_789",
"training_set_AlFe_790",
"training_set_AlFe_791",
"training_set_AlFe_792"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6365/MD_1068786583422767657276365.json
| null |
{"magnetic-moment": [[-0.0448, 0.0, 0.0], [-0.0408, 0.0, 0.0], [-0.0508, 0.0, 0.0], [-0.0438, 0.0, 0.0], [-0.0485, 0.0, 0.0], [2.5957, 0.0, 0.0], [2.3907, 0.0, 0.0], [2.1979, 0.0, 0.0], [2.5187, 0.0, 0.0], [1.8825, 0.0, 0.0], [1.9562, 0.0, 0.0], [1.932, 0.0, 0.0], [2.0116, 0.0, 0.0], [2.3131, 0.0, 0.0], [1.8652, 0.0, 0.0], [1.8664, 0.0, 0.0]], "hash": "10687865834227676572763659659435366133783895805336263696849690671282185603534451313993290821753996882405444589211612366714982313209615815375097218548868485", "id": "MD_1068786583422767657276365"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1006249186571224980585444
|
10062491865712249805854447396315144228534604508088257171254197849291712613434649855403018717838038115388194409440091831733805143242508527873098178082547519
| 2025-04-16T21:17:22
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.160804
|
[
[
-0.009921,
0.109076,
-0.01305
],
[
-0.120218,
-0.005592,
-0.00512
],
[
0.06955,
0.077405,
0.017804
],
[
-0.042603,
0.008042,
-0.067034
],
[
-0.024828,
0.09746,
0.131701
],
[
-0.077009,
-0.024297,
-0.043525
],
[
0.126264,
0.033401,
-0.014718
],
[
-0.030513,
-0.037181,
0.032365
],
[
0.048123,
0.011126,
0.047865
],
[
-0.020037,
-0.12608,
-0.038751
],
[
0.089411,
0.045011,
0.02382
],
[
-0.031891,
-0.081312,
-0.065957
],
[
-0.005538,
-0.07377,
0.037195
],
[
-0.054168,
-0.026699,
0.058603
],
[
-0.020804,
0.059919,
-0.042921
],
[
0.104184,
-0.06651,
-0.058279
]
] |
[
[
-0.03246162085053438,
0.00000408194696832765,
-0.0000069530411662339494
],
[
0.00000408194696832765,
-0.032480657453368325,
0.00003558284352666045
],
[
-0.0000069530411662339494,
0.00003558284352666045,
-0.032483971694714175
]
] | true
| null | null | null | null | null | 0.165711
| 0.103609
| null |
CO_6990958665594531043002554
|
6990958665594531043002554115487059215360100256167390018727882007179139993774828976759226768032517397868878368525829277884138257677037276008130286034896673
|
2246237536842238240369558502623422297269189566401236139214843100396020235973251341308889075956114087937620817901439286421969543776877300409080201554913413
|
[
[
5.777177,
0,
0
],
[
0,
5.777177,
0
],
[
0,
0,
5.777177
]
] |
[
[
-0.001654,
-0.01087,
0.007859
],
[
2.899681,
2.891477,
2.895983
],
[
2.881945,
-0.004897,
0.000009
],
[
2.893326,
2.885642,
0.01032
],
[
0.004775,
2.877381,
-0.010081
],
[
0.004101,
0.003041,
2.895463
],
[
2.877958,
-0.002254,
2.895983
],
[
0.004881,
2.89841,
2.883331
],
[
1.440943,
1.44545,
1.442792
],
[
4.33866,
1.454578,
1.449956
],
[
4.321328,
4.330052,
1.443081
],
[
1.450187,
4.341202,
1.455733
],
[
1.444294,
1.45296,
4.331496
],
[
4.342126,
1.443081,
4.32751
],
[
4.336638,
4.326701,
4.343051
],
[
1.435109,
4.33502,
4.341433
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_233",
"training_set_AlFe_234",
"training_set_AlFe_235",
"training_set_AlFe_236",
"training_set_AlFe_237",
"training_set_AlFe_1502"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8044/MD_7458743279922871421458044.json
| null |
{"magnetic-moment": [[-0.06953, 0.0, 0.0], [-0.069507, 0.0, 0.0], [2.482887, 0.0, 0.0], [2.477119, 0.0, 0.0], [2.471927, 0.0, 0.0], [2.477438, 0.0, 0.0], [2.482046, 0.0, 0.0], [2.471968, 0.0, 0.0], [2.302894, 0.0, 0.0], [2.30462, 0.0, 0.0], [2.294801, 0.0, 0.0], [2.292577, 0.0, 0.0], [2.298443, 0.0, 0.0], [2.300592, 0.0, 0.0], [2.290994, 0.0, 0.0], [2.288692, 0.0, 0.0]], "hash": "745874327992287142145804485383851777874913695792105615213620763072442891913867917088224751390971656499536789897414982599443655232508249114644040545345992", "id": "MD_7458743279922871421458044"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1004547413113965837231712
|
1004547413113965837231712085090095942577520461580291756073592362948476002117923757239473977413670959833961158960499474349300334010466891163135373961828874
| 2025-04-16T20:35:19
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.097614
|
[
[
-0.54123,
0.562391,
0.24346
],
[
0.74895,
0.019374,
0.290401
],
[
-0.898076,
-0.91864,
-0.382557
],
[
0.197471,
-0.906881,
0.13656
],
[
0.389425,
0.43372,
-0.542295
],
[
0.364842,
0.73781,
-0.345175
],
[
-0.736334,
0.580888,
-0.887601
],
[
0.178131,
-0.594003,
-0.378296
],
[
-0.208799,
-0.371465,
-0.555877
],
[
-0.459766,
-0.410311,
0.143305
],
[
0.610678,
-0.283159,
0.06741
],
[
0.154663,
1.107949,
0.706599
],
[
-0.140044,
0.44549,
0.656992
],
[
0.07474,
-0.491606,
0.352736
],
[
0.347709,
0.209414,
0.612426
],
[
-0.082361,
-0.120971,
-0.118088
]
] |
[
[
-0.021647057852262477,
0.0029848831507802765,
0.0009644941637136139
],
[
0.0029848831507802765,
-0.016271745362869298,
0.0014353848197158764
],
[
0.0009644941637136139,
0.0014353848197158764,
-0.020651387350465077
]
] | true
| null | null | null | null | null | 1.340444
| 0.829832
| null |
CO_3079733038180579384832255
|
3079733038180579384832255687207552479154577415548551599207437769274975394872092198109470405627228307841624858200482087512480294654813403348731659143921155
|
2598345834110320836365401701105718204108417520220482671727003479604401675744740050845293439916967892273435991816266484824023732982897257015377483471540040
|
[
[
5.897192,
0,
0
],
[
0,
5.897196,
0
],
[
0,
0,
5.879656
]
] |
[
[
-0.075396,
-0.152389,
-0.045623
],
[
2.973364,
-0.080432,
-0.024211
],
[
3.103456,
3.119263,
0.027422
],
[
-0.077047,
3.116432,
-0.057482
],
[
1.401409,
1.386431,
1.681111
],
[
1.441628,
1.421342,
4.338245
],
[
3.061881,
-0.097038,
3.026083
],
[
-0.018844,
3.054393,
2.977105
],
[
-0.061543,
-0.023379,
3.022614
],
[
2.997602,
3.004326,
2.869919
],
[
4.35313,
1.490575,
1.507603
],
[
4.452498,
4.345408,
1.521479
],
[
1.476362,
4.38256,
1.454745
],
[
4.403669,
1.555149,
4.329132
],
[
4.38409,
4.389047,
4.239526
],
[
1.502604,
4.437522,
4.355708
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1631",
"training_set_AlFe_830",
"training_set_AlFe_831",
"training_set_AlFe_832",
"training_set_AlFe_833",
"training_set_AlFe_834"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0878/MD_6033493240564002898910878.json
| null |
{"magnetic-moment": [[-0.0345, 0.0, 0.0], [-0.033, 0.0, 0.0], [-0.0487, 0.0, 0.0], [-0.0462, 0.0, 0.0], [-0.0346, 0.0, 0.0], [-0.0254, 0.0, 0.0], [2.3303, 0.0, 0.0], [2.1602, 0.0, 0.0], [2.4722, 0.0, 0.0], [2.7012, 0.0, 0.0], [2.3845, 0.0, 0.0], [1.8088, 0.0, 0.0], [2.0294, 0.0, 0.0], [2.3779, 0.0, 0.0], [2.0016, 0.0, 0.0], [2.1907, 0.0, 0.0]], "hash": "6033493240564002898910878465794022879162857106976769225425252050987991147352396099532238095387641057856129643795285000177783997781207845993438864878990388", "id": "MD_6033493240564002898910878"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1003998337666900182972880
|
1003998337666900182972880482789067158367699128599553026266400843452301608316454948558437171954060459685541402322597298006511001257921984035151436919918686
| 2025-04-16T16:05:18
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.738443
|
[
[
-0.005027,
-0.00495,
0
],
[
0.005036,
-0.004973,
0
],
[
0.005032,
0.004967,
0
],
[
-0.005017,
0.004939,
0
],
[
-0.000016,
0.000021,
0.001206
],
[
-0.000016,
0.000021,
-0.001206
],
[
0.010461,
-0.010463,
0
],
[
-0.010413,
0.010406,
0
],
[
-0.010427,
-0.010402,
0
],
[
0.010416,
0.010436,
0
],
[
-0.000003,
0.000015,
-0.00149
],
[
-0.000002,
-0.000005,
0.002304
],
[
-0.00001,
-0.000011,
-0.00143
],
[
-0.000003,
0.000015,
0.00149
],
[
-0.000002,
-0.000005,
-0.002304
],
[
-0.00001,
-0.000011,
0.00143
]
] |
[
[
0.0006961841694101445,
1.5603772814708145e-7,
0
],
[
1.5603772814708145e-7,
0.000700865301254557,
0
],
[
0,
0,
-0.000019604580164399314
]
] | true
| null | null | null | null | null | 0.014796
| 0.006256
| null |
CO_1208365542940652301911360
|
12083655429406523019113602693461719778186892048430388375016958041704511154827602977108145387686271754515102720261558053815513310930525443470273578020571960
|
6064391897051929236389434646255774211095043108813445370994203071875494225182132922155266046025149903282363607471406560296558548563411448380394374416638992
|
[
[
5.832834,
-0.000001,
0
],
[
-0.000001,
5.832784,
0
],
[
0,
0,
5.830296
]
] |
[
[
-0.086868,
-0.086873,
0
],
[
3.003268,
-0.086868,
0
],
[
3.003267,
3.003242,
0
],
[
-0.086869,
3.003242,
0
],
[
1.458208,
1.458196,
1.58345
],
[
1.458208,
1.458196,
4.246846
],
[
2.95678,
-0.040361,
2.915148
],
[
-0.040368,
2.956755,
2.915148
],
[
-0.040367,
-0.040369,
2.915148
],
[
2.95678,
2.956755,
2.915148
],
[
4.374625,
1.458196,
1.512262
],
[
4.374625,
4.374588,
1.568116
],
[
1.458208,
4.374588,
1.512262
],
[
4.374625,
1.458196,
4.318034
],
[
4.374625,
4.374588,
4.26218
],
[
1.458208,
4.374588,
4.318034
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1799"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4846/MD_4226482110798224802064846.json
| null |
{"magnetic-moment": [[-0.038501, 0.0, 0.0], [-0.038501, 0.0, 0.0], [-0.038501, 0.0, 0.0], [-0.038501, 0.0, 0.0], [-0.029005, 0.0, 0.0], [-0.029005, 0.0, 0.0], [2.313082, 0.0, 0.0], [2.313085, 0.0, 0.0], [2.313083, 0.0, 0.0], [2.313085, 0.0, 0.0], [1.990523, 0.0, 0.0], [1.854257, 0.0, 0.0], [1.99052, 0.0, 0.0], [1.990523, 0.0, 0.0], [1.854257, 0.0, 0.0], [1.99052, 0.0, 0.0]], "hash": "4226482110798224802064846902582005493645329906239768627132619299074678622695393829185924146529803725056180588455071492862463380183062670825565295472338412", "id": "MD_4226482110798224802064846"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1005200519628071313176820
|
10052005196280713131768200609003275213190011540143523707577985447715216894811398296525689366480684225227698861509274927799472473820992573999418252568934771
| 2025-04-16T17:06:57
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,209.67778
|
[
[
-0.058179,
-0.691757,
0.181756
],
[
0.508993,
-0.898878,
-0.604071
],
[
0.27773,
-0.084611,
0.00136
],
[
0.839633,
0.453498,
-0.629278
],
[
-0.175787,
0.00144,
0.173979
],
[
0.586036,
-0.377343,
-0.172376
],
[
0.152476,
-0.048567,
0.312758
],
[
0.371367,
0.681818,
-0.345288
],
[
-0.533441,
0.612061,
0.832354
],
[
0.352496,
-0.38639,
0.308341
],
[
-0.277864,
-0.274314,
0.450197
],
[
0.076482,
0.664495,
-0.325461
],
[
-0.652375,
0.504613,
-0.408194
],
[
-0.558281,
-0.49169,
-0.707799
],
[
-0.514338,
0.745959,
0.739414
],
[
-0.394949,
-0.410333,
0.192309
]
] |
[
[
0.009265707542647472,
-0.0005785005148416156,
-0.0016893705505754437
],
[
-0.0005785005148416156,
0.009133231511450601,
0.0007964352889900813
],
[
-0.0016893705505754437,
0.0007964352889900813,
0.008471700200707359
]
] | true
| null | null | null | null | null | 1.196644
| 0.771339
| null |
CO_5512128170182274913565511
|
5512128170182274913565511422746533681030561734039999619585672953940267109655491342489944789765441332755000940221492505118288178423288651991180388413816529
|
2053978215825072018799458828243577788341880234489555950937707012795564230867786602496391041964107272226738938535648951577503451781374262077853627168789543
|
[
[
5.704052,
0,
0
],
[
0,
5.704052,
0
],
[
0,
0,
5.704052
]
] |
[
[
0.00182,
0.066652,
-0.049675
],
[
2.81244,
0.036939,
0.045698
],
[
-0.000443,
2.868511,
-0.003065
],
[
2.787,
-0.042572,
2.911634
],
[
2.857331,
2.835541,
2.818372
],
[
-0.035901,
2.838964,
2.843356
],
[
-0.035752,
0.02014,
2.812725
],
[
2.803257,
2.816547,
0.024386
],
[
1.445179,
1.383746,
1.386997
],
[
4.237084,
1.443981,
1.390762
],
[
4.298346,
4.323329,
1.374277
],
[
1.390249,
4.230696,
1.447746
],
[
1.476152,
1.404452,
4.300798
],
[
4.294068,
1.487275,
4.328919
],
[
4.31369,
4.225619,
4.223623
],
[
1.438847,
4.287508,
4.261669
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1897",
"training_set_AlFe_1898",
"training_set_AlFe_1899",
"training_set_AlFe_1900",
"training_set_AlFe_1901",
"training_set_AlFe_1995"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0859/MD_5472773305359595963770859.json
| null |
{"magnetic-moment": [[-0.028272, 0.0, 0.0], [-0.027517, 0.0, 0.0], [-0.028264, 0.0, 0.0], [-0.028589, 0.0, 0.0], [-0.028028, 0.0, 0.0], [-0.028497, 0.0, 0.0], [2.305405, 0.0, 0.0], [2.209344, 0.0, 0.0], [0.697851, 0.0, 0.0], [0.830306, 0.0, 0.0], [1.03943, 0.0, 0.0], [0.887418, 0.0, 0.0], [0.659214, 0.0, 0.0], [0.866721, 0.0, 0.0], [1.024378, 0.0, 0.0], [0.860671, 0.0, 0.0]], "hash": "547277330535959596377085913049129454005638028000112058078042956794618592414293388313313699042768144766863219861766577110986989157851236779089708455242586", "id": "MD_5472773305359595963770859"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1005477674599424265406742
|
1005477674599424265406742172944369437749550550860978158706424648455125935453807908468262291027147049665159287581983973990605529773392843972444808124193524
| 2025-04-16T21:43:16
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,195.268492
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.026113,
0.026113,
0.026113
],
[
-0.026113,
0.026113,
0.026113
],
[
-0.026113,
-0.026113,
0.026113
],
[
0.026113,
-0.026113,
0.026113
],
[
0.026113,
0.026113,
-0.026113
],
[
-0.026113,
0.026113,
-0.026113
],
[
-0.026113,
-0.026113,
-0.026113
],
[
0.026113,
-0.026113,
-0.026113
]
] |
[
[
-0.001388723297490773,
0,
0
],
[
0,
-0.001388723297490773,
0
],
[
0,
0,
-0.001388723297490773
]
] | true
| null | null | null | null | null | 0.045229
| 0.022615
| null |
CO_6867282637078206585437942
|
6867282637078206585437942426272529479264380773395671791667996102735567200671283405079143879620497198001357943926504828504288470207570985938762036960607860
|
2646267480198848040562770007210461641022357445849153393013477377348113497148896638287232626909981841547623922428297671391220524686038370216729068568021569
|
[
[
5.740046,
0,
0
],
[
0,
5.740046,
0
],
[
0,
0,
5.740046
]
] |
[
[
2.870023,
2.870023,
0
],
[
2.870023,
0,
2.870023
],
[
0,
2.870023,
2.870023
],
[
0,
0,
0
],
[
2.870023,
0,
0
],
[
0,
2.870023,
0
],
[
0,
0,
2.870023
],
[
2.870023,
2.870023,
2.870023
],
[
1.401949,
1.401949,
1.401949
],
[
4.338098,
1.401949,
1.401949
],
[
4.338098,
4.338098,
1.401949
],
[
1.401949,
4.338098,
1.401949
],
[
1.401949,
1.401949,
4.338098
],
[
4.338098,
1.401949,
4.338098
],
[
4.338098,
4.338098,
4.338098
],
[
1.401949,
4.338098,
4.338098
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1748"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5931/MD_8072132360579244230115931.json
| null |
{"magnetic-moment": [[-0.057567, 0.0, 0.0], [-0.057567, 0.0, 0.0], [-0.057567, 0.0, 0.0], [2.37829, 0.0, 0.0], [2.400969, 0.0, 0.0], [2.400969, 0.0, 0.0], [2.400969, 0.0, 0.0], [2.416425, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0], [2.134945, 0.0, 0.0]], "hash": "8072132360579244230115931999858241411255895154857555135535415098070813501072513447936074692495550223263017544957713864716740286622687255165772748205462062", "id": "MD_8072132360579244230115931"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4950300175306247191954841
|
4950300175306247191954841814484655917795782105600655445409670678471209522972681494389372046427188316823067670317819999811939653784290129185188520567924300
| 2025-04-16T16:50:51
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.617664
|
[
[
0.384932,
0.576721,
0.435837
],
[
-1.449057,
0.956018,
-0.796751
],
[
0.241192,
0.488577,
0.510821
],
[
-0.840479,
0.53278,
0.201804
],
[
0.23162,
-0.119058,
0.427486
],
[
0.638993,
-0.181152,
0.398143
],
[
0.457228,
0.194258,
-0.15019
],
[
-0.397949,
-0.481995,
0.473913
],
[
-1.124764,
-0.700022,
-0.52267
],
[
0.030459,
-0.567728,
0.076755
],
[
0.024729,
0.193105,
-0.18402
],
[
0.517275,
-0.227006,
-1.080564
],
[
0.067304,
0.225677,
0.501716
],
[
0.466989,
-0.739288,
-0.386029
],
[
0.177222,
0.308642,
-0.734685
],
[
0.574306,
-0.459528,
0.828433
]
] |
[
[
0.04146625854946441,
-0.0005009872130072715,
0.0012361870559633122
],
[
-0.0005009872130072715,
0.04433158559293839,
0.0007576880003365981
],
[
0.0012361870559633122,
0.0007576880003365981,
0.0404839698432329
]
] | true
| null | null | null | null | null | 1.910117
| 0.874314
| null |
CO_2029695966533884778718761
|
202969596653388477871876167359419302720473548931524307556626252308369759312938852059449227926872046640111660074731971370731491979283190248675732430751349
|
6819937837554552678364316027548912122179797815932475888332317473506002252595827458912488813184962488718687946402728883497212724727219003008443572856284342
|
[
[
5.626289,
0,
0
],
[
0,
5.626289,
0
],
[
0,
0,
5.733771
]
] |
[
[
-0.058885,
-0.057748,
-0.032381
],
[
0.066942,
-0.064275,
2.934257
],
[
2.749961,
-0.061102,
-0.054756
],
[
2.839194,
2.770104,
-0.016059
],
[
-0.016811,
2.818827,
-0.04612
],
[
2.750018,
0.015292,
2.824054
],
[
2.762058,
2.812244,
2.883456
],
[
-0.004986,
2.844821,
2.822391
],
[
1.505595,
1.489222,
1.443305
],
[
4.204526,
1.459797,
1.433672
],
[
4.159628,
4.185903,
1.461424
],
[
1.377597,
4.194455,
1.482524
],
[
1.397964,
1.419907,
4.26713
],
[
4.143762,
1.472681,
4.303883
],
[
4.125927,
4.150514,
4.337884
],
[
1.384461,
4.185115,
4.254745
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_193",
"training_set_AlFe_194",
"training_set_AlFe_195",
"training_set_AlFe_196",
"training_set_AlFe_197",
"training_set_AlFe_1494"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8457/MD_6367729301907618268368457.json
| null |
{"magnetic-moment": [[-0.059287, 0.0, 0.0], [-0.058325, 0.0, 0.0], [2.289311, 0.0, 0.0], [2.265617, 0.0, 0.0], [2.247734, 0.0, 0.0], [2.229257, 0.0, 0.0], [2.230995, 0.0, 0.0], [2.184339, 0.0, 0.0], [2.113415, 0.0, 0.0], [2.216441, 0.0, 0.0], [2.140451, 0.0, 0.0], [2.026529, 0.0, 0.0], [2.042917, 0.0, 0.0], [2.116136, 0.0, 0.0], [2.020605, 0.0, 0.0], [1.92608, 0.0, 0.0]], "hash": "6367729301907618268368457803451640037678620493177714074038969966297000756957425916790777091212153662128175495781460571028062387686535180184479869572580760", "id": "MD_6367729301907618268368457"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4945502795830220229849916
|
494550279583022022984991697027259115355454321867111959192468323050210349187697605713052867491958229361540091665924067905301929159220103989410349303019250
| 2025-04-16T21:38:17
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,550.927387
|
[
[
0.64125,
0.001636,
0.540899
],
[
0.378597,
0.232498,
0.650628
],
[
0.516744,
-0.639778,
0.147277
],
[
0.139515,
-0.231644,
0.204416
],
[
-0.114018,
-0.328908,
-0.329097
],
[
-0.569428,
-0.076464,
-0.256809
],
[
-0.685415,
-0.490875,
-0.380875
],
[
-0.255158,
-0.053756,
-0.444401
],
[
-0.083337,
0.593575,
-0.663136
],
[
0.355606,
0.353177,
0.255387
],
[
-0.226078,
0.250235,
0.351953
],
[
0.473,
-0.072494,
0.171907
],
[
-0.074961,
0.287981,
-0.58183
],
[
-0.418041,
-0.224912,
0.518266
],
[
-0.377639,
0.015575,
-0.595277
],
[
0.299364,
0.384155,
0.410692
]
] |
[
[
0.00728786068178283,
0.006235885526160837,
-0.00031590774289745523
],
[
0.006235885526160837,
0.008050604304511395,
0.004763201447908682
],
[
-0.00031590774289745523,
0.004763201447908682,
0.00576263557970899
]
] | true
| null | null | null | null | null | 0.925104
| 0.656299
| null |
CO_5833765007219851967050631
|
5833765007219851967050631223735589306872633549752542233261771170655681355344541035828990564087681539005415868656972278726974483066152485603315225286685924
|
2423512815477739478435268717534264598193436629735389632815576759570988575161670969062831852371596050045127644468160030300637203889242327840856065052727153
|
[
[
5.860328,
0,
0
],
[
0,
5.860328,
0
],
[
0,
0,
5.860328
]
] |
[
[
-0.04875,
0.045272,
-0.057702
],
[
2.909946,
2.964037,
-0.050708
],
[
2.892423,
0.065735,
2.964974
],
[
0.024269,
2.955012,
2.867048
],
[
4.371043,
1.518352,
1.512433
],
[
1.514367,
4.442187,
1.456057
],
[
1.515188,
1.527553,
4.443418
],
[
4.438495,
4.389796,
4.38376
],
[
2.971479,
-0.059324,
0.045737
],
[
-0.02937,
2.87789,
-0.012339
],
[
0.0409,
-0.005575,
2.897522
],
[
2.87115,
2.956594,
2.917447
],
[
1.490809,
1.425466,
1.495907
],
[
4.43996,
4.42402,
1.403724
],
[
4.417105,
1.495321,
4.426599
],
[
1.410815,
4.352348,
4.33758
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1006",
"training_set_AlFe_1007",
"training_set_AlFe_1008",
"training_set_AlFe_1668",
"training_set_AlFe_1004",
"training_set_AlFe_1005"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5506/MD_1531032170176336992275506.json
| null |
{"magnetic-moment": [[-0.0273, 0.0, 0.0], [-0.026, 0.0, 0.0], [-0.0263, 0.0, 0.0], [-0.0264, 0.0, 0.0], [-0.0264, 0.0, 0.0], [-0.0281, 0.0, 0.0], [-0.0263, 0.0, 0.0], [-0.0266, 0.0, 0.0], [1.9879, 0.0, 0.0], [1.9517, 0.0, 0.0], [1.9723, 0.0, 0.0], [1.8634, 0.0, 0.0], [1.9491, 0.0, 0.0], [1.9243, 0.0, 0.0], [1.9437, 0.0, 0.0], [2.0019, 0.0, 0.0]], "hash": "1531032170176336992275506928458479524941998062838046046042867774842966660916611817503876781283708698869573985313752498812534775797732182201990583676105313", "id": "MD_1531032170176336992275506"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4989406808401440235992678
|
4989406808401440235992678142967893093964441068658509730157864311930337178538989613520323467354697362626051044786509486610829547148019399270413650770028364
| 2025-04-16T21:21:56
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -915.021237
|
[
[
0.125354,
0.086043,
-0.070862
],
[
0.069135,
-0.009447,
-0.003427
],
[
0.087624,
-0.110736,
-0.062634
],
[
0.006057,
-0.106535,
-0.082711
],
[
0.076744,
0.075192,
-0.081818
],
[
0.110605,
0.018066,
0.05992
],
[
0.069583,
-0.034519,
-0.043198
],
[
0.071312,
0.011087,
0.104941
],
[
-0.046395,
0.009735,
0.091694
],
[
-0.095887,
0.042902,
0.029632
],
[
-0.118464,
-0.037166,
0.028674
],
[
-0.161579,
-0.0407,
-0.0116
],
[
-0.070821,
0.089622,
-0.01289
],
[
0.03135,
0.126604,
0.101234
],
[
-0.096786,
-0.067886,
0.016744
],
[
-0.057833,
-0.052261,
-0.063698
]
] |
[
[
-0.0208179732290349,
0.00017837608930861763,
-0.00019975949957389366
],
[
0.00017837608930861763,
-0.02019982664822567,
0.000029566028729308992
],
[
-0.00019975949957389366,
0.000029566028729308992,
-0.02040479780791968
]
] | true
| null | null | null | null | null | 0.167745
| 0.125776
| null |
CO_1100784209413586046233407
|
11007842094135860462334077478874797519490736814979442917304614809095092068796610732396971521272198606213398744916445659000279138682859246035824372314598534
|
1121548729389543256280896659469423340982135161256361407351475943960888752548125385053031186008123410976400528392833545010701180600029123926558974081339450
|
[
[
6.528307,
0,
0
],
[
0,
6.528307,
0
],
[
0,
0,
6.528307
]
] |
[
[
-0.007372,
-0.000368,
0.010069
],
[
3.238758,
0.015078,
0.003066
],
[
3.236669,
3.289418,
0.017542
],
[
0.022353,
3.278516,
0.022407
],
[
-0.022401,
-0.025334,
3.292486
],
[
3.254361,
-0.017984,
3.244242
],
[
3.272445,
3.293074,
3.27597
],
[
-0.031054,
3.2667,
3.23445
],
[
1.636973,
1.630641,
1.637038
],
[
4.912747,
1.619151,
1.618172
],
[
4.920712,
4.916338,
1.602047
],
[
1.663739,
4.916533,
1.651466
],
[
1.646504,
1.620261,
4.877037
],
[
4.870509,
1.607139,
4.876319
],
[
4.917317,
4.907002,
4.924955
],
[
1.634688,
4.90772,
4.908961
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1025",
"training_set_Al_1026",
"training_set_Al_1027",
"training_set_Al_1028",
"training_set_Al_1029",
"training_set_Al_1672"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7563/MD_1600063623484131027837563.json
| null |
{"magnetic-moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], "hash": "1600063623484131027837563759025391973041636335329640466788896691236354282037576092796090626411583152843753109639753418581031265954301823957771708939929843", "id": "MD_1600063623484131027837563"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4989167301617473802969431
|
4989167301617473802969431668342227747688698201801717714231565648744089612558534285913671232121620333902669447299253873188365392197235522213869550673691885
| 2025-04-16T18:24:30
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,553.379678
|
[
[
-0.07773,
0.105325,
0.07929
],
[
0.100742,
0.056133,
-0.469648
],
[
0.11094,
0.255023,
0.14222
],
[
0.183596,
-0.139092,
0.256791
],
[
-0.00268,
-0.242639,
-0.011043
],
[
0.301938,
0.199241,
0.341443
],
[
-0.244521,
-0.101687,
-0.001208
],
[
0.114415,
0.391182,
-0.166412
],
[
-0.137327,
0.110511,
0.180968
],
[
0.141416,
0.265337,
-0.342587
],
[
0.196974,
-0.259745,
0.148415
],
[
-0.106069,
-0.427572,
0.181757
],
[
0.100113,
0.13379,
0.09935
],
[
-0.32722,
-0.280325,
-0.269431
],
[
-0.232434,
0.163695,
-0.216065
],
[
-0.122153,
-0.229176,
0.046159
]
] |
[
[
0.0022035897629295877,
0.00009910892340990026,
0.00028950615929496906
],
[
0.00009910892340990026,
0.0022075468797153977,
-0.00023689023736377319
],
[
0.00028950615929496906,
-0.00023689023736377319,
0.0018785382091627135
]
] | true
| null | null | null | null | null | 0.508181
| 0.350374
| null |
CO_6888150111327213474881463
|
688815011132721347488146370140736678324670116562740865653496060505493613594212858572066495072190173563316510173873646172219067599279843881623991681896081
|
12648784476751782667814620742502091973598192121364123030056687675558704314050044660487625870541175838514496869825330403185922714132349657039741599738553587
|
[
[
5.750167,
0,
0
],
[
0,
5.750167,
0
],
[
0,
0,
5.750167
]
] |
[
[
0.006311,
0.003852,
-0.008908
],
[
2.860191,
-0.0007,
0.027315
],
[
2.848,
2.848,
-0.019825
],
[
-0.010991,
2.885261,
-0.014753
],
[
-0.016293,
0.017352,
2.873071
],
[
2.848288,
-0.022016,
2.855533
],
[
2.898314,
2.892966,
2.873933
],
[
-0.011117,
2.84639,
2.877441
],
[
1.442027,
1.436277,
1.425581
],
[
4.287957,
1.412644,
1.462037
],
[
4.296295,
4.335511,
1.412471
],
[
1.428226,
4.338846,
1.417071
],
[
1.431504,
1.420119,
4.29204
],
[
4.328611,
1.45094,
4.340514
],
[
4.327288,
4.305668,
4.340859
],
[
1.440417,
4.337293,
4.297042
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1652",
"training_set_AlFe_930",
"training_set_AlFe_931",
"training_set_AlFe_932",
"training_set_AlFe_933",
"training_set_AlFe_934"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1101/MD_3202640099821191558161101.json
| null |
{"magnetic-moment": [[-0.0172, 0.0, 0.0], [-0.0206, 0.0, 0.0], [-0.0219, 0.0, 0.0], [-0.0194, 0.0, 0.0], [-0.0171, 0.0, 0.0], [-0.0203, 0.0, 0.0], [-0.0212, 0.0, 0.0], [-0.0198, 0.0, 0.0], [0.687, 0.0, 0.0], [0.6703, 0.0, 0.0], [0.8591, 0.0, 0.0], [0.7267, 0.0, 0.0], [0.829, 0.0, 0.0], [0.6552, 0.0, 0.0], [0.6957, 0.0, 0.0], [0.7461, 0.0, 0.0]], "hash": "3202640099821191558161101675213242783190478776760389649297713204635229435352628978412280373033456651826901003023746085950016201550938002333829657422770988", "id": "MD_3202640099821191558161101"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4987222746677413811529399
|
4987222746677413811529399803453911869050538916384546644825167684525766333379335099160738487580773982631043369077037963687928285567262472155976990820142937
| 2025-04-16T18:59:11
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.695489
|
[
[
-0.667613,
-0.120607,
-0.122715
],
[
-0.054872,
-0.089203,
0.367467
],
[
-0.069568,
0.131533,
0.114618
],
[
-0.041935,
-0.322994,
0.388263
],
[
0.033159,
0.36865,
-0.584077
],
[
0.631118,
0.299286,
-0.097907
],
[
-0.156434,
0.070186,
-0.199472
],
[
0.294873,
-0.172021,
-0.229982
],
[
0.253717,
0.432409,
0.161192
],
[
-0.384541,
-0.249794,
-0.499349
],
[
0.217077,
-0.598632,
-0.193238
],
[
-0.630606,
-0.073045,
0.429703
],
[
0.163649,
0.296039,
-0.778899
],
[
0.334096,
0.475217,
0.500756
],
[
0.099481,
-0.338744,
0.311794
],
[
-0.0216,
-0.108278,
0.431846
]
] |
[
[
-0.012799044583337362,
0.001014382546156799,
0.00013515988012100194
],
[
0.001014382546156799,
-0.012020279006682658,
-0.0011125926922525718
],
[
0.00013515988012100194,
-0.0011125926922525718,
-0.01276217598893077
]
] | true
| null | null | null | null | null | 0.849178
| 0.562942
| null |
CO_1395168304554433275782021
|
1395168304554433275782021198471046846499676298724142065676891454447661825674547099503239898104466071674910037495093199238023932440987640497408825559294003
|
12657345556415370039932264861935095512922777344797868417392250946780443942290371148378957608410098975610814593517398049082864249960438091942430826383873454
|
[
[
5.777177,
0,
0
],
[
0,
5.777177,
0
],
[
0,
0,
5.777177
]
] |
[
[
0.036437,
-0.022767,
0.003892
],
[
2.849997,
2.853637,
2.834861
],
[
2.874434,
0.002423,
-0.029713
],
[
2.889571,
2.900085,
-0.068413
],
[
-0.037574,
2.848033,
0.05876
],
[
-0.0571,
-0.038798,
2.883851
],
[
2.841331,
0.004281,
2.888877
],
[
-0.051873,
2.896214,
2.909329
],
[
1.388776,
1.39981,
1.437419
],
[
4.36587,
1.450187,
1.500044
],
[
4.276613,
4.397125,
1.451747
],
[
1.500044,
4.319191,
1.386003
],
[
1.390104,
1.4317,
4.392272
],
[
4.288283,
1.381439,
4.270894
],
[
4.300357,
4.362462,
4.28655
],
[
1.408129,
4.311449,
4.265579
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_251",
"training_set_AlFe_252",
"training_set_AlFe_253",
"training_set_AlFe_254",
"training_set_AlFe_255",
"training_set_AlFe_1505"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5926/MD_5236849618019311814505926.json
| null |
{"magnetic-moment": [[-0.068091, 0.0, 0.0], [-0.068376, 0.0, 0.0], [2.462566, 0.0, 0.0], [2.516299, 0.0, 0.0], [2.516903, 0.0, 0.0], [2.419187, 0.0, 0.0], [2.422764, 0.0, 0.0], [2.48078, 0.0, 0.0], [2.273699, 0.0, 0.0], [2.283712, 0.0, 0.0], [2.290797, 0.0, 0.0], [2.270764, 0.0, 0.0], [2.295559, 0.0, 0.0], [2.306924, 0.0, 0.0], [2.299987, 0.0, 0.0], [2.285942, 0.0, 0.0]], "hash": "5236849618019311814505926756186447563720580110768939950380070526097030961176359989949249726887205684333002377211042268445983236903224972795553575323376357", "id": "MD_5236849618019311814505926"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4986826149437138534955001
|
4986826149437138534955001447740131603904338428335277172439689785289314988481298435589523856791398966412182513144384011263291588245323239340513115300128430
| 2025-04-16T17:15:37
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -30,881.209676
|
[
[
-0.199751,
0.3355,
-0.023968
],
[
-0.165532,
-0.523976,
0.157757
],
[
0.272237,
0.725889,
0.146284
],
[
-0.491736,
-0.292724,
0.411425
],
[
-0.078634,
0.602759,
0.444891
],
[
-1.004279,
-0.355208,
0.694508
],
[
0.439752,
-0.256074,
0.519156
],
[
0.503303,
-0.37524,
0.546726
],
[
-1.177825,
-0.215563,
0.605424
],
[
0.41603,
0.901522,
-0.685471
],
[
-0.140505,
-0.01293,
-0.583109
],
[
0.479836,
-0.005038,
-0.615612
],
[
0.195399,
0.054982,
-0.529361
],
[
0.661801,
0.096358,
-0.860132
],
[
0.470349,
-0.500501,
0.715857
],
[
-0.180445,
-0.179757,
-0.944377
]
] |
[
[
0.04658387161006812,
-0.00026946467349175794,
-0.0023318028433934814
],
[
-0.00026946467349175794,
0.0479991213213439,
-0.0021711151909476175
],
[
-0.0023318028433934814,
-0.0021711151909476175,
0.047082355977915914
]
] | true
| null | null | null | null | null | 1.341744
| 0.849777
| null |
CO_3010859386401975142231825
|
3010859386401975142231825399335293485935940977538465521233355558430723055351551986680197700293810935764350821466060187011898026473963985422381221379217641
|
8617782973509173399222590999254432855330636237552876729598102995566287198075327155269537322637062944519918513337110027412358893978816721524433750704571479
|
[
[
5.662149,
0,
0
],
[
0,
5.662149,
0
],
[
0,
0,
5.662149
]
] |
[
[
0.001306,
-0.053755,
0.02445
],
[
2.873088,
0.011659,
0.023607
],
[
2.846815,
2.7911,
-0.003352
],
[
0.017639,
2.873257,
-0.03753
],
[
0.041261,
-0.042483,
2.804292
],
[
2.891716,
0.059685,
2.775472
],
[
-0.032812,
2.811766,
2.817429
],
[
2.766582,
2.844437,
2.806727
],
[
1.499224,
1.447245,
1.380885
],
[
4.237722,
1.38649,
1.466553
],
[
4.232173,
4.203239,
1.492939
],
[
1.424144,
4.21145,
1.477877
],
[
1.412197,
1.403986,
4.288398
],
[
4.205957,
1.410781,
4.291116
],
[
4.160887,
4.263881,
4.164114
],
[
1.479746,
4.267392,
4.293947
]
] |
[
true,
true,
true
] |
Al7Fe9
|
Al7Fe9
|
A9B7
|
[
"Al",
"Fe"
] |
[
0.4375,
0.5625
] |
[
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1952",
"training_set_AlFe_1953",
"training_set_AlFe_1954",
"training_set_AlFe_1955",
"training_set_AlFe_1956",
"training_set_AlFe_2006"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3412/MD_9327875887372596565583412.json
| null |
{"magnetic-moment": [[-0.00963, 0.0, 0.0], [-0.015033, 0.0, 0.0], [-0.011788, 0.0, 0.0], [-0.01537, 0.0, 0.0], [-0.014759, 0.0, 0.0], [-0.011052, 0.0, 0.0], [-0.012043, 0.0, 0.0], [2.044273, 0.0, 0.0], [0.482174, 0.0, 0.0], [0.285165, 0.0, 0.0], [0.331283, 0.0, 0.0], [0.366336, 0.0, 0.0], [0.737415, 0.0, 0.0], [0.531562, 0.0, 0.0], [0.572209, 0.0, 0.0], [0.617956, 0.0, 0.0]], "hash": "9327875887372596565583412365078373601844208026987930969295744218709787393508412261642962073475026712300466772515142702631874188511075148566731043130715318", "id": "MD_9327875887372596565583412"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4986532453461041385911851
|
4986532453461041385911851710583167859079204219709549611317506060818199879853593462500509453757511068374703430811796739084885664659070536761316239543529313
| 2025-04-16T21:43:25
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.745013
|
[
[
0.187477,
-0.182253,
0.280332
],
[
0.076967,
0.092488,
0.464487
],
[
0.14924,
-0.597643,
0.061262
],
[
-0.25115,
0.258554,
0.079777
],
[
-0.472013,
-0.685231,
-0.319774
],
[
-0.416182,
0.169205,
-0.687506
],
[
-0.829005,
-0.773819,
-0.095205
],
[
0.680958,
-0.044844,
0.476344
],
[
0.284788,
0.344928,
0.407159
],
[
0.374472,
0.151397,
-0.879956
],
[
0.409818,
0.660338,
0.256725
],
[
-0.117755,
0.104873,
-0.562073
],
[
-0.675391,
0.200691,
0.614426
],
[
0.096707,
0.882068,
0.170131
],
[
-0.294784,
-0.540509,
0.626549
],
[
0.795853,
-0.040245,
-0.892678
]
] |
[
[
0.003924267723280462,
0.001491495986757567,
-0.0003579692728967825
],
[
0.001491495986757567,
0.005629591571181663,
-0.0010446850729629621
],
[
-0.0003579692728967825,
-0.0010446850729629621,
0.004717126627541412
]
] | true
| null | null | null | null | null | 1.19661
| 0.776441
| null |
CO_7497361905155019122680055
|
7497361905155019122680055864599217126601244422566976957997148717077340773504470536661964006846414012618123788086599570367136613240389430401900951612021070
|
3098759270109229601235890203648720229316994828018274167251720212315884399597627616228312976163070355297624772371094432195010741461522591107970792536336301
|
[
[
5.719977,
0,
0
],
[
0,
5.719977,
0
],
[
0,
0,
5.719977
]
] |
[
[
-0.040205,
0.058424,
-0.026326
],
[
2.838481,
2.884813,
2.803532
],
[
2.849349,
0.073382,
-0.024861
],
[
2.903746,
2.846775,
-0.046719
],
[
0.037414,
2.940926,
0.011643
],
[
0.074102,
-0.001593,
2.905176
],
[
2.934291,
0.079473,
2.836937
],
[
-0.066386,
2.884585,
2.797469
],
[
1.404483,
1.423302,
1.37228
],
[
4.280431,
1.418383,
1.482046
],
[
4.231982,
4.262527,
1.362441
],
[
1.454419,
4.340376,
1.455505
],
[
1.498005,
1.44315,
4.213278
],
[
4.293129,
1.396704,
4.23816
],
[
4.312806,
4.364915,
4.20487
],
[
1.392414,
4.298792,
4.370692
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_228",
"training_set_AlFe_229",
"training_set_AlFe_230",
"training_set_AlFe_231",
"training_set_AlFe_232",
"training_set_AlFe_1501"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9477/MD_3540955244981622864789477.json
| null |
{"magnetic-moment": [[-0.066082, 0.0, 0.0], [-0.066193, 0.0, 0.0], [2.383922, 0.0, 0.0], [2.436182, 0.0, 0.0], [2.432419, 0.0, 0.0], [2.366856, 0.0, 0.0], [2.307959, 0.0, 0.0], [2.435486, 0.0, 0.0], [2.183324, 0.0, 0.0], [2.121672, 0.0, 0.0], [2.189295, 0.0, 0.0], [2.231056, 0.0, 0.0], [2.195141, 0.0, 0.0], [2.152074, 0.0, 0.0], [2.222301, 0.0, 0.0], [2.230125, 0.0, 0.0]], "hash": "3540955244981622864789477430251772520507590856217682835537690086033304644999489427944064904966344919391067002152105118863250886563295179211599277882617627", "id": "MD_3540955244981622864789477"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4441977174635113706571664
|
4441977174635113706571664588120301885053167238133845261691382021656957903160805838599358799293694205178919241073759769440557126296206209979746619459883805
| 2025-04-16T22:03:29
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.247336
|
[
[
-0.012965,
-0.022367,
0.016365
],
[
0.046152,
0.035091,
-0.01592
],
[
0.015518,
-0.015501,
0.013693
],
[
0.011002,
0.020208,
0.014436
],
[
-0.004629,
0.024144,
0.015839
],
[
-0.008962,
-0.018313,
-0.009672
],
[
0.011232,
-0.015996,
-0.02503
],
[
0.014128,
0.023309,
-0.024771
],
[
-0.006425,
0.019088,
-0.026823
],
[
-0.044338,
0.023485,
-0.018097
],
[
-0.040367,
-0.027056,
-0.020207
],
[
0.034808,
-0.0313,
-0.01862
],
[
0.039653,
0.027611,
0.016047
],
[
-0.04184,
0.021664,
0.029589
],
[
-0.046267,
-0.034254,
0.025427
],
[
0.033301,
-0.029813,
0.027744
]
] |
[
[
0.0012385775539585256,
0.0000349337265775686,
-0.00001474868606446214
],
[
0.0000349337265775686,
0.0011898875412675101,
0.000060037076281871066
],
[
-0.00001474868606446214,
0.000060037076281871066,
0.0012280855771179156
]
] | true
| null | null | null | null | null | 0.062933
| 0.042257
| null |
CO_9401631469177718437025738
|
9401631469177718437025738709297650734100017693537021076323162092576375546154407300348610474341298791737627688371233838648309573992459997081186608082400499
|
4205586001712945922366131371628788716843014847247866977624640216669119202317683933758434124079928683923808071091570161843007279659759515403743274105684809
|
[
[
5.714058,
0,
0
],
[
0.014292,
5.71404,
0
],
[
0.014292,
0.014256,
5.714035
]
] |
[
[
-0.038937,
-0.03884,
-0.038745
],
[
1.474595,
1.470912,
1.46725
],
[
2.869498,
-0.020302,
-0.020252
],
[
2.880348,
2.873152,
-0.015343
],
[
-0.013125,
2.86954,
-0.020252
],
[
-0.013125,
-0.013092,
2.869588
],
[
2.880348,
-0.008176,
2.873188
],
[
2.894004,
2.886775,
2.879588
],
[
-0.000971,
2.880359,
2.873188
],
[
4.280219,
1.452352,
1.448736
],
[
4.283662,
4.272961,
1.443879
],
[
1.463053,
4.276573,
1.448736
],
[
1.463053,
1.459398,
4.272955
],
[
4.283662,
1.454532,
4.269355
],
[
4.284297,
4.273595,
4.262956
],
[
1.465242,
4.280011,
4.269355
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1163",
"training_set_AlFe_1164",
"training_set_AlFe_1165",
"training_set_AlFe_1166",
"training_set_AlFe_1167",
"training_set_AlFe_1168",
"training_set_AlFe_1169",
"training_set_AlFe_1170",
"training_set_AlFe_1171",
"training_set_AlFe_1172",
"training_set_AlFe_1173",
"training_set_AlFe_1174",
"training_set_AlFe_1175",
"training_set_AlFe_1176"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4968/MD_4292665130854759185764968.json
| null |
{"magnetic-moment": [[-0.0526, 0.0, 0.0], [-0.0755, 0.0, 0.0], [1.8946, 0.0, 0.0], [2.3939, 0.0, 0.0], [2.1744, 0.0, 0.0], [2.2354, 0.0, 0.0], [2.2111, 0.0, 0.0], [2.2204, 0.0, 0.0], [2.1311, 0.0, 0.0], [1.963, 0.0, 0.0], [2.3673, 0.0, 0.0], [2.5471, 0.0, 0.0], [2.087, 0.0, 0.0], [2.0361, 0.0, 0.0], [2.0535, 0.0, 0.0], [2.2376, 0.0, 0.0]], "hash": "4292665130854759185764968814766158419513850152368139428998555615555893667844717153438030738077276585189398830580562222722516130032634080015398679091087713", "id": "MD_4292665130854759185764968"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4441223912804043497323978
|
4441223912804043497323978948701617664952519635678312498749536914931851260845713822677221779503584349271166965717713157987565568894257806664501621138631569
| 2025-04-16T18:22:38
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,191.829788
|
[
[
-0.149969,
-0.407079,
-0.035762
],
[
-0.134473,
-0.345846,
0.017895
],
[
0.139151,
0.368181,
0.036883
],
[
0.124125,
-0.293516,
-0.026513
],
[
0.118383,
0.286971,
-0.039179
],
[
-0.112128,
0.23023,
-0.03671
],
[
0.102639,
-0.23795,
0.008371
],
[
-0.098144,
0.235862,
0.028434
],
[
-0.141258,
0.095726,
0.135815
],
[
0.12357,
0.181011,
0.085728
],
[
0.129475,
-0.160914,
0.075426
],
[
-0.139062,
-0.17183,
0.08567
],
[
-0.090296,
0.235367,
-0.090573
],
[
0.073978,
0.198585,
-0.060501
],
[
0.179773,
-0.064583,
-0.122064
],
[
-0.125763,
-0.150215,
-0.062919
]
] |
[
[
0.06329986886799041,
-0.003117003415956973,
-0.001709206066577501
],
[
-0.003117003415956973,
0.060502505617388166,
-0.0030343720766394045
],
[
-0.001709206066577501,
-0.0030343720766394045,
0.059452690023923734
]
] | true
| null | null | null | null | null | 0.435296
| 0.277557
| null |
CO_7935416743580648324684296
|
7935416743580648324684296675430210903358494547477152709369375873226111847556408954025483169871096881566415991757745365663845346111509608324540066122883743
|
9363651421456466243846370076385992974795281828166461056141960575341679808908005579136610404791078033132138987264702207767415628750262039980543354791803679
|
[
[
5.657916,
0,
0
],
[
0,
5.657916,
0
],
[
0,
0,
5.901218
]
] |
[
[
0,
0,
0
],
[
0,
0,
2.950609
],
[
2.828958,
2.828958,
2.950609
],
[
2.828958,
0,
0
],
[
2.828958,
2.828958,
0
],
[
0,
2.828958,
0
],
[
2.828958,
0,
2.950609
],
[
0,
2.828958,
2.950609
],
[
1.428624,
1.428624,
1.446212
],
[
4.229292,
1.428624,
1.446212
],
[
4.229292,
4.229292,
1.446212
],
[
1.428624,
4.229292,
1.446212
],
[
1.428624,
1.428624,
4.455007
],
[
4.229292,
1.428624,
4.455007
],
[
4.229292,
4.229292,
4.455007
],
[
1.428624,
4.229292,
4.455007
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1233",
"training_set_AlFe_1234",
"training_set_AlFe_1235",
"training_set_AlFe_1236",
"training_set_AlFe_1237",
"training_set_AlFe_1238",
"training_set_AlFe_1239",
"training_set_AlFe_1240",
"training_set_AlFe_1241",
"training_set_AlFe_1242",
"training_set_AlFe_1243",
"training_set_AlFe_1244",
"training_set_AlFe_1245",
"training_set_AlFe_1246",
"training_set_AlFe_1746",
"verification_set_AlFe_231",
"verification_set_AlFe_232",
"verification_set_AlFe_233",
"verification_set_AlFe_234",
"verification_set_AlFe_235",
"verification_set_AlFe_236",
"verification_set_AlFe_237"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3637/MD_4231133045529758932163637.json
| null |
{"magnetic-moment": [[-0.0508, 0.0, 0.0], [-0.0526, 0.0, 0.0], [-0.0735, 0.0, 0.0], [2.7962, 0.0, 0.0], [2.1779, 0.0, 0.0], [2.1027, 0.0, 0.0], [3.0924, 0.0, 0.0], [1.8304, 0.0, 0.0], [2.6273, 0.0, 0.0], [1.4653, 0.0, 0.0], [1.7687, 0.0, 0.0], [1.7993, 0.0, 0.0], [2.7934, 0.0, 0.0], [1.632, 0.0, 0.0], [2.3854, 0.0, 0.0], [2.2958, 0.0, 0.0]], "hash": "423113304552975893216363706805388724161222526750688522432012869780717288323479989182910979412653907359434414787120462165480115567433980276890879900349233", "id": "MD_4231133045529758932163637"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4444689336636695751673185
|
4444689336636695751673185741519796884132122158791310599722026759114561757498485024545695383698322954326684938956190577275635945584976738605700582176771510
| 2025-04-16T16:09:32
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -915.054163
|
[
[
0.094849,
0.103552,
0.020972
],
[
0.102308,
0.007706,
-0.11906
],
[
-0.109626,
-0.001683,
0.113334
],
[
0.030309,
0.152532,
0.030557
],
[
0.00271,
0.007206,
0.042201
],
[
0.242193,
-0.057708,
0.123066
],
[
0.086952,
0.087315,
-0.033997
],
[
0.053743,
0.141196,
0.025445
],
[
-0.157495,
0.015717,
-0.142041
],
[
-0.128546,
-0.105591,
0.031655
],
[
-0.119952,
-0.066279,
0.061323
],
[
-0.079842,
-0.099618,
-0.127852
],
[
0.023639,
-0.109316,
0.062877
],
[
0.032281,
-0.086236,
-0.003608
],
[
-0.034791,
0.068009,
-0.016072
],
[
-0.038733,
-0.056802,
-0.068802
]
] |
[
[
0.0005050379524299697,
0.00009478979909478904,
0.000058145899016728425
],
[
0.00009478979909478904,
0.0004935723001657221,
0.0001518496755236138
],
[
0.000058145899016728425,
0.0001518496755236138,
0.0012211887095338147
]
] | true
| null | null | null | null | null | 0.277728
| 0.14535
| null |
CO_6903309458632866593385642
|
690330945863286659338564248209765266827796593248856979290268621825690380566639277649752116236091977482198099452055424915804678711095360676889119911957173
|
9898679578254013763950341472119888475394217541183372454174403947180839030189487405275195529022087022144717677701890120038059382184768529431385779988575615
|
[
[
6.46367,
0,
0
],
[
0,
6.46367,
0
],
[
0,
0,
6.46367
]
] |
[
[
-0.023443,
-0.01621,
-0.014047
],
[
3.217421,
0.025883,
0.012735
],
[
3.246766,
3.232223,
-0.019142
],
[
0.02047,
3.209536,
0.017242
],
[
-0.015932,
-0.005674,
3.233904
],
[
3.199711,
0.028467,
3.229638
],
[
3.214125,
3.224854,
3.238622
],
[
-0.003529,
3.227246,
3.204559
],
[
1.643841,
1.611328,
1.64313
],
[
4.873284,
1.639575,
1.60745
],
[
4.856608,
4.866756,
1.601374
],
[
1.642936,
4.879554,
1.640867
],
[
1.586185,
1.644681,
4.834308
],
[
4.84827,
1.643259,
4.841354
],
[
4.847753,
4.825389,
4.843681
],
[
1.621993,
4.86333,
4.869794
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1074",
"training_set_Al_1075",
"training_set_Al_1076",
"training_set_Al_1077",
"training_set_Al_1078",
"training_set_Al_1682"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3291/MD_1756310105804513563993291.json
| null |
{"magnetic-moment": [[-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], "hash": "1756310105804513563993291820969871412014791049715808549619185694956090371143192417057753409113126115563920409089712001732497697145612358260152526040267006", "id": "MD_1756310105804513563993291"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4447755115897169924951713
|
4447755115897169924951713014394376779543103633756514141875231542862374093813144077692561586922976445424723716392909198401594878651412497978618910362593282
| 2025-04-16T18:11:21
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.494259
|
[
[
-0.269479,
0.627742,
-0.323434
],
[
0.646414,
-0.650772,
-0.022064
],
[
0.475077,
-0.478253,
0.236399
],
[
0.354871,
0.320558,
-0.795982
],
[
0.526299,
0.692952,
0.011334
],
[
-0.211455,
-0.341166,
-0.491624
],
[
0.015152,
-0.630754,
-0.37305
],
[
0.405944,
-0.112491,
0.27421
],
[
0.362386,
0.500142,
0.147814
],
[
-0.219713,
0.165502,
-0.503131
],
[
-0.445452,
0.334275,
-0.176302
],
[
-0.077893,
-0.271947,
0.982276
],
[
-0.674733,
-0.306844,
0.820058
],
[
-0.105176,
-0.060953,
0.680613
],
[
-0.115019,
-0.194364,
-0.296628
],
[
-0.667224,
0.406372,
-0.170491
]
] |
[
[
-0.029911184183970336,
-0.0014386179214430838,
-0.001136697400496733
],
[
-0.0014386179214430838,
-0.028258214114617045,
-0.0010650760832772227
],
[
-0.001136697400496733,
-0.0010650760832772227,
-0.025073721260481897
]
] | true
| null | null | null | null | null | 1.105402
| 0.740055
| null |
CO_6646214192359678445932742
|
6646214192359678445932742611884527447874142019849192985041964566160742697520763022923936724490474649731963779829607575555216870025835676536841883684386766
|
11179291704589399902429270068442292932210235614341888117517796399831541464211889441785512759746634151052420541210061512414385510684838353498544540352220447
|
[
[
5.237541,
0,
0
],
[
0,
5.237541,
0
],
[
0,
0,
7.268984
]
] |
[
[
0.011331,
-0.05018,
0.019218
],
[
2.564981,
2.641187,
0.016538
],
[
-0.042502,
0.049194,
3.610577
],
[
2.565505,
2.630084,
3.677597
],
[
2.593368,
-0.039763,
-0.028492
],
[
0.0022,
2.61589,
0.084458
],
[
2.612066,
0.047968,
3.684939
],
[
-0.040086,
2.66198,
3.570307
],
[
1.262352,
1.254286,
1.809323
],
[
3.883898,
1.271675,
1.861587
],
[
3.965185,
3.877194,
1.84356
],
[
1.359823,
3.977022,
1.748772
],
[
1.365584,
1.336725,
5.37803
],
[
3.979798,
1.359247,
5.400419
],
[
3.981159,
3.95691,
5.483721
],
[
1.369931,
3.894531,
5.462932
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_624",
"training_set_AlFe_625",
"training_set_AlFe_1586"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3044/MD_8765561769270432570103044.json
| null |
{"magnetic-moment": [[-0.065595, 0.0, 0.0], [-0.065507, 0.0, 0.0], [-0.065602, 0.0, 0.0], [-0.065634, 0.0, 0.0], [2.377412, 0.0, 0.0], [2.38054, 0.0, 0.0], [2.366117, 0.0, 0.0], [2.367348, 0.0, 0.0], [2.336198, 0.0, 0.0], [2.362982, 0.0, 0.0], [2.340528, 0.0, 0.0], [2.315461, 0.0, 0.0], [2.345216, 0.0, 0.0], [2.388945, 0.0, 0.0], [2.376247, 0.0, 0.0], [2.342992, 0.0, 0.0]], "hash": "8765561769270432570103044749339391168073207627844905790193434032435626421796405191143990402812642460501075994855842171461554215157391966579993429104817353", "id": "MD_8765561769270432570103044"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4448669085816736139122615
|
444866908581673613912261514906197483843740942033419340267805911856211799461003246797488171191710435600527864814028513312472750975918596684275823011839214
| 2025-04-16T21:44:51
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,210.038331
|
[
[
-0.032096,
0.014054,
0.002122
],
[
0.031899,
0.010243,
0.002124
],
[
-0.024021,
-0.013865,
0.002171
],
[
0.024615,
0.013979,
-0.00216
],
[
0.031849,
-0.013925,
-0.00213
],
[
-0.032116,
-0.010508,
-0.002105
],
[
-0.008856,
0.003552,
-0.001315
],
[
0.007921,
-0.003137,
0.001315
],
[
-0.031495,
-0.031357,
0.031532
],
[
0.030686,
-0.030821,
0.030682
],
[
0.031447,
0.031595,
0.031573
],
[
-0.030437,
0.030302,
0.030166
],
[
-0.030298,
-0.03022,
-0.030284
],
[
0.031903,
-0.03189,
-0.031852
],
[
0.030413,
0.030546,
-0.03062
],
[
-0.031415,
0.031451,
-0.031218
]
] |
[
[
-0.0008242973857280242,
0.0003739225702225401,
0.0001824830023134488
],
[
0.0003739225702225401,
-0.0007852317801091209,
0.00009533281038874088
],
[
0.0001824830023134488,
0.00009533281038874088,
-0.0008186613029873516
]
] | true
| null | null | null | null | null | 0.055221
| 0.040093
| null |
CO_9945984057438977815030019
|
9945984057438977815030019581490968070252269452446318763444704360979631134252434979797704314208277659064870873823257996885778460585138099389290434841215729
|
1207769903772672074692767709138522841037134285660374909283041601655117699617131787157047380858725495334159794332539425227052414478379319380064528390701498
|
[
[
5.704052,
0,
0
],
[
0,
5.704052,
0
],
[
0,
0,
5.704052
]
] |
[
[
0,
0,
0
],
[
2.852026,
0,
0
],
[
0,
2.852026,
0
],
[
2.852026,
0,
2.852026
],
[
2.852026,
2.852026,
2.852026
],
[
0,
2.852026,
2.852026
],
[
0,
0,
2.852026
],
[
2.852026,
2.852026,
0
],
[
1.426013,
1.426013,
1.426013
],
[
4.278039,
1.426013,
1.426013
],
[
4.278039,
4.278039,
1.426013
],
[
1.426013,
4.278039,
1.426013
],
[
1.426013,
1.426013,
4.278039
],
[
4.278039,
1.426013,
4.278039
],
[
4.278039,
4.278039,
4.278039
],
[
1.426013,
4.278039,
4.278039
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1359",
"training_set_AlFe_1360",
"training_set_AlFe_1361",
"training_set_AlFe_1362",
"training_set_AlFe_1363",
"training_set_AlFe_1364",
"training_set_AlFe_1365",
"training_set_AlFe_1366",
"training_set_AlFe_1367",
"training_set_AlFe_1368",
"training_set_AlFe_1369",
"training_set_AlFe_1370",
"training_set_AlFe_1371",
"training_set_AlFe_1372",
"verification_set_AlFe_294",
"verification_set_AlFe_295",
"verification_set_AlFe_296",
"verification_set_AlFe_297",
"verification_set_AlFe_298",
"verification_set_AlFe_299",
"verification_set_AlFe_300"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9270/MD_1256788676615617261009270.json
| null |
{"magnetic-moment": [[-0.0246, 0.0, 0.0], [-0.0255, 0.0, 0.0], [-0.0308, 0.0, 0.0], [-0.021, 0.0, 0.0], [-0.0201, 0.0, 0.0], [-0.0311, 0.0, 0.0], [1.5598, 0.0, 0.0], [2.6289, 0.0, 0.0], [0.9964, 0.0, 0.0], [0.7002, 0.0, 0.0], [0.7591, 0.0, 0.0], [0.5461, 0.0, 0.0], [0.7399, 0.0, 0.0], [0.621, 0.0, 0.0], [1.0166, 0.0, 0.0], [0.828, 0.0, 0.0]], "hash": "12567886766156172610092705730041903169763505368366261448639992267062394509052076513546626668535134467055412312479141642002251061774159039688866041592619728", "id": "MD_1256788676615617261009270"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4448639223264304012076949
|
4448639223264304012076949962409135470710060315540975705367984912397223873464536677611536614839388479219723555447710643687249229105912180806615959154800387
| 2025-04-16T17:24:18
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -37,538.265615
|
[
[
-0.118731,
0.044738,
0.07367
],
[
-0.004999,
0.066172,
0.017229
],
[
0.034306,
-0.057061,
0.119557
],
[
0.003503,
0.092956,
0.012737
],
[
-0.081647,
-0.04945,
-0.039452
],
[
-0.02501,
0.019883,
0.122076
],
[
-0.064268,
-0.103024,
0.029663
],
[
0.050225,
0.054495,
-0.056466
],
[
-0.010317,
0.039597,
-0.011894
],
[
0.093321,
0.028799,
-0.075393
],
[
0.071254,
-0.006697,
0.000529
],
[
-0.027295,
0.035755,
-0.028578
],
[
-0.097792,
-0.103524,
-0.044307
],
[
0.018193,
-0.081343,
-0.030703
],
[
0.09034,
0.134188,
0.007839
],
[
0.068919,
-0.115485,
-0.096507
]
] |
[
[
-0.028911968504989435,
0.00019851119774871702,
0.00021077576318107762
],
[
0.00019851119774871702,
-0.029058481690210417,
-0.00022370192858078183
],
[
0.00021077576318107762,
-0.00022370192858078183,
-0.029168606877227506
]
] | true
| null | null | null | null | null | 0.16553
| 0.109373
| null |
CO_1085943910771182324819355
|
10859439107711823248193556570758075691756737803268616440239566818432457954788599151116330374094404607306783255329386278761369261646948798982389202850393080
|
4275942630683989773950295284676452690164037708575761376065168829735837115550696802686791482364728365835879225249766284689900058590932411271806192717777128
|
[
[
5.800762,
0,
0
],
[
0,
5.800762,
0
],
[
0,
0,
5.800762
]
] |
[
[
0.008201,
0.008563,
-0.007104
],
[
2.899859,
-0.002537,
0.002132
],
[
-0.007868,
2.895857,
-0.008382
],
[
-0.007609,
-0.005624,
2.904674
],
[
2.909546,
2.904558,
2.904442
],
[
2.899279,
2.894754,
-0.006554
],
[
2.906298,
0.009844,
2.900961
],
[
-0.01015,
2.888896,
2.909894
],
[
1.455121,
1.458776,
1.468057
],
[
4.336302,
1.449495,
1.464692
],
[
4.338332,
4.343321,
1.455469
],
[
1.452859,
4.332937,
1.464983
],
[
1.469043,
1.467593,
4.342857
],
[
4.336418,
1.464054,
4.347787
],
[
4.33462,
4.331371,
4.347903
],
[
1.44845,
4.353588,
4.350166
]
] |
[
true,
true,
true
] |
Al5Fe11
|
Al5Fe11
|
A11B5
|
[
"Al",
"Fe"
] |
[
0.3125,
0.6875
] |
[
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_703",
"training_set_AlFe_704",
"training_set_AlFe_705",
"training_set_AlFe_706",
"training_set_AlFe_707",
"training_set_AlFe_1606"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0185/MD_1162771397623087873500185.json
| null |
{"magnetic-moment": [[-0.056586, 0.0, 0.0], [-0.044584, 0.0, 0.0], [-0.044542, 0.0, 0.0], [-0.044625, 0.0, 0.0], [-0.05408, 0.0, 0.0], [2.502908, 0.0, 0.0], [2.50757, 0.0, 0.0], [2.507749, 0.0, 0.0], [1.788171, 0.0, 0.0], [1.764159, 0.0, 0.0], [1.787996, 0.0, 0.0], [1.799919, 0.0, 0.0], [1.754844, 0.0, 0.0], [1.74104, 0.0, 0.0], [1.75357, 0.0, 0.0], [1.767379, 0.0, 0.0]], "hash": "1162771397623087873500185118639309872056146338714939099248848698717416075854656941764014806931494654265275350192027679172393279208770085467365729360086072", "id": "MD_1162771397623087873500185"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4451997431741969869656640
|
4451997431741969869656640004474029979790863661387861671435813290933669753737543335395282087316756548577552041642634037342713345923199700069639913055237669
| 2025-04-16T16:06:08
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -30,881.385189
|
[
[
0.355309,
0.132463,
-0.306458
],
[
-0.010209,
0.285045,
-0.102496
],
[
0.375075,
-0.427149,
-0.496131
],
[
0.277152,
0.025431,
0.14368
],
[
-0.21141,
0.068056,
0.277867
],
[
0.281093,
-0.312153,
-0.326238
],
[
-0.48717,
0.327804,
0.104662
],
[
-0.524198,
-0.610147,
0.509305
],
[
-0.296366,
-0.124287,
-0.271802
],
[
0.095686,
0.377239,
0.067253
],
[
-0.092864,
0.737147,
-0.398671
],
[
-0.312237,
-0.093384,
-0.141908
],
[
0.033173,
0.110229,
0.748888
],
[
-0.193439,
-0.262247,
-0.125493
],
[
0.577935,
-0.333092,
0.108188
],
[
0.13247,
0.099044,
0.209354
]
] |
[
[
-0.03032251835989342,
-0.0010333504923903582,
-0.0013055177393336234
],
[
-0.0010333504923903582,
-0.029001552885473236,
-0.0007646597660302096
],
[
-0.0013055177393336234,
-0.0007646597660302096,
-0.028606153282348536
]
] | true
| null | null | null | null | null | 0.952079
| 0.522401
| null |
CO_9840133123397570347878459
|
9840133123397570347878459544773487221595792099590142419015224716228282939080628515657505147416104955260877180685593949675093054312864638658453992283923867
|
517348386005395357114910504159837817849904068536554601336056115042725147605378703655032676198928300544218238716658482896925144478705076906126039607310882
|
[
[
5.776536,
0,
0
],
[
0,
5.776536,
0
],
[
0,
0,
5.776536
]
] |
[
[
-0.02831,
-0.02562,
0.016738
],
[
2.874346,
-0.040842,
0.000833
],
[
2.826979,
2.955449,
0.02596
],
[
-0.009426,
2.901381,
-0.026036
],
[
0.017493,
0.005419,
2.825823
],
[
2.882318,
0.054335,
2.903749
],
[
0.068908,
2.836452,
2.833333
],
[
2.9536,
2.947535,
2.827845
],
[
1.521886,
1.465911,
1.453434
],
[
4.298493,
1.440726,
1.412247
],
[
4.336965,
4.25413,
1.502477
],
[
1.486245,
4.337716,
1.48145
],
[
1.467991,
1.469724,
4.246389
],
[
4.322639,
1.505365,
4.326567
],
[
4.276658,
4.33737,
4.268167
],
[
1.444249,
4.318711,
4.254014
]
] |
[
true,
true,
true
] |
Al7Fe9
|
Al7Fe9
|
A9B7
|
[
"Al",
"Fe"
] |
[
0.4375,
0.5625
] |
[
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1924",
"training_set_AlFe_1925",
"training_set_AlFe_1926",
"training_set_AlFe_1927",
"training_set_AlFe_1928",
"training_set_AlFe_2000"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7476/MD_4653941456647237172437476.json
| null |
{"magnetic-moment": [[-0.014842, 0.0, 0.0], [-0.022068, 0.0, 0.0], [-0.018813, 0.0, 0.0], [-0.022514, 0.0, 0.0], [-0.022301, 0.0, 0.0], [-0.019035, 0.0, 0.0], [-0.018692, 0.0, 0.0], [2.18652, 0.0, 0.0], [0.521884, 0.0, 0.0], [0.750422, 0.0, 0.0], [0.538549, 0.0, 0.0], [0.379978, 0.0, 0.0], [0.85196, 0.0, 0.0], [1.064959, 0.0, 0.0], [0.882651, 0.0, 0.0], [0.663738, 0.0, 0.0]], "hash": "4653941456647237172437476322074728416184599352683927387703487854088188187867463844298289451780269647659865665466165281843969356537558319475770838125635862", "id": "MD_4653941456647237172437476"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4459835571118661056631987
|
4459835571118661056631987202260478629117621450400258791602028094150717840178163007362171554850713015276960540262419068208617985468062650345502928893799935
| 2025-04-16T20:10:41
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.470858
|
[
[
-0.269792,
0.57344,
-0.434435
],
[
0.627371,
-0.611803,
-0.123801
],
[
0.484861,
-0.518363,
0.357772
],
[
0.342802,
0.352169,
-0.683612
],
[
0.522494,
0.679231,
-0.049426
],
[
-0.211053,
-0.313596,
-0.522623
],
[
0.005901,
-0.644479,
-0.302077
],
[
0.396965,
-0.094473,
0.334937
],
[
0.351104,
0.518431,
0.129529
],
[
-0.211214,
0.175203,
-0.526536
],
[
-0.426213,
0.322056,
-0.196801
],
[
-0.087613,
-0.290019,
0.95665
],
[
-0.669564,
-0.285752,
0.814197
],
[
-0.087131,
-0.044027,
0.689429
],
[
-0.099376,
-0.203249,
-0.282609
],
[
-0.66954,
0.385233,
-0.160594
]
] |
[
[
-0.03328715405506933,
-0.0016737043626694767,
-0.0010867528444714152
],
[
-0.0016737043626694767,
-0.03160961740579656,
-0.0011663570518629304
],
[
-0.0010867528444714152,
-0.0011663570518629304,
-0.02853405136892633
]
] | true
| null | null | null | null | null | 1.092194
| 0.736164
| null |
CO_6646214192359678445932742
|
6646214192359678445932742611884527447874142019849192985041964566160742697520763022923936724490474649731963779829607575555216870025835676536841883684386766
|
11179291704589399902429270068442292932210235614341888117517796399831541464211889441785512759746634151052420541210061512414385510684838353498544540352220447
|
[
[
5.237541,
0,
0
],
[
0,
5.237541,
0
],
[
0,
0,
7.268984
]
] |
[
[
0.011331,
-0.05018,
0.019218
],
[
2.564981,
2.641187,
0.016538
],
[
-0.042502,
0.049194,
3.610577
],
[
2.565505,
2.630084,
3.677597
],
[
2.593368,
-0.039763,
-0.028492
],
[
0.0022,
2.61589,
0.084458
],
[
2.612066,
0.047968,
3.684939
],
[
-0.040086,
2.66198,
3.570307
],
[
1.262352,
1.254286,
1.809323
],
[
3.883898,
1.271675,
1.861587
],
[
3.965185,
3.877194,
1.84356
],
[
1.359823,
3.977022,
1.748772
],
[
1.365584,
1.336725,
5.37803
],
[
3.979798,
1.359247,
5.400419
],
[
3.981159,
3.95691,
5.483721
],
[
1.369931,
3.894531,
5.462932
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_624",
"training_set_AlFe_625",
"training_set_AlFe_1586"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3044/MD_8765561769270432570103044.json
| null |
{"magnetic-moment": [[-0.065595, 0.0, 0.0], [-0.065507, 0.0, 0.0], [-0.065602, 0.0, 0.0], [-0.065634, 0.0, 0.0], [2.377412, 0.0, 0.0], [2.38054, 0.0, 0.0], [2.366117, 0.0, 0.0], [2.367348, 0.0, 0.0], [2.336198, 0.0, 0.0], [2.362982, 0.0, 0.0], [2.340528, 0.0, 0.0], [2.315461, 0.0, 0.0], [2.345216, 0.0, 0.0], [2.388945, 0.0, 0.0], [2.376247, 0.0, 0.0], [2.342992, 0.0, 0.0]], "hash": "8765561769270432570103044749339391168073207627844905790193434032435626421796405191143990402812642460501075994855842171461554215157391966579993429104817353", "id": "MD_8765561769270432570103044"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4455086099160775831940539
|
44550860991607758319405394387618107569843304617811845652385708737522308844944245070624643008779182799367806099122557683374444873137263570122554933595139
| 2025-04-16T20:11:54
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.398816
|
[
[
0.006147,
0.290422,
-0.654675
],
[
0.719159,
0.443853,
0.443204
],
[
0.45566,
-0.614567,
0.217744
],
[
-0.586202,
0.315276,
-0.087626
],
[
0.764912,
0.628809,
0.754098
],
[
-0.5116,
0.136507,
-0.390303
],
[
0.106122,
-0.422091,
0.630146
],
[
-0.653573,
-0.477048,
0.193803
],
[
0.339284,
-0.123014,
-0.401672
],
[
-0.011118,
0.730902,
-0.538816
],
[
-0.54675,
-0.606169,
-0.612902
],
[
0.157465,
0.433068,
-0.422476
],
[
-0.259274,
-0.421068,
-0.008481
],
[
0.570496,
-0.312023,
-0.331969
],
[
-0.134892,
-0.492151,
0.618066
],
[
-0.415837,
0.489295,
0.59186
]
] |
[
[
-0.023736546586861793,
0.00045420086059965055,
0.00044334063472061365
],
[
0.00045420086059965055,
-0.02528871628383207,
-0.00136718384949735
],
[
0.00044334063472061365,
-0.00136718384949735,
-0.022932627728429775
]
] | true
| null | null | null | null | null | 1.244651
| 0.789445
| null |
CO_4748669751987539247272990
|
4748669751987539247272990865838020059219909684690285295443107086604347013417828570573668118883878819971146122087572626858653683684365726914505222732586905
|
3924039113760092779524550559921661290268632643249853973256848619757155747351834185868788698229227329736459776244482312046420982667443013755655617988944257
|
[
[
5.714496,
0,
0
],
[
0,
5.714496,
0
],
[
0,
0,
5.960231
]
] |
[
[
0.038421,
-0.049256,
0.048848
],
[
-0.048718,
-0.007282,
2.989592
],
[
2.844447,
2.918964,
2.912824
],
[
2.925593,
-0.05704,
0.023977
],
[
2.790217,
2.808675,
-0.053715
],
[
0.032499,
2.848848,
0.049049
],
[
2.832847,
0.062968,
2.913242
],
[
0.060156,
2.907021,
2.984586
],
[
1.390165,
1.447539,
1.51223
],
[
4.276729,
1.38748,
1.505733
],
[
4.333816,
4.315873,
1.526475
],
[
1.429995,
4.241299,
1.496495
],
[
1.463597,
1.466397,
4.494908
],
[
4.210212,
1.497598,
4.552424
],
[
4.278272,
4.31793,
4.437094
],
[
1.501312,
4.257471,
4.441802
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_381",
"training_set_AlFe_382",
"training_set_AlFe_383",
"training_set_AlFe_1533"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5877/MD_4870788625426723461125877.json
| null |
{"magnetic-moment": [[-0.066573, 0.0, 0.0], [-0.059615, 0.0, 0.0], [-0.063822, 0.0, 0.0], [2.519821, 0.0, 0.0], [2.524773, 0.0, 0.0], [2.523308, 0.0, 0.0], [2.424779, 0.0, 0.0], [2.427895, 0.0, 0.0], [2.142325, 0.0, 0.0], [2.199415, 0.0, 0.0], [2.09842, 0.0, 0.0], [2.078126, 0.0, 0.0], [2.246628, 0.0, 0.0], [2.313179, 0.0, 0.0], [2.214281, 0.0, 0.0], [2.190688, 0.0, 0.0]], "hash": "4870788625426723461125877087754659067192350740479921485700298010465192926656805569568487064857632901305068245652499805779718888051403196670666208553120729", "id": "MD_4870788625426723461125877"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1011593298614119413521062
|
10115932986141194135210624194570336571147439925021804604619502349814045841484003342672095069311169849733819414741912892960747181559262932072001599604392380
| 2025-04-16T16:51:12
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.241465
|
[
[
0.285773,
0.62145,
-0.617932
],
[
-0.169661,
0.480541,
0.930748
],
[
-0.014765,
0.704662,
0.3327
],
[
0.124801,
-0.213369,
-0.486262
],
[
0.506488,
-0.478061,
0.808944
],
[
-0.490064,
-0.265247,
0.784087
],
[
-0.466956,
-0.092083,
-0.498273
],
[
0.325673,
0.87249,
0.873571
],
[
0.668366,
0.033461,
-0.555004
],
[
-0.973008,
-0.390569,
-0.476867
],
[
-0.573299,
-0.491313,
-0.026401
],
[
0.244345,
-0.584985,
0.466683
],
[
0.277414,
-0.317897,
-0.215264
],
[
0.369629,
0.416137,
-0.392012
],
[
0.487229,
-0.449617,
-0.417266
],
[
-0.601964,
0.154401,
-0.511454
]
] |
[
[
0.006573045607631924,
0.0014120727831307023,
-0.0006887567735503435
],
[
0.0014120727831307023,
0.006101886566737249,
0.0006747445855627355
],
[
-0.0006887567735503435,
0.0006747445855627355,
0.009534754035027796
]
] | true
| null | null | null | null | null | 1.276882
| 0.850607
| null |
CO_8678354830339750114264496
|
8678354830339750114264496922358900972257597440147317041392146936325217582571299228505436908083114936352312261568991496584346066218726691586896070958334024
|
9700266867332773522883727353170087899294675475579370759903637997510369561714741016089142775935647261014419957483178955583594439890269861629481147400795271
|
[
[
5.868685,
0,
0
],
[
0,
5.868685,
0
],
[
0,
0,
5.531312
]
] |
[
[
-0.031926,
-0.050305,
0.056585
],
[
2.940798,
-0.02138,
-0.031128
],
[
-0.033339,
2.865151,
-0.041424
],
[
2.922664,
2.976539,
2.814885
],
[
2.888215,
2.982994,
-0.037327
],
[
0.063476,
0.005754,
2.740378
],
[
2.976656,
0.01885,
2.811676
],
[
-0.036182,
2.879118,
2.725388
],
[
1.422217,
1.45919,
1.469559
],
[
4.470002,
1.486831,
1.471827
],
[
4.456034,
4.442712,
1.449702
],
[
1.447042,
4.450048,
1.369995
],
[
1.427382,
1.476268,
4.146935
],
[
4.37534,
1.403144,
4.169005
],
[
4.392007,
4.455799,
4.151305
],
[
1.474918,
4.397347,
4.181174
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_609",
"training_set_AlFe_610",
"training_set_AlFe_611",
"training_set_AlFe_612",
"training_set_AlFe_613",
"training_set_AlFe_1581"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1714/MD_8948005679915806500161714.json
| null |
{"magnetic-moment": [[-0.062189, 0.0, 0.0], [-0.051017, 0.0, 0.0], [-0.051167, 0.0, 0.0], [-0.059137, 0.0, 0.0], [2.420541, 0.0, 0.0], [2.414146, 0.0, 0.0], [2.487785, 0.0, 0.0], [2.46425, 0.0, 0.0], [2.034501, 0.0, 0.0], [1.989821, 0.0, 0.0], [1.977856, 0.0, 0.0], [2.007504, 0.0, 0.0], [2.004675, 0.0, 0.0], [1.965911, 0.0, 0.0], [1.956768, 0.0, 0.0], [1.977435, 0.0, 0.0]], "hash": "894800567991580650016171476779727299463267487894840383877696173601772996652583209847111919246858133114555424761366933931757573941054923434667820538184070", "id": "MD_8948005679915806500161714"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1011969782948446475226067
|
10119697829484464752260679317129299573263560742145159340489591937621076159687375612300428530881454560433559985257329898712068110770381898245317520480499205
| 2025-04-16T21:56:50
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,209.428252
|
[
[
0.156494,
0.250673,
0.758852
],
[
-0.520633,
0.66442,
0.054564
],
[
-1.155707,
0.62694,
-1.091069
],
[
-0.732601,
0.874795,
-0.138937
],
[
0.625378,
0.35451,
-0.383565
],
[
-1.315554,
-0.20827,
-0.605241
],
[
-0.264246,
-0.071549,
-1.184066
],
[
0.098022,
0.338749,
-0.211136
],
[
0.799134,
-1.216581,
0.417173
],
[
0.323344,
-0.280265,
0.369189
],
[
0.632411,
-0.867554,
0.557513
],
[
0.022574,
-0.107787,
0.456361
],
[
0.250994,
-0.347751,
0.362212
],
[
-0.339637,
0.988887,
-0.387234
],
[
0.609455,
-1.097763,
0.508153
],
[
0.810571,
0.098547,
0.517231
]
] |
[
[
0.049069789796797915,
-0.00255880028879273,
0.003641221525930782
],
[
-0.00255880028879273,
0.04797712624318429,
-0.002156366504883155
],
[
0.003641221525930782,
-0.002156366504883155,
0.049040448462397135
]
] | true
| null | null | null | null | null | 1.70855
| 1.011145
| null |
CO_5959952119292694172063032
|
5959952119292694172063032860908265382265674505538276781515360702816809562242101887325120574322492798268986290676649751137961677351465240171256253684303249
|
248785539223050019741047404034333801563888490105525556900968412565858407436245097456400927160010272744757888628043207555333659816904249499332251130264949
|
[
[
5.647012,
0,
0
],
[
0,
5.647012,
0
],
[
0,
0,
5.647012
]
] |
[
[
-0.01914,
-0.026176,
-0.056255
],
[
2.796683,
-0.040208,
-0.032828
],
[
0.067228,
2.815939,
0.067736
],
[
2.84248,
-0.038645,
2.79928
],
[
2.766302,
2.794198,
2.858461
],
[
0.045483,
2.868513,
2.863487
],
[
-0.005082,
0.031659,
2.886188
],
[
2.799054,
2.807243,
0.002115
],
[
1.348563,
1.469917,
1.393626
],
[
4.192116,
1.453371,
1.36285
],
[
4.17365,
4.286477,
1.357768
],
[
1.392553,
4.275409,
1.379847
],
[
1.378605,
1.424798,
4.214591
],
[
4.240002,
1.364487,
4.268915
],
[
4.176869,
4.288906,
4.192229
],
[
1.346643,
4.249828,
4.188502
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1873",
"training_set_AlFe_1874",
"training_set_AlFe_1875",
"training_set_AlFe_1876",
"training_set_AlFe_1877",
"training_set_AlFe_1990"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7808/MD_7104210669345963862817808.json
| null |
{"magnetic-moment": [[-0.022689, 0.0, 0.0], [-0.022695, 0.0, 0.0], [-0.022709, 0.0, 0.0], [-0.022967, 0.0, 0.0], [-0.023035, 0.0, 0.0], [-0.022372, 0.0, 0.0], [2.169688, 0.0, 0.0], [2.197862, 0.0, 0.0], [0.666813, 0.0, 0.0], [1.013608, 0.0, 0.0], [0.815288, 0.0, 0.0], [0.553258, 0.0, 0.0], [0.592225, 0.0, 0.0], [0.8894, 0.0, 0.0], [0.704669, 0.0, 0.0], [0.467462, 0.0, 0.0]], "hash": "7104210669345963862817808396113067791706968243380453642784295867974538898469391200105680537732907933918202327877056523350983770697154246609757701313434026", "id": "MD_7104210669345963862817808"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4460772718774060156442696
|
4460772718774060156442696482419366132330034880909121859462368597350204910929411293895440996201461076259627458416913507551966295596789256016637394792213247
| 2025-04-16T21:13:01
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -914.744503
|
[
[
-0.22182,
-0.179861,
-0.289593
],
[
0.379303,
0.170514,
0.005053
],
[
-0.32564,
-0.387915,
-0.279931
],
[
0.349284,
0.096229,
-0.343508
],
[
-0.125185,
-0.01252,
0.113317
],
[
0.268566,
0.302195,
0.030584
],
[
-0.375791,
0.137701,
-0.09343
],
[
0.191482,
0.010282,
-0.156158
],
[
0.281683,
0.326902,
0.161813
],
[
-0.108314,
-0.251223,
0.080314
],
[
0.060995,
0.363343,
0.227379
],
[
-0.292372,
-0.283112,
-0.050366
],
[
-0.042337,
0.146437,
0.1072
],
[
0.102885,
-0.433245,
0.171932
],
[
0.080387,
0.111426,
0.167471
],
[
-0.223125,
-0.117152,
0.147922
]
] |
[
[
-0.01578688620944331,
0.0006523063602551852,
0.0006242632597525916
],
[
0.0006523063602551852,
-0.01652357153157131,
0.0010669110869602324
],
[
0.0006242632597525916,
0.0010669110869602324,
-0.018349056913164016
]
] | true
| null | null | null | null | null | 0.578689
| 0.368447
| null |
CO_3980856700738100250778487
|
398085670073810025077848714034339373645017343738279643244369169631917504806133144621078146843271773508297728329196573487328945662641247815720624237162904
|
10768041867569654892358227173983811404035975300052303538218087739620506349134077817197704392788980177992361294000518553032983976091651361886971566321491377
|
[
[
6.528307,
0,
0
],
[
0,
6.528307,
0
],
[
0,
0,
6.528307
]
] |
[
[
-0.018747,
0.04103,
0.069657
],
[
3.21715,
0.004006,
-0.017439
],
[
3.311223,
3.328457,
0.031269
],
[
-0.062565,
3.242284,
0.053304
],
[
-0.007998,
-0.04446,
3.199066
],
[
3.229945,
-0.059053,
3.230859
],
[
3.277667,
3.229749,
3.279495
],
[
0.019747,
3.311353,
3.311288
],
[
1.574236,
1.588794,
1.604984
],
[
4.894533,
1.693573,
1.663282
],
[
4.875927,
4.820241,
1.598978
],
[
1.702321,
4.924041,
1.615364
],
[
1.616801,
1.583702,
4.862479
],
[
4.870117,
1.709307,
4.832057
],
[
4.889767,
4.914444,
4.861173
],
[
1.658712,
4.923323,
4.894664
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1037",
"training_set_Al_1038",
"training_set_Al_1039",
"training_set_Al_1040",
"training_set_Al_1041",
"training_set_Al_1674"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7358/MD_2824511990059504472707358.json
| null |
{"magnetic-moment": [[-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "hash": "2824511990059504472707358570091988907816917497027777957190437906834212373429669625347577826855667912522889493685466284062079408683414204154649483446974588", "id": "MD_2824511990059504472707358"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4457939213001938597518017
|
4457939213001938597518017608076561113623593824397744568113251522950438923375507333814523783709375474270997501494323333960455263548787759920973908931784294
| 2025-04-16T15:44:18
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.331263
|
[
[
-0.058876,
-0.36571,
-0.154853
],
[
-0.185429,
-0.016816,
0.411121
],
[
0.014696,
0.352636,
-0.050191
],
[
-0.129121,
0.069307,
0.043983
],
[
-0.015071,
-0.088401,
-0.011679
],
[
0.295994,
-0.030182,
-0.223155
],
[
0.240936,
0.042731,
0.206888
],
[
-0.000887,
0.07168,
0.013904
],
[
0.036671,
0.079442,
-0.172588
],
[
-0.161143,
-0.278467,
0.261034
],
[
0.170616,
-0.113105,
-0.199558
],
[
0.117782,
-0.069394,
-0.137515
],
[
-0.100796,
0.18238,
0.153295
],
[
-0.028455,
0.27103,
-0.216597
],
[
0.183106,
-0.127995,
-0.092373
],
[
-0.380023,
0.020865,
0.168284
]
] |
[
[
0.03446792899301305,
0.0004677823844575725,
-0.0008169698540142373
],
[
0.0004677823844575725,
0.034035230131352075,
0.0003918294599046992
],
[
-0.0008169698540142373,
0.0003918294599046992,
0.03437533620513057
]
] | true
| null | null | null | null | null | 0.451317
| 0.285649
| null |
CO_7552264036032560533442932
|
7552264036032560533442932356347667177363331018488844246948812370894253043240642862334407957236082804783400754651882789140486145847086346760860682157849344
|
13176204158328180656894334092996395854193206032503392120591569041903874137161267505143951713902686700349625791023966785099963895525014821144135987614573192
|
[
[
5.699025,
0,
0
],
[
0,
5.699025,
0
],
[
0,
0,
5.699025
]
] |
[
[
0.01001,
0.020889,
0.026258
],
[
2.861138,
0.003496,
-0.020954
],
[
0.011245,
2.824949,
0.007814
],
[
-0.012206,
-0.017522,
2.849113
],
[
2.83914,
2.849341,
0.005027
],
[
2.831332,
0.002394,
2.862905
],
[
2.833498,
2.831104,
2.82569
],
[
-0.015761,
2.838342,
2.853673
],
[
1.454277,
1.438605,
1.480322
],
[
4.245146,
1.481461,
1.43547
],
[
4.214087,
4.244804,
1.476332
],
[
1.44607,
4.247882,
1.470861
],
[
1.462142,
1.441967,
4.220071
],
[
4.246058,
1.435356,
4.262927
],
[
4.218817,
4.236028,
4.252897
],
[
1.491207,
4.221723,
4.2252
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_531",
"training_set_AlFe_532",
"training_set_AlFe_533",
"training_set_AlFe_534",
"training_set_AlFe_535",
"training_set_AlFe_1565"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9824/MD_5616014068821167663919824.json
| null |
{"magnetic-moment": [[-0.045729, 0.0, 0.0], [-0.047503, 0.0, 0.0], [-0.048051, 0.0, 0.0], [-0.047719, 0.0, 0.0], [2.392894, 0.0, 0.0], [2.369126, 0.0, 0.0], [2.467577, 0.0, 0.0], [2.405525, 0.0, 0.0], [1.785192, 0.0, 0.0], [1.803337, 0.0, 0.0], [1.85748, 0.0, 0.0], [1.845274, 0.0, 0.0], [1.812565, 0.0, 0.0], [1.827006, 0.0, 0.0], [1.883447, 0.0, 0.0], [1.867995, 0.0, 0.0]], "hash": "5616014068821167663919824402038434338615227689520851303142035847852684975374446163831299699676368123080293813633570600752399929959868759589200937891716381", "id": "MD_5616014068821167663919824"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1013029762463848225456093
|
10130297624638482254560932784625951996611738299355555700619099131233940498730268886804125425481800701058354251323336730065706574614435334484995297949563051
| 2025-04-16T21:43:16
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -30,881.631452
|
[
[
0.047863,
-0.035429,
0.097451
],
[
-0.00391,
-0.032998,
-0.033705
],
[
0.061121,
-0.004178,
0.038039
],
[
0.073048,
-0.020231,
-0.037068
],
[
-0.061744,
0.066742,
-0.030995
],
[
-0.003242,
0.018697,
0.112528
],
[
-0.014094,
-0.078872,
-0.052615
],
[
-0.04765,
-0.037805,
-0.041159
],
[
-0.07349,
0.045985,
-0.102348
],
[
0.048187,
-0.023656,
0.085336
],
[
-0.047611,
0.088726,
-0.068403
],
[
0.023669,
0.003903,
0.022407
],
[
0.016796,
-0.050705,
-0.086258
],
[
-0.074429,
-0.040286,
0.027872
],
[
-0.024931,
0.009145,
-0.020303
],
[
0.080415,
0.090962,
0.089221
]
] |
[
[
-0.034022222826333735,
-0.0000261331987100732,
0.00014216909486936886
],
[
-0.0000261331987100732,
-0.03400492760454591,
-0.000059387959332779196
],
[
0.00014216909486936886,
-0.000059387959332779196,
-0.034033220365413536
]
] | true
| null | null | null | null | null | 0.150669
| 0.091353
| null |
CO_1213714910258849475743422
|
12137149102588494757434220737540199291554681844959921577890818296210647005633996951045050884680421460742496099536100965776115288406383582006129426563049337
|
4524285026342810247560254337871460014801594729551645498447874179672882618639445093340269536252501509227416286425595415425010425954652133876576612201432893
|
[
[
5.776536,
0,
0
],
[
0,
5.776536,
0
],
[
0,
0,
5.776536
]
] |
[
[
-0.003529,
0.004808,
-0.011387
],
[
2.88977,
-0.00198,
-0.003302
],
[
2.880758,
2.891214,
-0.007348
],
[
-0.005848,
2.88769,
0.005347
],
[
0.007944,
-0.007345,
2.886362
],
[
2.893582,
-0.009229,
2.877986
],
[
0.004797,
2.891849,
2.889827
],
[
2.895951,
2.893293,
2.891329
],
[
1.475732,
1.459731,
1.473248
],
[
4.307736,
1.467413,
1.457478
],
[
4.318711,
4.301035,
1.465392
],
[
1.461059,
4.310855,
1.458113
],
[
1.464929,
1.467875,
4.314263
],
[
4.318538,
1.467933,
4.305021
],
[
4.317903,
4.310566,
4.312126
],
[
1.457709,
4.302999,
4.304501
]
] |
[
true,
true,
true
] |
Al7Fe9
|
Al7Fe9
|
A9B7
|
[
"Al",
"Fe"
] |
[
0.4375,
0.5625
] |
[
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1912",
"training_set_AlFe_1913",
"training_set_AlFe_1914",
"training_set_AlFe_1915",
"training_set_AlFe_1916",
"training_set_AlFe_1998"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1780/MD_1225901390935879714401780.json
| null |
{"magnetic-moment": [[-0.015183, 0.0, 0.0], [-0.023245, 0.0, 0.0], [-0.020149, 0.0, 0.0], [-0.023246, 0.0, 0.0], [-0.023222, 0.0, 0.0], [-0.020165, 0.0, 0.0], [-0.020119, 0.0, 0.0], [2.254502, 0.0, 0.0], [0.745685, 0.0, 0.0], [0.752253, 0.0, 0.0], [0.698393, 0.0, 0.0], [0.706972, 0.0, 0.0], [0.749134, 0.0, 0.0], [0.739709, 0.0, 0.0], [0.703924, 0.0, 0.0], [0.692242, 0.0, 0.0]], "hash": "12259013909358797144017805854555450561423981144719010501992383505534288960604871250849969941209209663630523383768597945321091438851142764127814415914977326", "id": "MD_1225901390935879714401780"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1013098562204178593698421
|
10130985622041785936984212386158304018170484541477015001088612990436485911481550278706802965111963398512117773815225630683761936364732959231703356537697401
| 2025-04-16T21:22:14
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -914.763521
|
[
[
-0.014906,
0.106114,
0.657538
],
[
-0.052589,
-0.054786,
0.391882
],
[
0.029692,
-0.267548,
0.162414
],
[
0.071711,
-0.319571,
0.540394
],
[
0.29637,
-0.09363,
-0.135151
],
[
0.480363,
-0.501735,
-0.34557
],
[
-0.049631,
-0.016525,
-0.182897
],
[
-0.155645,
0.27631,
-0.107865
],
[
-0.301704,
-0.306915,
-0.040809
],
[
-0.188168,
0.287657,
-0.220444
],
[
0.110199,
0.140282,
0.022913
],
[
0.006838,
-0.141034,
0.129162
],
[
-0.29894,
0.182802,
0.462653
],
[
-0.130452,
0.418176,
-0.269317
],
[
-0.028199,
0.19803,
-0.449814
],
[
0.225062,
0.092373,
-0.615087
]
] |
[
[
0.029067856436917495,
-0.0011905616242531055,
-0.0016227549236748917
],
[
-0.0011905616242531055,
0.029425938056978542,
-0.0015774353259118534
],
[
-0.0016227549236748917,
-0.0015774353259118534,
0.02848886908436406
]
] | true
| null | null | null | null | null | 0.775826
| 0.444489
| null |
CO_6227674493942707479948322
|
6227674493942707479948322017417479640051356149330814332540720746691315625293727874111991536229754077812045842056244142422740321249707542986968350269972785
|
583405589580948600879199659406630414122827742435554849212017573043037975599300617598121747201124330785933965626209817666932663863079104617777288876387976
|
[
[
6.399034,
0,
0
],
[
0,
6.399034,
0
],
[
0,
0,
6.399034
]
] |
[
[
-0.009843,
-0.049022,
-0.08839
],
[
3.242966,
-0.010288,
-0.050516
],
[
3.171937,
3.224857,
-0.047112
],
[
0.033222,
3.222042,
-0.095774
],
[
-0.094354,
-0.034565,
3.215642
],
[
3.155492,
0.068572,
3.24783
],
[
3.200477,
3.181728,
3.279185
],
[
0.070825,
3.120041,
3.232216
],
[
1.672643,
1.650695,
1.559764
],
[
4.859746,
1.560532,
1.606093
],
[
4.762993,
4.704314,
1.627658
],
[
1.604878,
4.856803,
1.593935
],
[
1.629834,
1.519451,
4.743028
],
[
4.836518,
1.538648,
4.87504
],
[
4.792172,
4.71756,
4.843877
],
[
1.57621,
4.816233,
4.871009
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1064",
"training_set_Al_1065",
"training_set_Al_1066",
"training_set_Al_1067",
"training_set_Al_1068",
"training_set_Al_1680"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4696/MD_5600898853102640288714696.json
| null |
{"magnetic-moment": [[-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], "hash": "5600898853102640288714696801619176662836228985723109531853361935687856661164267082662048734237143646866716131639451031284535240242210857457509202405137040", "id": "MD_5600898853102640288714696"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4457966972712376486759467
|
4457966972712376486759467804978101187185161599925288826326394947909834783379045168318991793972085093827714024379434736113210025626040624978946494984056099
| 2025-04-16T16:45:12
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -914.872116
|
[
[
0.048252,
-0.677457,
0.365206
],
[
-0.125023,
-0.265128,
-0.2529
],
[
0.481095,
0.127138,
-0.168152
],
[
-0.347267,
0.123847,
0.173014
],
[
-0.155537,
0.079765,
-0.205321
],
[
0.069602,
0.155233,
0.08387
],
[
-0.066021,
-0.150716,
-0.066144
],
[
0.041131,
-0.459554,
0.245045
],
[
-0.111234,
-0.252733,
0.497581
],
[
0.183265,
0.212044,
0.343357
],
[
-0.126209,
0.270792,
-0.157908
],
[
-0.16797,
0.202406,
-0.218714
],
[
0.110739,
0.058789,
-0.360222
],
[
-0.360212,
0.320188,
-0.450076
],
[
0.10645,
0.083341,
0.237005
],
[
0.418939,
0.172046,
-0.065642
]
] |
[
[
0.004291156112718132,
0.0004021466744897842,
0.0012670076280269238
],
[
0.0004021466744897842,
0.0053498783397052056,
-0.0015063320539497914
],
[
0.0012670076280269238,
-0.0015063320539497914,
0.00588767173202781
]
] | true
| null | null | null | null | null | 0.771137
| 0.419593
| null |
CO_5488443468050736785469561
|
548844346805073678546956189484860702332979268814953913888219786704345910988059493141983478257093943597653312139471282418716697609493083252912395275334430
|
3152923303407820811365417625348472982731895596519027176777212871278044713204394803507078475992047471606410711589233972156093432747859829356436785539694948
|
[
[
6.46367,
0,
0
],
[
0,
6.46367,
0
],
[
0,
0,
6.46367
]
] |
[
[
-0.01903,
0.07059,
-0.075961
],
[
3.292012,
0.008845,
0.068883
],
[
3.157632,
3.174502,
0.053459
],
[
0.051833,
3.200745,
-0.007632
],
[
0.074668,
-0.061448,
3.304422
],
[
3.195057,
-0.034267,
3.236942
],
[
3.243017,
3.172111,
3.258401
],
[
0.009655,
3.304745,
3.173662
],
[
1.598918,
1.606675,
1.553479
],
[
4.867855,
1.544494,
1.607579
],
[
4.878003,
4.780789,
1.625031
],
[
1.672022,
4.817955,
1.640867
],
[
1.627423,
1.591291,
4.904698
],
[
4.910321,
1.578558,
4.893322
],
[
4.781177,
4.778204,
4.829461
],
[
1.567117,
4.783763,
4.919306
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1084",
"training_set_Al_1085",
"training_set_Al_1086",
"training_set_Al_1087",
"training_set_Al_1088",
"training_set_Al_1684"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5473/MD_2080043435918719025735473.json
| null |
{"magnetic-moment": [[0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "hash": "2080043435918719025735473770757364815831758791387085388013351000150014766390646651569743037194071489793820893965493975826026044516445671296850987452185509", "id": "MD_2080043435918719025735473"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4469998242678981849472834
|
446999824267898184947283485503864547206264654656037098751865428466480160640239261229542585913971721401784793741290941453016514981163055586988359890749123
| 2025-04-16T17:17:43
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,552.970147
|
[
[
-0.536943,
0.386784,
-0.422252
],
[
1.269336,
-0.490252,
0.619514
],
[
-0.149042,
0.252333,
0.21088
],
[
0.241862,
-0.518442,
-0.01765
],
[
0.416597,
0.563853,
-0.069748
],
[
-0.41051,
-0.528609,
-0.091003
],
[
0.374444,
0.240217,
0.451661
],
[
-0.350198,
0.347314,
0.211278
],
[
-1.055872,
-0.377949,
0.533625
],
[
-0.561056,
-0.104397,
-0.386167
],
[
0.109044,
0.422588,
0.46278
],
[
0.855724,
-0.439767,
-0.87277
],
[
-0.116056,
0.683466,
-0.465777
],
[
0.840218,
-0.246524,
0.549559
],
[
-0.436822,
-0.051782,
-0.044208
],
[
-0.490725,
-0.138832,
-0.669721
]
] |
[
[
0.009992337793573676,
-0.00021099421600048355,
0.0003825545773436366
],
[
-0.00021099421600048355,
0.007506962618137836,
-0.0005104992729151176
],
[
0.0003825545773436366,
-0.0005104992729151176,
0.007049697176557378
]
] | true
| null | null | null | null | null | 1.495112
| 0.798938
| null |
CO_3627096385865165239257197
|
3627096385865165239257197613582756867228019288186236708144832227385182026120343450239885102462342232953851551089202934825796251898098115844922506427696603
|
9530033862705220967509103745168221480647527326304358098856744797651136742279216788998696015665142077483223495452208074364046968978556775826893239290920677
|
[
[
5.750167,
0,
0
],
[
0,
5.750167,
0
],
[
0,
0,
5.750167
]
] |
[
[
0.039972,
-0.010545,
0.033588
],
[
2.808267,
0.057513,
-0.060204
],
[
2.878534,
2.879166,
-0.064293
],
[
0.040053,
2.942705,
-0.042886
],
[
-0.053693,
-0.036561,
2.878246
],
[
2.946443,
0.076713,
2.819882
],
[
2.83535,
2.882156,
2.793949
],
[
0.086218,
2.832302,
2.849265
],
[
1.520804,
1.47923,
1.357787
],
[
4.388585,
1.499701,
1.411321
],
[
4.30768,
4.272489,
1.358649
],
[
1.396428,
4.386515,
1.515284
],
[
1.445304,
1.381823,
4.313718
],
[
4.273352,
1.499241,
4.234308
],
[
4.331486,
4.309808,
4.299285
],
[
1.500046,
4.365412,
4.31182
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1641",
"training_set_AlFe_875",
"training_set_AlFe_876",
"training_set_AlFe_877",
"training_set_AlFe_878",
"training_set_AlFe_879"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4456/MD_1021981850059536087264456.json
| null |
{"magnetic-moment": [[-0.0213, 0.0, 0.0], [-0.0205, 0.0, 0.0], [-0.0207, 0.0, 0.0], [-0.0195, 0.0, 0.0], [-0.0177, 0.0, 0.0], [-0.0203, 0.0, 0.0], [-0.0211, 0.0, 0.0], [-0.0196, 0.0, 0.0], [0.5314, 0.0, 0.0], [0.7097, 0.0, 0.0], [0.9117, 0.0, 0.0], [0.7171, 0.0, 0.0], [0.7405, 0.0, 0.0], [0.7083, 0.0, 0.0], [0.9031, 0.0, 0.0], [0.6801, 0.0, 0.0]], "hash": "10219818500595360872644566369823260726903342044579963581701178310063661563677262128669797122526700557703925995738047521562368118800420364498407261559973418", "id": "MD_1021981850059536087264456"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1051976329778012618887587
|
10519763297780126188875878876597206915564623451530337389400671008409049806954776873773049805885325723558452417763638927487584138628039740638576792856875641
| 2025-04-16T18:47:56
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.17713
|
[
[
-0.05066,
0.092677,
-0.122092
],
[
0.042575,
0.043464,
0.08221
],
[
0.040257,
0.053874,
-0.113634
],
[
0.035385,
0.068434,
0.037248
],
[
-0.006238,
0.020748,
0.045998
],
[
0.052866,
-0.063,
0.092366
],
[
0.051967,
-0.037266,
0.140348
],
[
-0.025702,
0.119028,
0.044416
],
[
0.036258,
-0.063007,
-0.098058
],
[
-0.018378,
-0.137541,
-0.18592
],
[
-0.137038,
-0.009278,
0.006681
],
[
0.067107,
-0.01524,
-0.14562
],
[
-0.000176,
-0.181426,
-0.002116
],
[
-0.175371,
-0.122355,
0.154609
],
[
-0.015128,
0.121034,
0.04412
],
[
0.102275,
0.109854,
0.019445
]
] |
[
[
-0.0012282603393734405,
0.00044394606110582436,
0.00022448211722151724
],
[
0.00044394606110582436,
-0.001388355048452346,
-0.0006039721135843453
],
[
0.00022448211722151724,
-0.0006039721135843453,
-0.0013669841212053217
]
] | true
| null | null | null | null | null | 0.263874
| 0.144919
| null |
CO_1075795539328509232215246
|
10757955393285092322152468977636326611957441547662199433298248801556563803052038450276905803011992372133121438776467910851280553527337585729280443415591020
|
3984528197022928274935624263563138743014179237016096388829529528407154595720307735430761733607385401932390125486891782399190919473419539479193922188892109
|
[
[
5.719977,
0,
0
],
[
0,
5.719977,
0
],
[
0,
0,
5.719977
]
] |
[
[
0.00523,
-0.006513,
0.009365
],
[
2.849807,
2.860103,
2.851409
],
[
2.856042,
-0.006365,
0.008025
],
[
2.855298,
2.85444,
-0.004132
],
[
0.001436,
2.859359,
-0.004079
],
[
-0.005107,
0.006146,
2.853525
],
[
2.851294,
0.004589,
2.851466
],
[
0.005739,
2.851923,
2.854269
],
[
1.43314,
1.432969,
1.430624
],
[
4.283405,
1.440462,
1.437716
],
[
4.292385,
4.289697,
1.425018
],
[
1.428221,
4.295131,
1.441434
],
[
1.436973,
1.439661,
4.299936
],
[
4.299821,
1.436458,
4.278772
],
[
4.281632,
4.282261,
4.287924
],
[
1.426334,
4.28289,
4.29107
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_283",
"training_set_AlFe_284",
"training_set_AlFe_285",
"training_set_AlFe_286",
"training_set_AlFe_287",
"training_set_AlFe_1512"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6805/MD_7538669889805326346976805.json
| null |
{"magnetic-moment": [[-0.068227, 0.0, 0.0], [-0.067852, 0.0, 0.0], [2.426775, 0.0, 0.0], [2.41292, 0.0, 0.0], [2.414835, 0.0, 0.0], [2.423047, 0.0, 0.0], [2.421469, 0.0, 0.0], [2.409446, 0.0, 0.0], [2.188058, 0.0, 0.0], [2.207437, 0.0, 0.0], [2.211209, 0.0, 0.0], [2.192021, 0.0, 0.0], [2.210495, 0.0, 0.0], [2.229146, 0.0, 0.0], [2.23359, 0.0, 0.0], [2.21477, 0.0, 0.0]], "hash": "7538669889805326346976805860053536414302103300797742892061602134550736417801713957989939178352345520109633599471497175422750775509784265469850487104833474", "id": "MD_7538669889805326346976805"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1050371503928235826366374
|
10503715039282358263663748268882871223274213439027437783536410144947091055184882870529840101641574823691066164312061948412797805907360876672029168910771487
| 2025-04-16T17:31:19
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.184205
|
[
[
-0.017768,
0.025236,
0.029149
],
[
0.017933,
-0.0251,
-0.029065
],
[
0.009512,
0.01799,
0.021375
],
[
0.013409,
-0.018004,
0.01621
],
[
-0.012073,
-0.012647,
0.020643
],
[
-0.012691,
0.018509,
-0.015778
],
[
0.012632,
0.012777,
-0.020271
],
[
-0.008987,
-0.01744,
-0.020644
],
[
0.067058,
-0.034512,
-0.020284
],
[
-0.064955,
-0.033374,
-0.019645
],
[
-0.069252,
0.03522,
-0.020501
],
[
0.067755,
0.033948,
-0.020342
],
[
0.068581,
-0.035639,
0.019294
],
[
-0.068493,
-0.035061,
0.019962
],
[
-0.0673,
0.034689,
0.020497
],
[
0.064638,
0.033408,
0.0194
]
] |
[
[
-0.0022807597817620087,
-0.0003408113643097294,
-0.00021631822328486197
],
[
-0.0003408113643097294,
-0.0023915216027099325,
0.0009182757886364484
],
[
-0.00021631822328486197,
0.0009182757886364484,
-0.002040112155904453
]
] | true
| null | null | null | null | null | 0.080353
| 0.054845
| null |
CO_8592150325035670161170026
|
8592150325035670161170026344875353479895703544878829472184037491571016940719228775858436884378176979859315232495245540387896422862520818867198229846243647
|
13079693540412568408921860100529260389443924053874696888369136263302778734412928470438912230741685827636122513941375428967682266329845653355364524394935688
|
[
[
5.719977,
0,
0
],
[
0,
5.719977,
0
],
[
0,
0,
5.719977
]
] |
[
[
0,
0,
0
],
[
2.859988,
2.859988,
2.859988
],
[
2.859988,
0,
0
],
[
2.859988,
2.859988,
0
],
[
0,
2.859988,
0
],
[
0,
0,
2.859988
],
[
2.859988,
0,
2.859988
],
[
0,
2.859988,
2.859988
],
[
1.429994,
1.429994,
1.429994
],
[
4.289983,
1.429994,
1.429994
],
[
4.289983,
4.289983,
1.429994
],
[
1.429994,
4.289983,
1.429994
],
[
1.429994,
1.429994,
4.289983
],
[
4.289983,
1.429994,
4.289983
],
[
4.289983,
4.289983,
4.289983
],
[
1.429994,
4.289983,
4.289983
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1205",
"training_set_AlFe_1206",
"training_set_AlFe_1207",
"training_set_AlFe_1208",
"training_set_AlFe_1209",
"training_set_AlFe_1210",
"training_set_AlFe_1211",
"training_set_AlFe_1212",
"training_set_AlFe_1213",
"training_set_AlFe_1214",
"training_set_AlFe_1215",
"training_set_AlFe_1216",
"training_set_AlFe_1217",
"training_set_AlFe_1218",
"verification_set_AlFe_217",
"verification_set_AlFe_218",
"verification_set_AlFe_219",
"verification_set_AlFe_220",
"verification_set_AlFe_221",
"verification_set_AlFe_222",
"verification_set_AlFe_223"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3227/MD_8169262057562565721363227.json
| null |
{"magnetic-moment": [[-0.0912, 0.0, 0.0], [-0.0818, 0.0, 0.0], [2.4998, 0.0, 0.0], [2.9263, 0.0, 0.0], [2.5359, 0.0, 0.0], [2.7603, 0.0, 0.0], [2.4895, 0.0, 0.0], [1.9685, 0.0, 0.0], [1.6837, 0.0, 0.0], [1.7651, 0.0, 0.0], [1.888, 0.0, 0.0], [2.2911, 0.0, 0.0], [2.4903, 0.0, 0.0], [1.5469, 0.0, 0.0], [2.6772, 0.0, 0.0], [2.7284, 0.0, 0.0]], "hash": "8169262057562565721363227897114494183753436514327144143962344652000174231833334224177631438964837721156141149123706161057861180218192892214949207489658556", "id": "MD_8169262057562565721363227"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1013280876869803741836436
|
1013280876869803741836436358380982032157751850034391679483934215314274977608045696007080626495638092248834847028654766789955571883372703026965683799232413
| 2025-04-16T15:44:18
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -915.088994
|
[
[
-0.025112,
0.014081,
-0.051022
],
[
-0.031098,
-0.022823,
-0.084792
],
[
-0.061648,
-0.002591,
-0.059557
],
[
0.02889,
-0.019875,
-0.020286
],
[
-0.042105,
0.021488,
-0.026075
],
[
0.027492,
0.057615,
-0.008902
],
[
-0.001417,
-0.021227,
-0.043427
],
[
0.049027,
0.043274,
-0.060671
],
[
0.049152,
0.052579,
0.02529
],
[
0.019355,
-0.021857,
0.062764
],
[
-0.015742,
-0.021603,
0.067636
],
[
-0.002638,
-0.038285,
-0.016018
],
[
0.024952,
-0.016376,
0.057824
],
[
-0.029174,
-0.029332,
0.051355
],
[
-0.022262,
0.038368,
0.033686
],
[
0.032328,
-0.033436,
0.072194
]
] |
[
[
0.00044452652145453157,
-0.00007621506793616046,
-0.00006524873640198358
],
[
-0.00007621506793616046,
-0.000017488708570724887,
-0.00006322024593607152
],
[
-0.00006524873640198358,
-0.00006322024593607152,
-0.0000074710864236822595
]
] | true
| null | null | null | null | null | 0.093154
| 0.066652
| null |
CO_3916854912576680063332715
|
3916854912576680063332715891916737157015269585123580196805571316891250618823936553379727942372347254650033211780989998441079988706840847473300038256497052
|
11251667843542928509601190270100539871347774512809180209806664091816612611445752822309960508249670565627128933099113627504271021749247426980045339519678596
|
[
[
6.46367,
0,
0
],
[
0,
6.46367,
0
],
[
0,
0,
6.46367
]
] |
[
[
-0.000921,
-0.009342,
0.012257
],
[
3.244698,
0.006952,
0.012738
],
[
3.241919,
3.228927,
0.008433
],
[
-0.004246,
3.239592,
0.006968
],
[
0.005822,
-0.007546,
3.232417
],
[
3.226794,
-0.012502,
3.237006
],
[
3.223885,
3.231965,
3.243664
],
[
-0.007021,
3.219684,
3.238622
],
[
1.604154,
1.603701,
1.610165
],
[
4.843099,
1.620507,
1.61288
],
[
4.847947,
4.847236,
1.611393
],
[
1.621024,
4.849433,
1.621153
],
[
1.607515,
1.614431,
4.846783
],
[
4.857061,
1.615336,
4.836506
],
[
4.853182,
4.838768,
4.841095
],
[
1.608484,
4.854346,
4.842453
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1069",
"training_set_Al_1070",
"training_set_Al_1071",
"training_set_Al_1072",
"training_set_Al_1073",
"training_set_Al_1681"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9314/MD_1234138460298501186459314.json
| null |
{"magnetic-moment": [[-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "hash": "12341384602985011864593146641554317858672132047943978395567068738517151711275084047779548601185451123330989996907688066937308507782315172566715547299869650", "id": "MD_1234138460298501186459314"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1013803286354281904884503
|
10138032863542819048845032423396421144910973809561642710322275139142141323739708155136781983823978092948172094648208976759017992286789316428660997466332356
| 2025-04-16T21:17:22
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -54,179.77102
|
[
[
0.009722,
0.009165,
-0.03424
],
[
-0.009853,
0.009232,
-0.034441
],
[
-0.009696,
-0.008846,
-0.034047
],
[
0.009739,
-0.008938,
-0.033804
],
[
0.009847,
0.009145,
0.034958
],
[
-0.009821,
0.009229,
0.034646
],
[
-0.009657,
-0.00894,
0.034607
],
[
0.009864,
-0.009027,
0.034893
],
[
-0.003791,
-0.027983,
0.018299
],
[
0.003714,
-0.027905,
0.018166
],
[
0.003712,
0.027427,
0.01788
],
[
-0.003778,
0.027472,
0.018185
],
[
-0.003807,
-0.028117,
-0.018686
],
[
0.003769,
-0.027762,
-0.018746
],
[
0.003796,
0.02801,
-0.018939
],
[
-0.003761,
0.027837,
-0.018733
]
] |
[
[
-0.0006330263385653318,
-0.0000031519621085710453,
-0.000005305282757000769
],
[
-0.0000031519621085710453,
-0.0006302488670043137,
0.0000032767922910887104
],
[
-0.000005305282757000769,
0.0000032767922910887104,
-0.0006265601351109168
]
] | true
| null | null | null | null | null | 0.037452
| 0.035268
| null |
CO_1300336144608034668523181
|
13003361446080346685231819085535744641036050809078385635606608008361399699394034264104949104981041722924493868934989475758977992807370028907895548206296494
|
9758083119910240086409892053602773409442335066356367153882211909981411886094438009554191083040501653201892441442335600123048285817752988803208172472207476
|
[
[
5.660463,
0,
0
],
[
0,
5.660463,
0
],
[
0,
0,
5.660463
]
] |
[
[
0,
0,
0
],
[
2.830231,
0,
0
],
[
2.830231,
2.830231,
0
],
[
0,
2.830231,
0
],
[
0,
0,
2.830231
],
[
2.830231,
0,
2.830231
],
[
2.830231,
2.830231,
2.830231
],
[
0,
2.830231,
2.830231
],
[
1.415116,
1.415116,
1.415116
],
[
4.245347,
1.415116,
1.415116
],
[
4.245347,
4.245347,
1.415116
],
[
1.415116,
4.245347,
1.415116
],
[
1.415116,
1.415116,
4.245347
],
[
4.245347,
1.415116,
4.245347
],
[
4.245347,
4.245347,
4.245347
],
[
1.415116,
4.245347,
4.245347
]
] |
[
true,
true,
true
] |
Fe16
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Fe_1429",
"training_set_Fe_1430",
"training_set_Fe_1431",
"training_set_Fe_1432",
"training_set_Fe_1433",
"training_set_Fe_1434",
"training_set_Fe_1435",
"training_set_Fe_1436",
"training_set_Fe_1437",
"training_set_Fe_1438",
"training_set_Fe_1439",
"training_set_Fe_1440",
"training_set_Fe_1441",
"training_set_Fe_1442",
"verification_set_Fe_329",
"verification_set_Fe_330",
"verification_set_Fe_331",
"verification_set_Fe_332",
"verification_set_Fe_333",
"verification_set_Fe_334",
"verification_set_Fe_335"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4034/MD_1115385318482775192394034.json
| null |
{"magnetic-moment": [[2.0404, 0.0, 0.0], [1.5047, 0.0, 0.0], [1.5763, 0.0, 0.0], [2.6728, 0.0, 0.0], [2.1958, 0.0, 0.0], [2.5531, 0.0, 0.0], [2.9152, 0.0, 0.0], [2.256, 0.0, 0.0], [1.6906, 0.0, 0.0], [1.8587, 0.0, 0.0], [1.9657, 0.0, 0.0], [1.4704, 0.0, 0.0], [2.7164, 0.0, 0.0], [2.9095, 0.0, 0.0], [2.8265, 0.0, 0.0], [1.4675, 0.0, 0.0]], "hash": "11153853184827751923940348054895850493090654388928681845295351784249927710210921714251233842361913104679765624513125441965011078109503681341635609346134184", "id": "MD_1115385318482775192394034"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1051844272799977527009771
|
10518442727999775270097710457253786981526706938569227110071693092627316735167410168896731570154027471643511034017099819935169032417997721125337121618502203
| 2025-04-16T18:59:47
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.416319
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.016091
],
[
0,
0,
-0.016091
],
[
0,
0,
-0.016091
],
[
0,
0,
-0.016091
],
[
0,
0,
0.016091
],
[
0,
0,
0.016091
],
[
0,
0,
0.016091
],
[
0,
0,
0.016091
]
] |
[
[
-0.0021693925344288736,
0,
0
],
[
0,
-0.0021693925344288736,
0
],
[
0,
0,
-0.0017616534677622978
]
] | true
| null | null | null | null | null | 0.016091
| 0.008046
| null |
CO_6706975928470728797492865
|
6706975928470728797492865230276418467959906747891051320323409939091761569593327636322504490151945837492165943820994903540122525143137183032365978052676244
|
10021110061697177034463444786009015578156367377007610132519712310725368928632147515058918363949118352858189459667338606614034866191819773497557989334281402
|
[
[
5.704672,
0,
0
],
[
0,
5.704672,
0
],
[
0,
0,
5.755021
]
] |
[
[
0,
0,
0
],
[
2.852336,
2.852336,
0
],
[
2.852336,
0,
0
],
[
0,
2.852336,
0
],
[
0,
0,
2.877511
],
[
2.852336,
0,
2.877511
],
[
2.852336,
2.852336,
2.877511
],
[
0,
2.852336,
2.877511
],
[
1.426168,
1.426168,
1.48681
],
[
4.278504,
1.426168,
1.48681
],
[
4.278504,
4.278504,
1.48681
],
[
1.426168,
4.278504,
1.48681
],
[
1.426168,
1.426168,
4.268212
],
[
4.278504,
1.426168,
4.268212
],
[
4.278504,
4.278504,
4.268212
],
[
1.426168,
4.278504,
4.268212
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1710"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2729/MD_1273590919267715969002729.json
| null |
{"magnetic-moment": [[-0.062704, 0.0, 0.0], [-0.062704, 0.0, 0.0], [2.344987, 0.0, 0.0], [2.344987, 0.0, 0.0], [2.359755, 0.0, 0.0], [2.34346, 0.0, 0.0], [2.359755, 0.0, 0.0], [2.34346, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0], [2.227599, 0.0, 0.0]], "hash": "12735909192677159690027292228910092549340140770898777763671073465309095262795282261821405518933372282979118326663812095753372056140167122673412760897645049", "id": "MD_1273590919267715969002729"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4483898438323874173802564
|
4483898438323874173802564995454480438401516068731584986869974881724665093510529566023191315597734932157422823180142389252856845695284904087436901477871760
| 2025-04-16T18:21:55
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.643475
|
[
[
-0.064132,
-0.000931,
0.039338
],
[
0.055008,
-0.102469,
0.111482
],
[
0.018768,
0.124618,
0.047938
],
[
0.047456,
-0.039012,
0.086557
],
[
-0.003393,
0.040207,
0.047007
],
[
0.029349,
0.020887,
-0.184745
],
[
-0.058441,
0.001495,
0.022103
],
[
0.069355,
-0.02908,
0.032953
],
[
-0.070794,
-0.119115,
-0.01676
],
[
0.013757,
0.120708,
0.020919
],
[
0.031122,
-0.089425,
0.10859
],
[
-0.077305,
0.003606,
0.082626
],
[
0.093467,
0.025526,
-0.020099
],
[
0.014002,
0.01949,
-0.021377
],
[
-0.070004,
0.010517,
-0.19039
],
[
-0.028213,
0.012979,
-0.166144
]
] |
[
[
-0.03106754857972273,
0.000625686323833293,
0.00020297387677372354
],
[
0.000625686323833293,
-0.03193073680881413,
-0.00011554905844747676
],
[
0.00020297387677372354,
-0.00011554905844747676,
-0.034655430168663716
]
] | true
| null | null | null | null | null | 0.203124
| 0.118467
| null |
CO_2189558825095325400283335
|
2189558825095325400283335181119261718403785457431179881646757793383520957296394324339154878486058680840813528121154305146479863483671597145674478769619192
|
12903148824878828535545162948539598406263788998836617148728646459588475905590406721172900513973336751101775075581807772046706155728320458427560435670220495
|
[
[
5.897192,
0,
0
],
[
0,
5.897196,
0
],
[
0,
0,
5.879656
]
] |
[
[
-0.081381,
-0.086258,
-0.005284
],
[
3.034754,
-0.077979,
-0.008303
],
[
3.040828,
3.027502,
0.001065
],
[
-0.099374,
3.045253,
-0.010908
],
[
1.467103,
1.478663,
1.601501
],
[
1.469757,
1.485798,
4.291973
],
[
3.001022,
-0.044565,
2.935301
],
[
-0.053053,
2.997427,
2.937006
],
[
-0.035374,
-0.031528,
2.946884
],
[
2.99772,
2.978556,
2.933125
],
[
4.425076,
1.48515,
1.513835
],
[
4.433627,
4.427909,
1.57416
],
[
1.464096,
4.416292,
1.534179
],
[
4.423248,
1.473473,
4.348065
],
[
4.427317,
4.42443,
4.307671
],
[
1.483144,
4.413048,
4.364351
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1627",
"training_set_AlFe_808",
"training_set_AlFe_809",
"training_set_AlFe_810",
"training_set_AlFe_811",
"training_set_AlFe_812"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6455/MD_9179035592196144535186455.json
| null |
{"magnetic-moment": [[-0.0397, 0.0, 0.0], [-0.0417, 0.0, 0.0], [-0.0351, 0.0, 0.0], [-0.0455, 0.0, 0.0], [-0.0307, 0.0, 0.0], [-0.0246, 0.0, 0.0], [2.7221, 0.0, 0.0], [2.694, 0.0, 0.0], [2.0235, 0.0, 0.0], [2.6781, 0.0, 0.0], [2.2663, 0.0, 0.0], [1.7839, 0.0, 0.0], [2.154, 0.0, 0.0], [2.2727, 0.0, 0.0], [1.9145, 0.0, 0.0], [1.8146, 0.0, 0.0]], "hash": "9179035592196144535186455948906279157714183908282101210441593510011675756011008616355896894014184476592558955060293018768507331732368084887112710293061201", "id": "MD_9179035592196144535186455"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4483104188511421248928625
|
4483104188511421248928625129011933783123722072175467542063193213971913112987818261534012846595616930536420391771662325917986064582515674680238038021269503
| 2025-04-16T16:31:33
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.881615
|
[
[
0.254869,
-0.317881,
-0.479714
],
[
-0.169579,
0.275782,
0.734662
],
[
-0.590514,
-0.061622,
0.544277
],
[
0.406602,
0.588542,
-0.261959
],
[
-0.068847,
-0.780505,
0.218277
],
[
-0.192575,
0.227602,
-0.561769
],
[
0.582453,
-0.088775,
-0.337767
],
[
0.422815,
0.101501,
-0.343084
],
[
0.308291,
0.612518,
-0.193404
],
[
-0.270418,
0.699334,
1.041625
],
[
-0.557576,
-0.737544,
0.647323
],
[
0.230307,
-0.395683,
0.382707
],
[
0.245479,
0.042863,
-0.435396
],
[
-0.527703,
0.390553,
-0.34698
],
[
0.623087,
-0.269969,
-0.190339
],
[
-0.696691,
-0.286718,
-0.418459
]
] |
[
[
0.05302119560175772,
-0.00010555016082781177,
-0.0007424712010876946
],
[
-0.00010555016082781177,
0.05356599196731956,
-0.0003934085617135477
],
[
-0.0007424712010876946,
-0.0003934085617135477,
0.05674730789330963
]
] | true
| null | null | null | null | null | 1.283424
| 0.763398
| null |
CO_1776680941162082366976346
|
1776680941162082366976346418657677191785747734553808386837262119062777483046836897095931839058772961173646854904835511426568733406404553453257023022091311
|
5699813471915357264990263348464815280782173726564046632682534512928408553821497547316895016332820020509855452256346472617500525554125055283246223777987696
|
[
[
5.643018,
0,
0
],
[
0,
5.643018,
0
],
[
0,
0,
5.643018
]
] |
[
[
0.01553,
0.027646,
0.034282
],
[
2.858358,
2.772866,
-0.055142
],
[
2.88234,
0.022882,
-0.036838
],
[
-0.020718,
2.777098,
0.040086
],
[
0.026259,
0.052072,
2.811746
],
[
2.851868,
-0.008443,
2.862985
],
[
2.78133,
2.82986,
2.845492
],
[
-0.038644,
2.850288,
2.85548
],
[
1.427966,
1.373962,
1.487048
],
[
4.233561,
1.365102,
1.398227
],
[
4.270579,
4.286662,
1.404039
],
[
1.42283,
4.259237,
1.415269
],
[
1.385417,
1.412842,
4.232207
],
[
4.299641,
1.381862,
4.20038
],
[
4.210368,
4.265275,
4.205572
],
[
1.467185,
4.27199,
4.252522
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_135",
"training_set_AlFe_136",
"training_set_AlFe_137",
"training_set_AlFe_138",
"training_set_AlFe_139",
"training_set_AlFe_1482"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0639/MD_1247682669959532151900639.json
| null |
{"magnetic-moment": [[-0.055636, 0.0, 0.0], [-0.058078, 0.0, 0.0], [2.159843, 0.0, 0.0], [2.278572, 0.0, 0.0], [2.266913, 0.0, 0.0], [2.218213, 0.0, 0.0], [2.391987, 0.0, 0.0], [2.354198, 0.0, 0.0], [2.112747, 0.0, 0.0], [2.042725, 0.0, 0.0], [2.138184, 0.0, 0.0], [2.198568, 0.0, 0.0], [2.047974, 0.0, 0.0], [1.984919, 0.0, 0.0], [2.057015, 0.0, 0.0], [2.126604, 0.0, 0.0]], "hash": "12476826699595321519006399764744793894731891449249754703334672644396819804950387377550810263255549037419488718231953399825321727111795106635351758806173450", "id": "MD_1247682669959532151900639"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4494550789938298105731384
|
4494550789938298105731384192598760328303419019126908008870290288144499648740400579372149653738290347635790328420640305148942588863398386172912331719035479
| 2025-04-16T21:28:46
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.934268
|
[
[
-0.024074,
-0.114969,
0.132246
],
[
0.03455,
0.097844,
0.029637
],
[
0.190985,
0.337922,
-0.119857
],
[
0.085338,
-0.069736,
0.348798
],
[
-0.211996,
0.032222,
-0.08367
],
[
0.062754,
-0.061057,
-0.255168
],
[
-0.127235,
-0.12,
0.188839
],
[
0.145827,
-0.267451,
0.133351
],
[
0.198785,
-0.060482,
-0.061797
],
[
0.111672,
0.04644,
0.042577
],
[
-0.096274,
-0.106599,
-0.213036
],
[
-0.106682,
0.058382,
-0.36296
],
[
-0.179226,
0.275975,
-0.039445
],
[
-0.131819,
0.219148,
0.061351
],
[
0.279915,
0.012162,
0.057999
],
[
-0.23252,
-0.279802,
0.141135
]
] |
[
[
-0.030681904455361782,
0.0002976950192681279,
-0.0006165175469273706
],
[
0.0002976950192681279,
-0.030780788684443144,
-0.0005626970137348793
],
[
-0.0006165175469273706,
-0.0005626970137348793,
-0.030745736369192186
]
] | true
| null | null | null | null | null | 0.406242
| 0.275136
| null |
CO_7477147942839818220721348
|
7477147942839818220721348303121542475030584937082358354396367127332022606249857958810163856990931657218598060629062674879810180881592232751989559025269506
|
1770621491396738668456316134379727062369339843058206469231227790986372361668934780545210905068612764059112378679499336484688136279478426635228696677969372
|
[
[
5.796888,
0,
0
],
[
0,
5.796888,
0
],
[
0,
0,
5.796888
]
] |
[
[
0.005136,
-0.000608,
-0.015721
],
[
2.908009,
2.886908,
-0.001686
],
[
2.87201,
-0.028068,
2.898734
],
[
-0.00843,
2.907487,
2.882503
],
[
2.927197,
-0.006854,
0.021412
],
[
-0.012164,
2.913864,
0.020449
],
[
0.023892,
0.014332,
2.879952
],
[
2.883198,
2.920936,
2.887198
],
[
1.432817,
1.465337,
1.444758
],
[
4.334507,
1.434846,
1.457454
],
[
4.363028,
4.368941,
1.472815
],
[
1.453454,
4.333696,
1.470671
],
[
1.469801,
1.424006,
4.357985
],
[
4.361115,
1.425861,
4.324769
],
[
4.320885,
4.345521,
4.337406
],
[
1.474554,
4.370042,
4.346971
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_665",
"training_set_AlFe_666",
"training_set_AlFe_667",
"training_set_AlFe_668",
"training_set_AlFe_669",
"training_set_AlFe_1598"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4915/MD_5509743666578093245704915.json
| null |
{"magnetic-moment": [[-0.052929, 0.0, 0.0], [-0.053112, 0.0, 0.0], [-0.0519, 0.0, 0.0], [-0.052837, 0.0, 0.0], [2.449687, 0.0, 0.0], [2.486423, 0.0, 0.0], [2.43948, 0.0, 0.0], [2.448604, 0.0, 0.0], [2.03184, 0.0, 0.0], [2.039517, 0.0, 0.0], [2.013293, 0.0, 0.0], [2.003045, 0.0, 0.0], [2.05527, 0.0, 0.0], [2.063682, 0.0, 0.0], [2.035523, 0.0, 0.0], [2.028336, 0.0, 0.0]], "hash": "5509743666578093245704915780609118961290518209969774944598048918466632662014248469775542979318135791132949134891070907539319192603262376382236998331080724", "id": "MD_5509743666578093245704915"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4500969320717347042824729
|
450096932071734704282472903755606673928922304946969883951640589221768475199650473043508288607099114035161295777658591741981709982211048159224069319390128
| 2025-04-16T17:16:57
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,552.944296
|
[
[
0.770713,
-0.422847,
-0.298424
],
[
-0.010784,
0.066859,
-0.332227
],
[
0.281332,
0.016645,
0.129273
],
[
-0.779794,
-0.167459,
0.26061
],
[
0.699106,
0.448457,
0.258418
],
[
-0.842329,
-0.408744,
0.575874
],
[
0.449443,
-0.48025,
-0.482982
],
[
-0.305266,
0.000114,
0.08657
],
[
-0.781845,
0.393115,
0.637539
],
[
-0.122045,
0.695746,
-0.068304
],
[
0.728855,
-1.024277,
0.447338
],
[
0.187508,
0.562227,
-0.349463
],
[
-0.444793,
-0.686819,
-0.481802
],
[
0.188586,
0.498616,
-0.061169
],
[
0.243895,
-0.132537,
-0.039382
],
[
-0.262582,
0.641153,
-0.28187
]
] |
[
[
-0.029306157255343714,
-0.0006150819998284174,
-0.0009039952157564275
],
[
-0.0006150819998284174,
-0.029501079585345053,
0.000418249768034563
],
[
-0.0009039952157564275,
0.000418249768034563,
-0.02804258869884516
]
] | true
| null | null | null | null | null | 1.334348
| 0.740512
| null |
CO_3266617040946892105149131
|
3266617040946892105149131704560855163437712637939113947751160890849760290011932667728773862440405377737198837308972776468474476229110951044031844918862014
|
2064229532640685958224303825480020705289546380646187733831322898957025909983255883949530087243918981971521662969904517951893107846146475398278254333133760
|
[
[
5.807669,
0,
0
],
[
0,
5.807669,
0
],
[
0,
0,
5.807669
]
] |
[
[
-0.064477,
0.038656,
0.018488
],
[
2.856095,
-0.035427,
0.018539
],
[
2.905635,
2.907319,
0.026185
],
[
0.06173,
2.918179,
-0.009274
],
[
-0.064552,
-0.066399,
2.873112
],
[
2.963305,
0.04109,
2.837627
],
[
2.890535,
2.957846,
2.922128
],
[
0.000936,
2.859986,
2.869511
],
[
1.519693,
1.410102,
1.39506
],
[
4.35732,
1.409986,
1.432926
],
[
4.286989,
4.419287,
1.385768
],
[
1.424098,
4.311032,
1.495068
],
[
1.521203,
1.50227,
4.397218
],
[
4.317305,
1.41045,
4.362779
],
[
4.316085,
4.370329,
4.377646
],
[
1.463707,
4.298372,
4.362721
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1644",
"training_set_AlFe_893",
"training_set_AlFe_894",
"training_set_AlFe_895",
"training_set_AlFe_896",
"training_set_AlFe_897"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5783/MD_3683379249391761787645783.json
| null |
{"magnetic-moment": [[-0.0213, 0.0, 0.0], [-0.0204, 0.0, 0.0], [-0.0208, 0.0, 0.0], [-0.0222, 0.0, 0.0], [-0.0186, 0.0, 0.0], [-0.0182, 0.0, 0.0], [-0.0208, 0.0, 0.0], [-0.0186, 0.0, 0.0], [0.866, 0.0, 0.0], [0.5551, 0.0, 0.0], [0.6745, 0.0, 0.0], [0.6524, 0.0, 0.0], [1.1368, 0.0, 0.0], [1.0065, 0.0, 0.0], [0.7897, 0.0, 0.0], [0.8443, 0.0, 0.0]], "hash": "3683379249391761787645783256979021891575170157739660230527250146908001669963611949064552463779825325287763344901665246979810170516237768749326604754575859", "id": "MD_3683379249391761787645783"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4500922013678031657246010
|
450092201367803165724601036210799175393429850897752068358040550088421161220943399262207308285779150805306265279428408417058958661048005266316765809985763
| 2025-04-16T21:17:28
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.536981
|
[
[
-0.07608,
-0.105236,
-0.020561
],
[
0.10157,
-0.011771,
-0.131803
],
[
0.104893,
0.107266,
-0.062036
],
[
0.096558,
0.108758,
-0.013891
],
[
-0.112493,
0.022575,
0.093165
],
[
0.029394,
-0.12168,
-0.129287
],
[
-0.011413,
-0.037799,
-0.098983
],
[
0.021516,
-0.004753,
-0.049313
],
[
-0.0434,
0.210876,
0.044821
],
[
-0.105835,
0.174994,
0.049239
],
[
-0.091392,
-0.051232,
0.074574
],
[
-0.042553,
-0.118905,
-0.073982
],
[
0.018261,
0.188242,
0.100279
],
[
0.011229,
0.022058,
0.121955
],
[
0.064426,
-0.180909,
-0.000625
],
[
0.035322,
-0.202483,
0.096448
]
] |
[
[
0.0012770689407378476,
-0.0002273719359468012,
-0.0006363031308564205
],
[
-0.0002273719359468012,
-0.0005300913700612652,
0.0006774034684503618
],
[
-0.0006363031308564205,
0.0006774034684503618,
0.0016076192640446247
]
] | true
| null | null | null | null | null | 0.227045
| 0.159868
| null |
CO_6693295087136085217778996
|
6693295087136085217778996208784478731404282621722423080524699251904022275713424612201400735513915824908937308201408302536085149516938475099901510694191009
|
9323541711574110225853951395281622379826198211460893125266960177129421911218075739268853092812765880794802088516235273956374267678358093290427443024003381
|
[
[
5.868685,
0,
0
],
[
0,
5.868685,
0
],
[
0,
0,
5.531312
]
] |
[
[
0.001186,
-0.001925,
-0.010815
],
[
2.927418,
-0.011005,
0.010641
],
[
-0.00894,
2.931115,
-0.008952
],
[
2.929882,
2.929178,
2.771574
],
[
2.946021,
2.936631,
-0.01052
],
[
-0.008981,
0.007986,
2.775391
],
[
2.942089,
-0.00049,
2.77351
],
[
-0.006767,
2.939859,
2.773787
],
[
1.45919,
1.449507,
1.40617
],
[
4.419824,
1.451795,
1.405396
],
[
4.420705,
4.402981,
1.4044
],
[
1.456021,
4.407324,
1.423262
],
[
1.456666,
1.446983,
4.113415
],
[
4.404977,
1.462652,
4.113139
],
[
4.401397,
4.419648,
4.12304
],
[
1.452441,
4.420939,
4.106667
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_594",
"training_set_AlFe_595",
"training_set_AlFe_596",
"training_set_AlFe_597",
"training_set_AlFe_598",
"training_set_AlFe_1578"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0843/MD_9496214053688908575320843.json
| null |
{"magnetic-moment": [[-0.062507, 0.0, 0.0], [-0.051546, 0.0, 0.0], [-0.051594, 0.0, 0.0], [-0.059245, 0.0, 0.0], [2.419802, 0.0, 0.0], [2.445793, 0.0, 0.0], [2.481025, 0.0, 0.0], [2.4862, 0.0, 0.0], [2.017259, 0.0, 0.0], [2.005996, 0.0, 0.0], [2.004364, 0.0, 0.0], [2.018288, 0.0, 0.0], [1.999021, 0.0, 0.0], [1.988894, 0.0, 0.0], [1.984135, 0.0, 0.0], [1.995298, 0.0, 0.0]], "hash": "9496214053688908575320843674602684725970941629751045848324787972518105946567080152830867398940104316507558442760774289843413471609537568718197894712447413", "id": "MD_9496214053688908575320843"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4526751145238125188404194
|
4526751145238125188404194055389063478145679609775138257092412482797186084849642168337187683983825081034509334539686633840321357815762906865656295811825359
| 2025-04-16T18:44:19
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.449905
|
[
[
0.031208,
0.002688,
0.00005
],
[
-0.030416,
0.002394,
-0.001565
],
[
0.02497,
-0.002878,
-0.001643
],
[
0.024864,
0.002295,
-0.000185
],
[
-0.016176,
-0.001625,
-0.002596
],
[
-0.016336,
0.001257,
0.000408
],
[
-0.022247,
-0.002169,
0.002852
],
[
0.014366,
-0.001196,
0.000939
],
[
0.011884,
-0.081176,
-0.020049
],
[
-0.018334,
-0.070608,
-0.02192
],
[
-0.013487,
0.083331,
-0.024195
],
[
0.0179,
0.077755,
-0.027296
],
[
0.006005,
-0.088465,
0.030216
],
[
-0.024314,
-0.072246,
0.022169
],
[
-0.010669,
0.079631,
0.02165
],
[
0.020781,
0.071012,
0.021165
]
] |
[
[
0.0017774070367960273,
0.00005741564244900009,
-0.000012582882397780648
],
[
0.00005741564244900009,
0.0016507480921044784,
-0.00000523038464749017
],
[
-0.000012582882397780648,
-0.00000523038464749017,
0.0018254416910288248
]
] | true
| null | null | null | null | null | 0.093676
| 0.052991
| null |
CO_4097006004218349161639772
|
4097006004218349161639772666115494226008765884144462463048104156973109244562718205489607882468378974313764266993746276792013338300377652239261282488880566
|
4849838828303589448009337296909059700038081920244767418317571428857845047665784749437430986400190500633722254681951371982450298825624464467715691464761752
|
[
[
5.756597,
0,
0
],
[
0,
5.756591,
0
],
[
0,
0,
5.756591
]
] |
[
[
0,
0,
0
],
[
2.878299,
0.000002,
0.000002
],
[
-0.000005,
2.878296,
0.000002
],
[
-0.000005,
0.000002,
2.878296
],
[
2.878299,
2.878296,
-0.000001
],
[
2.878299,
-0.000001,
2.878296
],
[
2.878299,
2.878296,
2.878296
],
[
0.000004,
2.878296,
2.878296
],
[
1.477949,
1.477947,
1.477947
],
[
4.278648,
1.477947,
1.477947
],
[
4.278648,
4.278644,
1.477947
],
[
1.477949,
4.278644,
1.477947
],
[
1.477949,
1.477947,
4.278644
],
[
4.278648,
1.477947,
4.278644
],
[
4.278648,
4.278644,
4.278644
],
[
1.477949,
4.278644,
4.278644
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1261",
"training_set_AlFe_1262",
"training_set_AlFe_1263",
"training_set_AlFe_1264",
"training_set_AlFe_1265",
"training_set_AlFe_1266",
"training_set_AlFe_1267",
"training_set_AlFe_1268",
"training_set_AlFe_1269",
"training_set_AlFe_1270",
"training_set_AlFe_1271",
"training_set_AlFe_1272",
"training_set_AlFe_1273",
"training_set_AlFe_1274",
"verification_set_AlFe_245",
"verification_set_AlFe_246",
"verification_set_AlFe_247",
"verification_set_AlFe_248",
"verification_set_AlFe_249",
"verification_set_AlFe_250",
"verification_set_AlFe_251"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0155/MD_4550377033234374776990155.json
| null |
{"magnetic-moment": [[-0.0361, 0.0, 0.0], [-0.0631, 0.0, 0.0], [-0.0449, 0.0, 0.0], [-0.053, 0.0, 0.0], [3.063, 0.0, 0.0], [2.2256, 0.0, 0.0], [2.438, 0.0, 0.0], [3.293, 0.0, 0.0], [2.2992, 0.0, 0.0], [2.306, 0.0, 0.0], [1.9443, 0.0, 0.0], [1.6955, 0.0, 0.0], [2.4283, 0.0, 0.0], [2.0767, 0.0, 0.0], [1.3915, 0.0, 0.0], [1.8852, 0.0, 0.0]], "hash": "4550377033234374776990155372948671664071332097455099066260919763942078963534143139273785450891527446471306282172423947434752809001665335852330305284322580", "id": "MD_4550377033234374776990155"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1052246692564300197325356
|
10522466925643001973253566439544809503150499409056483195130790999345354012818990532324863272662943946918538888426486771130888692786333172135726825226262583
| 2025-04-17T18:37:27
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,866.202825
|
[
[
0.397761,
1.178844,
-0.787717
],
[
-0.57602,
-0.549557,
-0.806124
],
[
0.55901,
-0.256805,
0.674584
],
[
0.506593,
0.046004,
-0.288979
],
[
0.401182,
-0.116459,
-0.520821
],
[
0.245355,
-0.691409,
-0.062443
],
[
-0.513314,
-0.228102,
1.096127
],
[
-0.520032,
0.01985,
0.074233
],
[
-0.225122,
1.187088,
-0.231972
],
[
0.342357,
1.12499,
-0.865354
],
[
-0.290186,
-0.971695,
1.020657
],
[
-0.284218,
-0.715298,
1.047637
],
[
-0.147433,
0.68035,
-0.431882
],
[
0.361497,
-0.042766,
-0.127292
],
[
-0.414639,
-0.217735,
-0.769853
],
[
0.157211,
-0.447299,
0.9792
]
] |
[
[
0.0534284790382581,
-0.0005888239709358265,
-0.001560402247507318
],
[
-0.0005888239709358265,
0.055230902043630674,
-0.0017050804290452918
],
[
-0.001560402247507318,
-0.0017050804290452918,
0.054920137304252936
]
] | true
| null | null | null | null | null | 1.472544
| 0.992992
| null |
CO_3053502039683720740178968
|
3053502039683720740178968478808251818874387623667319957008308103119003001761334143096378183864707405754319616857686884282971882209149550034441787332357227
|
8727545252139688303691626000642313611931222630824591414134659952010212789211076915726929359485822946780493511708572736249645974657575156909523391196003295
|
[
[
5.133827,
0,
0
],
[
0,
5.133827,
0
],
[
0,
0,
7.125044
]
] |
[
[
-0.04069,
-0.056765,
0.065843
],
[
2.63966,
2.640481,
0.093302
],
[
-0.039248,
0.04514,
3.53224
],
[
2.532979,
2.582058,
3.603348
],
[
2.519888,
0.062335,
0.050208
],
[
0.033526,
2.592583,
0.033658
],
[
2.601669,
0.013579,
3.475525
],
[
0.038768,
2.599873,
3.541004
],
[
1.289361,
1.214253,
1.801425
],
[
3.816795,
1.246493,
1.85871
],
[
3.900528,
3.918804,
1.730887
],
[
1.341161,
3.898012,
1.724403
],
[
1.276577,
1.23448,
5.414606
],
[
3.803704,
1.318162,
5.382329
],
[
3.899552,
3.899758,
5.41824
],
[
1.29891,
3.919369,
5.261845
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_642",
"training_set_AlFe_643",
"training_set_AlFe_644",
"training_set_AlFe_645",
"training_set_AlFe_1592"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6196/MD_6654298840317305787106196.json
| null |
{"magnetic-moment": [[-0.059625, 0.0, 0.0], [-0.061043, 0.0, 0.0], [-0.060842, 0.0, 0.0], [-0.061104, 0.0, 0.0], [2.247094, 0.0, 0.0], [2.30157, 0.0, 0.0], [2.257181, 0.0, 0.0], [2.326675, 0.0, 0.0], [2.218716, 0.0, 0.0], [2.18878, 0.0, 0.0], [2.155747, 0.0, 0.0], [2.187174, 0.0, 0.0], [2.339004, 0.0, 0.0], [2.328162, 0.0, 0.0], [2.300841, 0.0, 0.0], [2.319011, 0.0, 0.0]], "hash": "6654298840317305787106196981286137470853938820214139149365235009304895538147494684758569903482729328133339869146408760705067852374125253177838998057500109", "id": "MD_6654298840317305787106196"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1052175031306910966563572
|
10521750313069109665635729663417083108382223371019834767543505274938496557227543279532994317921269878680146628945794668033143087059368539338785567118724839
| 2025-04-16T16:08:33
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,553.035182
|
[
[
-0.677031,
0.650339,
-0.767125
],
[
0.524145,
-0.604072,
-0.929766
],
[
0.103694,
0.241684,
0.553562
],
[
-0.376506,
-0.509914,
0.306383
],
[
0.321589,
0.193385,
-0.373114
],
[
-0.073414,
-0.210314,
-0.004167
],
[
-0.157593,
-0.46036,
-0.778574
],
[
-0.090638,
0.16069,
-0.822015
],
[
-0.557251,
0.920938,
1.008313
],
[
-0.085677,
0.684933,
0.125184
],
[
-0.656285,
-0.150844,
-0.295384
],
[
0.679687,
-0.467431,
0.0736
],
[
0.621314,
-0.462108,
0.496555
],
[
-0.163942,
-0.242294,
0.80262
],
[
0.008774,
-0.041328,
0.486039
],
[
0.579133,
0.296695,
0.11789
]
] |
[
[
0.008042964697341313,
-0.001447967702113657,
0.00008900392013509526
],
[
-0.001447967702113657,
0.008525676771627999,
0.0005490780408222019
],
[
0.00008900392013509526,
0.0005490780408222019,
0.0070868591218928864
]
] | true
| null | null | null | null | null | 1.474907
| 0.808216
| null |
CO_7973746339342783667555444
|
7973746339342783667555444719337614716875258314246901421233689748875137272596733516815424554950332445960004822124189502714384791326737693106767566842789731
|
3682033264296946463937159196884489626286977744999757825345370134223643701961355096654511363118561014466104391521195327434386570581739126196971937906364613
|
[
[
5.750167,
0,
0
],
[
0,
5.750167,
0
],
[
0,
0,
5.750167
]
] |
[
[
0.067208,
-0.053765,
0.059721
],
[
2.8342,
0.033526,
0.065776
],
[
2.878706,
2.895152,
-0.052263
],
[
0.02429,
2.943568,
-0.020215
],
[
-0.007192,
0.014474,
2.941958
],
[
2.848,
0.058341,
2.906824
],
[
2.882214,
2.94282,
2.943683
],
[
0.00919,
2.865193,
2.943855
],
[
1.476413,
1.413046,
1.368827
],
[
4.339938,
1.393725,
1.424604
],
[
4.377832,
4.343446,
1.501369
],
[
1.385215,
4.341031,
1.486591
],
[
1.380385,
1.487338,
4.29986
],
[
4.332291,
1.455885,
4.277147
],
[
4.300147,
4.372024,
4.293247
],
[
1.398556,
4.324816,
4.303425
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1653",
"training_set_AlFe_935",
"training_set_AlFe_936",
"training_set_AlFe_937",
"training_set_AlFe_938",
"training_set_AlFe_939"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9726/MD_6562666347619088670459726.json
| null |
{"magnetic-moment": [[-0.0196, 0.0, 0.0], [-0.0179, 0.0, 0.0], [-0.0188, 0.0, 0.0], [-0.019, 0.0, 0.0], [-0.017, 0.0, 0.0], [-0.018, 0.0, 0.0], [-0.0179, 0.0, 0.0], [-0.02, 0.0, 0.0], [0.7435, 0.0, 0.0], [1.1071, 0.0, 0.0], [1.0831, 0.0, 0.0], [0.655, 0.0, 0.0], [0.5968, 0.0, 0.0], [0.7168, 0.0, 0.0], [0.5815, 0.0, 0.0], [0.5178, 0.0, 0.0]], "hash": "6562666347619088670459726391141789295956215288996285985980297274949034955429047374081306771427438518711304723418225522642778343411937919682943964949239729", "id": "MD_6562666347619088670459726"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4552416093509317918786922
|
4552416093509317918786922735068573277744313983540555990060668502028659744125109734616426682028459625826941181741145713583100531665771081085744749915570410
| 2025-04-16T17:20:02
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.755626
|
[
[
0.98221,
-0.508249,
0.081422
],
[
1.068125,
-0.722762,
-0.22329
],
[
-0.25582,
-0.445092,
0.085616
],
[
0.207423,
0.290662,
-0.295627
],
[
-0.193822,
-0.081265,
0.173833
],
[
-0.522822,
-0.623966,
0.315624
],
[
0.642532,
0.534474,
0.132734
],
[
0.243237,
0.727415,
-0.32304
],
[
0.211126,
-0.582767,
-0.170381
],
[
-0.357485,
0.576627,
0.84797
],
[
-0.047087,
0.232126,
-0.202408
],
[
-0.577332,
0.141663,
-0.491272
],
[
0.470762,
-0.228314,
0.491909
],
[
-0.590351,
-0.014239,
-0.678447
],
[
-0.505341,
-0.015255,
-0.402162
],
[
-0.775355,
0.718942,
0.65752
]
] |
[
[
-0.02395373862142428,
-0.0015391561504428115,
-0.0008630384328723817
],
[
-0.0015391561504428115,
-0.022637473003375885,
0.00029936774371386456
],
[
-0.0008630384328723817,
0.00029936774371386456,
-0.02351019201690251
]
] | true
| null | null | null | null | null | 1.308868
| 0.784153
| null |
CO_6084902624059142990627368
|
6084902624059142990627368997607310349297777379223103181634482869749411220330962988034932017178832810422135863784392064855848938417791707988976632047583283
|
6431965119766310986450605881792721643158036324010699876607091014570976135938238040344429586027250275482088874542486762820931206284394886947401684963706824
|
[
[
5.777177,
0,
0
],
[
0,
5.777177,
0
],
[
0,
0,
5.777177
]
] |
[
[
-0.046933,
0.029207,
0.00739
],
[
2.828679,
2.93082,
2.918803
],
[
2.908115,
0.048959,
-0.021669
],
[
2.877092,
2.875301,
0.031464
],
[
0.039846,
2.929491,
-0.000791
],
[
0.047049,
0.058147,
2.839425
],
[
2.852077,
-0.038629,
2.880038
],
[
-0.046323,
2.834572,
2.91008
],
[
1.418817,
1.512812,
1.449205
],
[
4.336811,
1.420377,
1.388544
],
[
4.353565,
4.30729,
1.482886
],
[
1.488663,
4.351312,
1.472371
],
[
1.390624,
1.464688,
4.28291
],
[
4.379736,
1.473931,
4.385513
],
[
4.399956,
4.32803,
4.359053
],
[
1.48693,
4.305557,
4.302899
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_245",
"training_set_AlFe_246",
"training_set_AlFe_247",
"training_set_AlFe_248",
"training_set_AlFe_249",
"training_set_AlFe_1504"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3414/MD_1095979764964138671443414.json
| null |
{"magnetic-moment": [[-0.068229, 0.0, 0.0], [-0.067929, 0.0, 0.0], [2.519529, 0.0, 0.0], [2.477531, 0.0, 0.0], [2.434853, 0.0, 0.0], [2.467041, 0.0, 0.0], [2.506636, 0.0, 0.0], [2.421074, 0.0, 0.0], [2.243539, 0.0, 0.0], [2.285341, 0.0, 0.0], [2.344644, 0.0, 0.0], [2.283014, 0.0, 0.0], [2.238272, 0.0, 0.0], [2.281255, 0.0, 0.0], [2.332074, 0.0, 0.0], [2.269373, 0.0, 0.0]], "hash": "10959797649641386714434144749740446295478896568250997699866782957388789955295316315178497901204176615774557905646152722308081059384306533915395567455544910", "id": "MD_1095979764964138671443414"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4541880911193211203578762
|
4541880911193211203578762419827633784697692642918333453744451531394090519799729055842346418906600108159320698669905894624940044909726574648549796832041301
| 2025-04-16T17:29:14
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.824402
|
[
[
-0.260775,
0.076405,
-0.09991
],
[
-0.137228,
0.197263,
-0.226638
],
[
-0.061012,
-0.127972,
-0.281585
],
[
-0.007348,
0.161291,
0.112969
],
[
0.040271,
0.183933,
0.032972
],
[
0.147956,
0.000613,
-0.049245
],
[
0.029114,
0.166948,
-0.350591
],
[
-0.265425,
-0.079499,
-0.07279
],
[
0.068991,
0.0795,
-0.054953
],
[
-0.080837,
-0.069389,
0.187742
],
[
-0.125002,
0.072796,
0.086669
],
[
0.197372,
-0.330727,
-0.242077
],
[
0.138307,
-0.112845,
0.122016
],
[
0.169887,
0.076227,
0.357436
],
[
0.133737,
-0.216581,
0.372902
],
[
0.011993,
-0.077964,
0.105083
]
] |
[
[
-0.0009023037667833132,
0.0009938354981143913,
0.0003716194533550892
],
[
0.0009938354981143913,
-0.0010934187762178585,
0.00017508057249015127
],
[
0.0003716194533550892,
0.00017508057249015127,
0.00002980944758521844
]
] | true
| null | null | null | null | null | 0.454904
| 0.269713
| null |
CO_1356090410691988196167007
|
1356090410691988196167007716288627815347796494686775335248081656153493835737028677883858053760856936073370994691491248914143156608578111701984044151730316
|
3201577472264264745798297777679152891454145269815192089251807733169194691133064802129297612927528277128891549193986315367281910894013632561148719634380351
|
[
[
5.657917,
0,
0
],
[
0,
5.657917,
0
],
[
0,
0,
5.901219
]
] |
[
[
0.022574,
-0.0121,
-0.001269
],
[
0.006633,
-0.02454,
2.978109
],
[
2.826299,
2.846441,
2.969552
],
[
2.817699,
-0.021305,
-0.008797
],
[
2.80825,
2.80825,
0.000224
],
[
-0.025999,
2.824828,
-0.001006
],
[
2.813625,
-0.017802,
2.979997
],
[
0.014304,
2.836766,
2.956983
],
[
1.422117,
1.418496,
1.45524
],
[
4.225106,
1.42704,
1.425911
],
[
4.231329,
4.214808,
1.426561
],
[
1.410462,
4.251981,
1.465863
],
[
1.408312,
1.446729,
4.454594
],
[
4.20536,
1.410009,
4.430576
],
[
4.207906,
4.244173,
4.442201
],
[
1.422909,
4.219504,
4.467281
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_411",
"training_set_AlFe_412",
"training_set_AlFe_413",
"training_set_AlFe_414",
"training_set_AlFe_415",
"training_set_AlFe_1541"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6849/MD_3147040367283552484386849.json
| null |
{"magnetic-moment": [[-0.065683, 0.0, 0.0], [-0.059251, 0.0, 0.0], [-0.06383, 0.0, 0.0], [2.42096, 0.0, 0.0], [2.481666, 0.0, 0.0], [2.429161, 0.0, 0.0], [2.406517, 0.0, 0.0], [2.415186, 0.0, 0.0], [2.143642, 0.0, 0.0], [2.176364, 0.0, 0.0], [2.141587, 0.0, 0.0], [2.101503, 0.0, 0.0], [2.092486, 0.0, 0.0], [2.123988, 0.0, 0.0], [2.085107, 0.0, 0.0], [2.052546, 0.0, 0.0]], "hash": "3147040367283552484386849279687611979947773439096321996334717119786254964969194669878310619206294144266347776147544480033827568480965982199180646518245235", "id": "MD_3147040367283552484386849"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4535555793538676553348791
|
4535555793538676553348791679228050118844819161090369063516223817872909277513950623104330568579453567037183324997824729361902247522319483483210268215030510
| 2025-04-16T16:31:52
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,195.257063
|
[
[
-0.101962,
0.125608,
-0.052427
],
[
0.147563,
0.142618,
0.006131
],
[
-0.139779,
0.009401,
-0.076904
],
[
0.119684,
0.039951,
0.034999
],
[
0.002897,
-0.073603,
-0.058366
],
[
-0.03554,
-0.007612,
0.119788
],
[
0.051102,
-0.039411,
-0.013582
],
[
-0.004128,
0.07616,
0.085719
],
[
-0.0575,
-0.014608,
-0.111963
],
[
0.010509,
-0.016851,
0.095139
],
[
-0.037318,
-0.017077,
-0.081647
],
[
0.04082,
-0.045861,
-0.131486
],
[
0.091511,
-0.035711,
0.110338
],
[
-0.142201,
-0.060651,
-0.105866
],
[
-0.059811,
-0.086364,
0.039459
],
[
0.114157,
0.00401,
0.140668
]
] |
[
[
0.00021274183855573084,
-0.00015925210534691132,
0.0000948397311677961
],
[
-0.00015925210534691132,
0.0002009765938534409,
-0.00014969011336605817
],
[
0.0000948397311677961,
-0.00014969011336605817,
0.00006224032900330785
]
] | true
| null | null | null | null | null | 0.20531
| 0.134681
| null |
CO_3457099507240691080569862
|
3457099507240691080569862709783014971356136830089642245902080489796172656063619708352428748958408400713999994432703900285444299426273359295837419955748811
|
2379568874939017645139576348452678728570890804697094627144778438049795303408310487468108846526425213538041562276867570587979754978006578538527878820098744
|
[
[
5.737261,
0,
0
],
[
0,
5.737261,
0
],
[
0,
0,
5.737261
]
] |
[
[
2.874769,
2.864786,
0.00304
],
[
2.85859,
-0.010341,
2.870868
],
[
0.011138,
2.865073,
2.874655
],
[
-0.009236,
-0.002976,
-0.000988
],
[
2.862664,
0.005348,
0.006387
],
[
0.010112,
2.873564,
-0.010889
],
[
-0.010336,
0.010934,
2.868229
],
[
2.87236,
2.859795,
2.860082
],
[
1.408899,
1.405399,
1.413489
],
[
4.334271,
1.407407,
1.395703
],
[
4.33909,
4.332148,
1.413948
],
[
1.396679,
4.337025,
1.414063
],
[
1.399203,
1.405285,
4.324919
],
[
4.343967,
1.408498,
4.343852
],
[
4.33605,
4.341615,
4.328649
],
[
1.395876,
4.33496,
4.322797
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_481",
"training_set_AlFe_482",
"training_set_AlFe_483",
"training_set_AlFe_484",
"training_set_AlFe_485",
"training_set_AlFe_1555"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3150/MD_1191251279886104551693150.json
| null |
{"magnetic-moment": [[-0.057642, 0.0, 0.0], [-0.05727, 0.0, 0.0], [-0.057016, 0.0, 0.0], [2.386917, 0.0, 0.0], [2.41473, 0.0, 0.0], [2.403361, 0.0, 0.0], [2.390982, 0.0, 0.0], [2.405234, 0.0, 0.0], [2.126228, 0.0, 0.0], [2.130203, 0.0, 0.0], [2.134748, 0.0, 0.0], [2.131487, 0.0, 0.0], [2.124217, 0.0, 0.0], [2.127769, 0.0, 0.0], [2.1327, 0.0, 0.0], [2.128549, 0.0, 0.0]], "hash": "11912512798861045516931506111320425596939526154664433043739475427839750170213610458264349248319099450683313782357393924721304850684626055512382045391527560", "id": "MD_1191251279886104551693150"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4545605259152864669348087
|
4545605259152864669348087923222642176231668792581323981546842492735373912158900430600659438853305503512306557276720883705390299848704849701362550280240829
| 2025-04-16T21:27:46
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.589909
|
[
[
0.405625,
0.085551,
1.147808
],
[
-0.271394,
-0.868444,
-1.122036
],
[
-0.586502,
0.015786,
-0.676445
],
[
-0.348067,
-0.03965,
0.478583
],
[
0.925264,
-0.53487,
-0.769383
],
[
0.460662,
-0.112682,
-0.059671
],
[
-0.630452,
0.262054,
-0.222668
],
[
1.029847,
0.126125,
0.268381
],
[
-0.39869,
0.088699,
-0.497224
],
[
-0.070143,
-0.251136,
0.471711
],
[
0.259721,
0.566088,
0.603321
],
[
0.028811,
0.255454,
0.408157
],
[
0.485879,
0.532021,
0.182579
],
[
-0.738526,
0.540414,
0.588391
],
[
-0.351939,
0.194353,
-0.889115
],
[
-0.200096,
-0.859763,
0.087611
]
] |
[
[
0.048825085190008534,
0.00010230457608235248,
0.0002434812710007059
],
[
0.00010230457608235248,
0.04696889782502561,
0.00003770495662946076
],
[
0.0002434812710007059,
0.00003770495662946076,
0.046923665608390334
]
] | true
| null | null | null | null | null | 1.444581
| 0.872764
| null |
CO_8468103891891059688890623
|
8468103891891059688890623908229649854072202421722162387564572499136053444935571258273252076972505166066878047015685586721821276856939238922511074924499430
|
12801573360699736543914097425855044275042242580531427759880134908944936072136625807662912713733255611976872950542465046566748115485178931276358968582682338
|
[
[
5.626289,
0,
0
],
[
0,
5.626289,
0
],
[
0,
0,
5.733771
]
] |
[
[
-0.005574,
-0.005048,
-0.063782
],
[
0.032871,
0.032722,
2.916138
],
[
2.878916,
0.003617,
0.059522
],
[
2.83565,
2.774436,
-0.068089
],
[
-0.039946,
2.839532,
0.057785
],
[
2.802005,
-0.010323,
2.872734
],
[
2.870702,
2.775955,
2.90427
],
[
-0.060595,
2.810163,
2.850716
],
[
1.487591,
1.434535,
1.481262
],
[
4.21831,
1.430203,
1.397721
],
[
4.16683,
4.145562,
1.399327
],
[
1.44455,
4.148151,
1.405462
],
[
1.41203,
1.4176,
4.298092
],
[
4.254656,
1.379791,
4.249068
],
[
4.226862,
4.164073,
4.368044
],
[
1.487647,
4.249311,
4.297805
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_198",
"training_set_AlFe_199",
"training_set_AlFe_200",
"training_set_AlFe_201",
"training_set_AlFe_202",
"training_set_AlFe_1495"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2100/MD_7988481249500560387382100.json
| null |
{"magnetic-moment": [[-0.058805, 0.0, 0.0], [-0.058912, 0.0, 0.0], [2.224511, 0.0, 0.0], [2.322131, 0.0, 0.0], [2.202867, 0.0, 0.0], [2.248925, 0.0, 0.0], [2.343384, 0.0, 0.0], [2.254732, 0.0, 0.0], [2.148409, 0.0, 0.0], [2.032858, 0.0, 0.0], [2.082218, 0.0, 0.0], [2.196364, 0.0, 0.0], [2.081019, 0.0, 0.0], [1.965843, 0.0, 0.0], [2.022655, 0.0, 0.0], [2.117053, 0.0, 0.0]], "hash": "7988481249500560387382100502974571068205971699758719908802662362879895771149613336675764752628356368946985966150949679879039689106500425326266916153163209", "id": "MD_7988481249500560387382100"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1053578589556495683480837
|
10535785895564956834808374302757165535590389135454388949702345147732611937652226894204767372038098630983508129678005322202672157481938289634338606501526446
| 2025-04-16T21:13:40
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.676673
|
[
[
-0.042067,
-0.043011,
-0.028201
],
[
0.056235,
-0.064828,
-0.029434
],
[
0.038833,
0.047662,
-0.027949
],
[
-0.06065,
0.061891,
-0.029067
],
[
-0.061728,
0.014005,
-0.006785
],
[
-0.061321,
0.013758,
0.039896
],
[
0.065869,
-0.06286,
0.005871
],
[
-0.037614,
0.047774,
0.005235
],
[
0.006855,
-0.009928,
0.004728
],
[
0.017149,
0.006794,
0.004719
],
[
0.025072,
0.008803,
0.037381
],
[
0.04119,
-0.007788,
-0.048855
],
[
-0.027782,
-0.006012,
-0.000549
],
[
0.023947,
0.008128,
0.048768
],
[
0.043316,
-0.008436,
0.01026
],
[
-0.027307,
-0.005954,
0.013982
]
] |
[
[
-0.0012753587672373553,
-0.0017280991147015493,
0.000010011380637916746
],
[
-0.0017280991147015493,
-0.0013610671705539844,
-0.0000013793735168202
],
[
0.000010011380637916746,
-0.0000013793735168202,
-0.0014870894813146932
]
] | true
| null | null | null | null | null | 0.091399
| 0.056789
| null |
CO_7753645437079724030292374
|
7753645437079724030292374378666721939501531888531354774601047717335038812975277765990224669235268153433970327649025883451444041218790657297980813244336856
|
4477493932899419400898596792976281190766229787033285388344685416234223702868363904772260415326458731538896412189434627392564285016498969905196151816629471
|
[
[
5.838803,
0,
0
],
[
0,
5.838807,
0
],
[
0,
0,
5.821441
]
] |
[
[
-0.087792,
-0.087792,
0
],
[
3.007217,
-0.087792,
0
],
[
3.007217,
3.007219,
0
],
[
-0.087792,
3.007219,
0
],
[
1.459701,
1.459702,
1.580288
],
[
1.459701,
1.459702,
4.241153
],
[
2.960448,
-0.041058,
2.910721
],
[
-0.041059,
2.96045,
2.910721
],
[
-0.041058,
-0.041058,
2.910721
],
[
2.960448,
2.96045,
2.910721
],
[
4.379102,
1.459702,
1.509209
],
[
4.379102,
4.379105,
1.565851
],
[
1.459701,
4.379105,
1.509209
],
[
4.379102,
1.459702,
4.312233
],
[
4.379102,
4.379105,
4.25559
],
[
1.459701,
4.379105,
4.312233
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1345",
"training_set_AlFe_1346",
"training_set_AlFe_1347",
"training_set_AlFe_1348",
"training_set_AlFe_1349",
"training_set_AlFe_1350",
"training_set_AlFe_1351",
"training_set_AlFe_1352",
"training_set_AlFe_1353",
"training_set_AlFe_1354",
"training_set_AlFe_1355",
"training_set_AlFe_1356",
"training_set_AlFe_1357",
"training_set_AlFe_1358",
"verification_set_AlFe_287",
"verification_set_AlFe_288",
"verification_set_AlFe_289",
"verification_set_AlFe_290",
"verification_set_AlFe_291",
"verification_set_AlFe_292",
"verification_set_AlFe_293"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8066/MD_8550657286461923033818066.json
| null |
{"magnetic-moment": [[-0.049, 0.0, 0.0], [-0.039, 0.0, 0.0], [-0.0339, 0.0, 0.0], [-0.0386, 0.0, 0.0], [-0.0202, 0.0, 0.0], [-0.02, 0.0, 0.0], [2.1369, 0.0, 0.0], [2.6487, 0.0, 0.0], [2.4379, 0.0, 0.0], [2.7686, 0.0, 0.0], [1.569, 0.0, 0.0], [1.5699, 0.0, 0.0], [1.754, 0.0, 0.0], [1.302, 0.0, 0.0], [2.3198, 0.0, 0.0], [1.8856, 0.0, 0.0]], "hash": "8550657286461923033818066395338490410232494538197418660322528002403477857553523842987134622022512887625959080801204560887290723895284568563234453899348892", "id": "MD_8550657286461923033818066"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4544858007678104993296432
|
4544858007678104993296432112096807322460516234509908662587412682953214896693214639021561947332360587657303522135102916344074347997387740408555939498944211
| 2025-04-16T21:22:14
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -37,538.132279
|
[
[
-0.018393,
-0.022601,
0.014572
],
[
0.01767,
0.021876,
0.015079
],
[
0.020885,
-0.026004,
-0.010933
],
[
-0.021019,
0.025462,
-0.01125
],
[
-0.001937,
-0.008451,
0.067587
],
[
0.014012,
-0.024686,
0.00843
],
[
-0.017263,
0.025009,
0.006206
],
[
0.013213,
0.00158,
-0.017551
],
[
-0.009882,
0.000359,
-0.013752
],
[
0.001796,
-0.009248,
0.067916
],
[
0.002436,
0.008037,
0.044015
],
[
-0.002584,
0.005983,
0.067745
],
[
-0.002689,
-0.009103,
-0.044703
],
[
0.002283,
-0.005274,
-0.059093
],
[
0.002954,
0.009189,
-0.075577
],
[
-0.001482,
0.007872,
-0.05869
]
] |
[
[
-0.005197579275524528,
-0.0006367025874404771,
0.00009906523284601908
],
[
-0.0006367025874404771,
-0.004189700381876899,
0.000025184489322938947
],
[
0.00009906523284601908,
0.000025184489322938947,
-0.0054022570842896175
]
] | true
| null | null | null | null | null | 0.076191
| 0.045258
| null |
CO_1062190185745477343178265
|
10621901857454773431782659544203985810564918033776694648363894615667863433523525134006295214715613865898432253236363604217272398658611709833335693262352951
|
1875408475465447999683504836592933183069774428301441680730994645978003474215302929423066016307430657760053220449695691995796668338701092106366181704882553
|
[
[
5.77959,
0,
0
],
[
0,
5.77959,
0
],
[
0,
0,
5.77959
]
] |
[
[
-0.042735,
-0.042735,
-0.042735
],
[
2.932506,
2.932506,
-0.042735
],
[
2.932506,
-0.042735,
2.932506
],
[
-0.042735,
2.932506,
2.932506
],
[
1.444897,
1.444897,
1.444897
],
[
2.910081,
-0.020314,
-0.020314
],
[
-0.020314,
2.910081,
-0.020314
],
[
-0.020314,
-0.020314,
2.910081
],
[
2.910081,
2.910081,
2.910081
],
[
4.334692,
1.444897,
1.444897
],
[
4.334692,
4.334692,
1.444897
],
[
1.444897,
4.334692,
1.444897
],
[
1.444897,
1.444897,
4.334692
],
[
4.334692,
1.444897,
4.334692
],
[
4.334692,
4.334692,
4.334692
],
[
1.444897,
4.334692,
4.334692
]
] |
[
true,
true,
true
] |
Al5Fe11
|
Al5Fe11
|
A11B5
|
[
"Al",
"Fe"
] |
[
0.3125,
0.6875
] |
[
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1331",
"training_set_AlFe_1332",
"training_set_AlFe_1333",
"training_set_AlFe_1334",
"training_set_AlFe_1335",
"training_set_AlFe_1336",
"training_set_AlFe_1337",
"training_set_AlFe_1338",
"training_set_AlFe_1339",
"training_set_AlFe_1340",
"training_set_AlFe_1341",
"training_set_AlFe_1342",
"training_set_AlFe_1343",
"training_set_AlFe_1344",
"training_set_AlFe_1792",
"verification_set_AlFe_280",
"verification_set_AlFe_281",
"verification_set_AlFe_282",
"verification_set_AlFe_283",
"verification_set_AlFe_284",
"verification_set_AlFe_285",
"verification_set_AlFe_286"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7254/MD_8978716630363783729177254.json
| null |
{"magnetic-moment": [[-0.0414, 0.0, 0.0], [-0.0368, 0.0, 0.0], [-0.0538, 0.0, 0.0], [-0.0428, 0.0, 0.0], [-0.051, 0.0, 0.0], [2.2028, 0.0, 0.0], [3.1003, 0.0, 0.0], [1.7423, 0.0, 0.0], [3.0386, 0.0, 0.0], [2.3155, 0.0, 0.0], [1.9365, 0.0, 0.0], [2.053, 0.0, 0.0], [1.7166, 0.0, 0.0], [2.4951, 0.0, 0.0], [1.2753, 0.0, 0.0], [1.9333, 0.0, 0.0]], "hash": "897871663036378372917725475788483134475098209847718454640469713602033768858038340215589621411671740846611481476004656386431619177713254730052891711528542", "id": "MD_8978716630363783729177254"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4556716665112669819157018
|
4556716665112669819157018539871761255501765131499858409189759853145167258995943901558066624515944324548405733701757314422203766609574593018783822954561437
| 2025-04-17T18:37:27
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.919711
|
[
[
0.379018,
1.117433,
-0.577663
],
[
-0.620379,
-0.456315,
-0.515251
],
[
0.296456,
0.798387,
0.742344
],
[
-0.179756,
-0.591118,
-0.16804
],
[
-0.494479,
-0.301546,
-0.240557
],
[
0.415917,
-0.412217,
-0.361526
],
[
0.006602,
0.848068,
-0.108191
],
[
0.783082,
0.335156,
0.859499
],
[
0.037892,
0.515423,
0.27803
],
[
-0.088813,
-0.308092,
-0.623267
],
[
-0.440063,
0.215265,
1.163869
],
[
0.73744,
-0.671626,
0.076107
],
[
-0.33489,
0.267355,
0.748066
],
[
0.233105,
0.209713,
0.102181
],
[
-0.439181,
-0.720111,
-1.026181
],
[
-0.291951,
-0.845776,
-0.349419
]
] |
[
[
0.01786413534464677,
0.003919443036726154,
0.002456183637254083
],
[
0.003919443036726154,
0.018382817236025917,
0.0009385294857499396
],
[
0.002456183637254083,
0.0009385294857499396,
0.02062257654434
]
] | true
| null | null | null | null | null | 1.32834
| 0.901405
| null |
CO_9160255603287425305224928
|
9160255603287425305224928469360043326501695382339638906646542980380951353608795156911942050448317205712818364869032667322251691394665186459481556825141157
|
1464990784689480780169111397268733527708681820974555272971388416187273659698629199007312199554038163256905015101980461680658649038117094432646447770279824
|
[
[
5.700018,
0,
0
],
[
0,
5.700018,
0
],
[
0,
0,
5.700018
]
] |
[
[
-0.007519,
-0.056879,
0.056979
],
[
2.913336,
2.913108,
0.059594
],
[
2.847444,
-0.064809,
-0.045792
],
[
0.064644,
2.907237,
-0.005396
],
[
0.046273,
0.04062,
2.884893
],
[
2.859528,
0.025207,
2.864715
],
[
2.861979,
2.810793,
2.857419
],
[
-0.047632,
2.831541,
2.783946
],
[
1.455614,
1.37986,
1.407619
],
[
4.292398,
1.438228,
1.511303
],
[
4.324774,
4.267831,
1.420558
],
[
1.394167,
4.33247,
1.504064
],
[
1.475393,
1.431559,
4.19869
],
[
4.274386,
1.412635,
4.255291
],
[
4.338056,
4.335377,
4.295077
],
[
1.477445,
4.339709,
4.236994
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_150",
"training_set_AlFe_151",
"training_set_AlFe_152",
"training_set_AlFe_153",
"training_set_AlFe_154",
"training_set_AlFe_1485"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8888/MD_1522991289361209353308888.json
| null |
{"magnetic-moment": [[-0.058894, 0.0, 0.0], [-0.061044, 0.0, 0.0], [2.250441, 0.0, 0.0], [2.344155, 0.0, 0.0], [2.316115, 0.0, 0.0], [2.290697, 0.0, 0.0], [2.399889, 0.0, 0.0], [2.365058, 0.0, 0.0], [2.21, 0.0, 0.0], [2.156197, 0.0, 0.0], [2.096145, 0.0, 0.0], [2.144862, 0.0, 0.0], [2.239961, 0.0, 0.0], [2.247236, 0.0, 0.0], [2.176207, 0.0, 0.0], [2.165065, 0.0, 0.0]], "hash": "1522991289361209353308888833729320262452290990302737975827612692572628910751867234183277368275152631884574084425420118540221302428094149022233413905084891", "id": "MD_1522991289361209353308888"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4559328773057087116068248
|
4559328773057087116068248549363554107885748660227312475988838926797405625694512493822865048564786296869648140308531505661736548473710299703089913861723368
| 2025-04-17T18:37:27
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,551.104533
|
[
[
-0.006526,
0.06784,
-0.02845
],
[
0.256496,
0.03281,
0.35253
],
[
-0.077439,
-0.196977,
-0.206022
],
[
0.286422,
0.147436,
-0.119325
],
[
-0.185885,
0.134153,
-0.211807
],
[
0.185829,
-0.128571,
0.107846
],
[
-0.306446,
0.039856,
0.024578
],
[
-0.011489,
0.020186,
0.13458
],
[
0.118674,
-0.257791,
-0.015445
],
[
0.031975,
0.161425,
0.002647
],
[
0.137683,
-0.070809,
0.08215
],
[
0.084664,
0.212237,
-0.205933
],
[
-0.194347,
0.003565,
0.028642
],
[
-0.070743,
-0.203157,
-0.133948
],
[
-0.081011,
-0.074197,
0.24183
],
[
-0.167857,
0.111995,
-0.053873
]
] |
[
[
-0.030283228059945985,
0.0005305345172092028,
-0.0008982155783058597
],
[
0.0005305345172092028,
-0.03022433317983415,
-0.0010510202047257335
],
[
-0.0008982155783058597,
-0.0010510202047257335,
-0.0299192294892336
]
] | true
| null | null | null | null | null | 0.4372
| 0.250941
| null |
CO_1185936307220910634216689
|
11859363072209106342166896243260760487804242041117230952013042182727814929266073378194972289703805890279404060175411795274144502982806590294667858795029585
|
8704014719366316990288350379704042586189551121219867115244708358432578433716247695947306713590630512021847220079321259943252987274531597060240882103629387
|
[
[
5.918931,
0,
0
],
[
0,
5.918931,
0
],
[
0,
0,
5.918931
]
] |
[
[
0.014802,
-0.006265,
-0.015139
],
[
2.931291,
2.960827,
-0.02437
],
[
2.971599,
0.019312,
2.977873
],
[
-0.028338,
2.944135,
2.988527
],
[
4.453996,
1.470795,
1.49086
],
[
1.456649,
4.444525,
1.502698
],
[
1.50258,
1.469789,
4.423454
],
[
4.424223,
4.441329,
4.4347
],
[
2.941531,
0.026915,
0.012721
],
[
0.000134,
2.94378,
-0.004408
],
[
-0.018002,
0.005676,
2.965088
],
[
2.953843,
2.938039,
2.983674
],
[
1.499443,
1.485652,
1.487487
],
[
4.447307,
4.46678,
1.496247
],
[
4.448787,
1.48648,
4.42736
],
[
1.50181,
4.429136,
4.43541
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1657",
"training_set_AlFe_955",
"training_set_AlFe_956",
"training_set_AlFe_957",
"training_set_AlFe_958",
"training_set_AlFe_959"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/4811/MD_7287621848918125401554811.json
| null |
{"magnetic-moment": [[-0.0272, 0.0, 0.0], [-0.0272, 0.0, 0.0], [-0.0249, 0.0, 0.0], [-0.0261, 0.0, 0.0], [-0.0298, 0.0, 0.0], [-0.0304, 0.0, 0.0], [-0.029, 0.0, 0.0], [-0.0256, 0.0, 0.0], [2.2257, 0.0, 0.0], [2.2734, 0.0, 0.0], [2.0701, 0.0, 0.0], [1.9107, 0.0, 0.0], [2.0569, 0.0, 0.0], [2.1058, 0.0, 0.0], [1.9744, 0.0, 0.0], [1.7416, 0.0, 0.0]], "hash": "7287621848918125401554811323783082620983377506203254072684510908057258622128472005539207926145266882196250530057467785680210458990669947079026254295778141", "id": "MD_7287621848918125401554811"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1055854451921197497465606
|
1055854451921197497465606771257246180629924719068156556622959745478604246850781522139558062542699638545149200763551592300936093653807283756548601539387561
| 2025-04-16T20:58:52
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,195.155293
|
[
[
-0.014376,
0.071082,
-0.094394
],
[
-0.010746,
-0.108434,
0.024611
],
[
0.103761,
-0.134198,
0.035871
],
[
0.060498,
0.0126,
-0.01775
],
[
-0.012592,
0.010938,
-0.049725
],
[
-0.110633,
0.070402,
-0.00207
],
[
0.005042,
0.06884,
-0.059485
],
[
0.058364,
-0.017814,
-0.041297
],
[
-0.031784,
-0.084633,
-0.000763
],
[
0.108529,
-0.1035,
-0.064586
],
[
-0.084611,
0.099543,
-0.035505
],
[
0.024581,
0.084143,
0.037899
],
[
-0.056893,
-0.148929,
-0.073643
],
[
-0.023087,
0.019331,
0.08521
],
[
-0.057802,
0.123191,
0.097358
],
[
0.041749,
0.037438,
0.158268
]
] |
[
[
-0.02967106708638848,
-0.00011260930764918573,
0.000004013290367942935
],
[
-0.00011260930764918573,
-0.029183286906691575,
-0.00034199725104364727
],
[
0.000004013290367942935,
-0.00034199725104364727,
-0.029398606488516298
]
] | true
| null | null | null | null | null | 0.175613
| 0.118914
| null |
CO_9809774310268276430943464
|
9809774310268276430943464113521719330014186071694686406527168735104682490454504668654734500824507337849073409347435050968518807653857319659658194220708253
|
2078238619153433852163601165730541564380845342693176780755194799751174135491754220086491644850090767619080320025252305326618306514306807758420830162582732
|
[
[
5.794633,
0,
0
],
[
0,
5.794633,
0
],
[
0,
0,
5.794633
]
] |
[
[
2.906588,
2.890885,
0.01106
],
[
2.895057,
0.00973,
2.891232
],
[
-0.007627,
2.907689,
2.890595
],
[
-0.005765,
-0.003572,
0.001483
],
[
2.901083,
-0.005387,
0.005514
],
[
0.010262,
2.887466,
-0.001269
],
[
0.003402,
-0.006312,
2.901315
],
[
2.890595,
2.898881,
2.900214
],
[
1.416904,
1.418468,
1.414876
],
[
4.370486,
1.419801,
1.426001
],
[
4.38619,
4.37321,
1.416846
],
[
1.415745,
4.37489,
1.408907
],
[
1.422988,
1.426871,
4.387291
],
[
4.381786,
1.408444,
4.369617
],
[
4.3797,
4.369849,
4.371124
],
[
1.419627,
4.376165,
4.365677
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_431",
"training_set_AlFe_432",
"training_set_AlFe_433",
"training_set_AlFe_434",
"training_set_AlFe_435",
"training_set_AlFe_1545"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1724/MD_1447748948640203772641724.json
| null |
{"magnetic-moment": [[-0.058946, 0.0, 0.0], [-0.059047, 0.0, 0.0], [-0.058863, 0.0, 0.0], [2.468505, 0.0, 0.0], [2.448824, 0.0, 0.0], [2.441637, 0.0, 0.0], [2.443693, 0.0, 0.0], [2.445102, 0.0, 0.0], [2.216071, 0.0, 0.0], [2.210899, 0.0, 0.0], [2.212091, 0.0, 0.0], [2.217543, 0.0, 0.0], [2.227629, 0.0, 0.0], [2.22493, 0.0, 0.0], [2.223491, 0.0, 0.0], [2.22708, 0.0, 0.0]], "hash": "1447748948640203772641724786796134196181146654329353325747071518879748745954334522671999675445947756410709501004809298063352027502539703009238735202143279", "id": "MD_1447748948640203772641724"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1055972324308917233006801
|
10559723243089172330068011749344776343728180118972572159157842629883931669789541853133467406061046844678952744758549172583669661513556979959836424821725720
| 2025-04-16T15:43:48
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.175955
|
[
[
0.514605,
0.285132,
0.248942
],
[
0.322748,
-0.337876,
-0.414691
],
[
0.314166,
-0.632551,
0.926489
],
[
0.549956,
-0.588795,
-0.679814
],
[
1.028162,
-0.466737,
-0.538397
],
[
0.298842,
-0.354734,
-0.021904
],
[
-0.19767,
0.182982,
-0.391088
],
[
-0.383694,
-0.209698,
-0.547016
],
[
-0.310932,
-0.170039,
-0.53578
],
[
0.46028,
0.261561,
0.052489
],
[
0.341906,
0.02333,
-0.165577
],
[
-1.082454,
-0.234565,
0.814919
],
[
-0.775275,
0.220431,
-0.102283
],
[
-0.370028,
0.685856,
0.731283
],
[
-0.920612,
0.330205,
0.340035
],
[
0.21,
1.005499,
0.282393
]
] |
[
[
0.00812759956108829,
-0.0017289542014517953,
-0.0002125046612089473
],
[
-0.0017289542014517953,
0.010209610967754799,
0.0013169334595248639
],
[
-0.0002125046612089473,
0.0013169334595248639,
0.012889209424169872
]
] | true
| null | null | null | null | null | 1.375071
| 0.830322
| null |
CO_1123136535038293367788537
|
11231365350382933677885373634572216837878923987735381912942094126088233074717403593362538231892573442734594650059572002794523758838083408192950942769816512
|
3202064239306432419989913373771979974666883068708563085113433452288823814600811864651280602810185998170733161473187329645665523623664678811659571705489522
|
[
[
5.786437,
0,
0
],
[
0,
5.786437,
0
],
[
0,
0,
5.65531
]
] |
[
[
-0.0574,
-0.041718,
-0.009905
],
[
2.868858,
0.029573,
0.015934
],
[
-0.074599,
2.961209,
-0.080255
],
[
2.864865,
2.975097,
0.063113
],
[
-0.071185,
0.052405,
2.862831
],
[
2.83356,
0.02785,
2.859438
],
[
2.933666,
2.887027,
2.902927
],
[
0.046944,
2.927243,
2.86334
],
[
1.46015,
1.527446,
1.519638
],
[
4.275656,
1.479245,
1.462746
],
[
4.269696,
4.334562,
1.507932
],
[
1.546078,
4.353773,
1.404722
],
[
1.524205,
1.469119,
4.24793
],
[
4.349086,
1.395515,
4.157501
],
[
4.383168,
4.324031,
4.131147
],
[
1.452801,
4.248229,
4.174637
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_303",
"training_set_AlFe_304",
"training_set_AlFe_305",
"training_set_AlFe_306",
"training_set_AlFe_307",
"training_set_AlFe_1516"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3800/MD_1037025094516621991413800.json
| null |
{"magnetic-moment": [[-0.054798, 0.0, 0.0], [-0.054545, 0.0, 0.0], [-0.055136, 0.0, 0.0], [2.309821, 0.0, 0.0], [2.353796, 0.0, 0.0], [2.402225, 0.0, 0.0], [2.41734, 0.0, 0.0], [2.404749, 0.0, 0.0], [2.236836, 0.0, 0.0], [2.191931, 0.0, 0.0], [2.113025, 0.0, 0.0], [2.091574, 0.0, 0.0], [2.084574, 0.0, 0.0], [1.998226, 0.0, 0.0], [1.95607, 0.0, 0.0], [1.99638, 0.0, 0.0]], "hash": "10370250945166219914138008920770029303231192274182628312682750586488941986488881616026227327927786747282961743729115336525204517630615529296066901040228473", "id": "MD_1037025094516621991413800"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1055441292091282351248577
|
10554412920912823512485774216820580850270131614057175482844954585102125690803250432531623206502497975986272137239038921189768105423409200083203893342363488
| 2025-04-16T19:57:46
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.310408
|
[
[
0.354952,
-0.046486,
0.254715
],
[
-0.728253,
-0.003461,
-0.587427
],
[
0.35308,
-0.386089,
0.294116
],
[
-0.881528,
0.054782,
0.09216
],
[
0.599352,
0.163178,
0.248953
],
[
0.330346,
-0.143547,
0.330009
],
[
-0.152406,
-0.211706,
0.363044
],
[
0.333376,
-0.04576,
0.050758
],
[
-0.697441,
-0.584095,
-0.522594
],
[
0.162762,
-0.152289,
-0.433355
],
[
0.040245,
0.416584,
-0.473434
],
[
0.245077,
-0.200578,
0.36862
],
[
0.412764,
0.071659,
0.017329
],
[
-0.265031,
0.541033,
0.075382
],
[
-0.69938,
0.20366,
0.473167
],
[
0.592085,
0.323113,
-0.551442
]
] |
[
[
0.010029705708710339,
0.0032304178782833976,
0.0015719178318445725
],
[
0.0032304178782833976,
0.007096446079910243,
-0.0010452592918025433
],
[
0.0015719178318445725,
-0.0010452592918025433,
0.008233143480406975
]
] | true
| null | null | null | null | null | 1.04914
| 0.639308
| null |
CO_8456985594631284773467293
|
845698559463128477346729328450197399856308616580393773782384711378575489693048144368815590283538607153393226062711338828020376407052342477068363639242851
|
10308504656225819391221780603315281010746769464905544484964341179374115605588397617812649065305492758916158465386947760279182563284385830228333241725621890
|
[
[
5.838804,
0,
0
],
[
0,
5.838808,
0
],
[
0,
0,
5.821442
]
] |
[
[
-0.13612,
-0.082234,
-0.069252
],
[
3.066948,
-0.093678,
0.025202
],
[
2.975805,
3.039391,
-0.066865
],
[
-0.035705,
2.9594,
-0.027246
],
[
1.402422,
1.421925,
1.514623
],
[
1.475524,
1.476401,
4.18975
],
[
2.959923,
-0.035153,
2.842785
],
[
-0.086835,
2.938613,
2.856116
],
[
0.024533,
-0.015751,
2.965384
],
[
2.904396,
3.004534,
2.925798
],
[
4.353179,
1.417838,
1.536628
],
[
4.36001,
4.367428,
1.520852
],
[
1.396058,
4.391367,
1.479694
],
[
4.357207,
1.403533,
4.266185
],
[
4.440585,
4.338176,
4.191904
],
[
1.394423,
4.347284,
4.362006
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1640",
"training_set_AlFe_871",
"training_set_AlFe_872",
"training_set_AlFe_873",
"training_set_AlFe_874"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3211/MD_1086375991130169648153211.json
| null |
{"magnetic-moment": [[-0.0445, 0.0, 0.0], [-0.0382, 0.0, 0.0], [-0.0377, 0.0, 0.0], [-0.0333, 0.0, 0.0], [-0.0257, 0.0, 0.0], [-0.0304, 0.0, 0.0], [2.0583, 0.0, 0.0], [2.4231, 0.0, 0.0], [2.602, 0.0, 0.0], [2.206, 0.0, 0.0], [1.9238, 0.0, 0.0], [2.0581, 0.0, 0.0], [2.1528, 0.0, 0.0], [2.1083, 0.0, 0.0], [1.6903, 0.0, 0.0], [1.8903, 0.0, 0.0]], "hash": "10863759911301696481532112895203678995341366342111204464996817794225982118341176211541140889423976379338795251556876423703539705746024142785430143126576160", "id": "MD_1086375991130169648153211"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1016888537150236080469591
|
10168885371502360804695919229524055534327283168759557674925238398928277677461377064950876029416674232840060585222060209276600611732186806739228323145732896
| 2025-04-17T18:26:41
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.694088
|
[
[
0.032349,
-0.015032,
0.012225
],
[
-0.026854,
-0.020103,
0.012543
],
[
-0.0395,
0.0198,
0.011879
],
[
0.034152,
0.026157,
0.012106
],
[
0.001991,
0.097598,
-0.032552
],
[
0.001962,
0.098793,
-0.004394
],
[
-0.010679,
-0.035743,
-0.000943
],
[
0.018384,
-0.007775,
0.000521
],
[
0.024488,
-0.021468,
-0.000836
],
[
-0.030833,
-0.021356,
0.000627
],
[
-0.000678,
0.045203,
-0.045457
],
[
-0.002107,
-0.072363,
0.023369
],
[
0.000074,
-0.035377,
-0.021278
],
[
-0.000658,
0.046943,
-0.027956
],
[
-0.002174,
-0.069121,
0.054051
],
[
0.000082,
-0.036156,
0.006095
]
] |
[
[
0.0026061795845673096,
-0.0005764969904122071,
-3.8073205667887874e-7
],
[
-0.0005764969904122071,
0.0027263848088226956,
0.00008629510517446193
],
[
-3.8073205667887874e-7,
0.00008629510517446193,
0.002018965922985961
]
] | true
| null | null | null | null | null | 0.102903
| 0.053356
| null |
CO_7753645437079724030292374
|
7753645437079724030292374378666721939501531888531354774601047717335038812975277765990224669235268153433970327649025883451444041218790657297980813244336856
|
4477493932899419400898596792976281190766229787033285388344685416234223702868363904772260415326458731538896412189434627392564285016498969905196151816629471
|
[
[
5.838803,
0,
0
],
[
0,
5.838807,
0
],
[
0,
0,
5.821441
]
] |
[
[
-0.087792,
-0.087792,
0
],
[
3.007217,
-0.087792,
0
],
[
3.007217,
3.007219,
0
],
[
-0.087792,
3.007219,
0
],
[
1.459701,
1.459702,
1.580288
],
[
1.459701,
1.459702,
4.241153
],
[
2.960448,
-0.041058,
2.910721
],
[
-0.041059,
2.96045,
2.910721
],
[
-0.041058,
-0.041058,
2.910721
],
[
2.960448,
2.96045,
2.910721
],
[
4.379102,
1.459702,
1.509209
],
[
4.379102,
4.379105,
1.565851
],
[
1.459701,
4.379105,
1.509209
],
[
4.379102,
1.459702,
4.312233
],
[
4.379102,
4.379105,
4.25559
],
[
1.459701,
4.379105,
4.312233
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1345",
"training_set_AlFe_1346",
"training_set_AlFe_1347",
"training_set_AlFe_1348",
"training_set_AlFe_1349",
"training_set_AlFe_1350",
"training_set_AlFe_1351",
"training_set_AlFe_1352",
"training_set_AlFe_1353",
"training_set_AlFe_1354",
"training_set_AlFe_1355",
"training_set_AlFe_1356",
"training_set_AlFe_1357",
"training_set_AlFe_1358",
"verification_set_AlFe_287",
"verification_set_AlFe_288",
"verification_set_AlFe_289",
"verification_set_AlFe_290",
"verification_set_AlFe_291",
"verification_set_AlFe_292",
"verification_set_AlFe_293"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8066/MD_8550657286461923033818066.json
| null |
{"magnetic-moment": [[-0.049, 0.0, 0.0], [-0.039, 0.0, 0.0], [-0.0339, 0.0, 0.0], [-0.0386, 0.0, 0.0], [-0.0202, 0.0, 0.0], [-0.02, 0.0, 0.0], [2.1369, 0.0, 0.0], [2.6487, 0.0, 0.0], [2.4379, 0.0, 0.0], [2.7686, 0.0, 0.0], [1.569, 0.0, 0.0], [1.5699, 0.0, 0.0], [1.754, 0.0, 0.0], [1.302, 0.0, 0.0], [2.3198, 0.0, 0.0], [1.8856, 0.0, 0.0]], "hash": "8550657286461923033818066395338490410232494538197418660322528002403477857553523842987134622022512887625959080801204560887290723895284568563234453899348892", "id": "MD_8550657286461923033818066"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4565831156731650018240347
|
4565831156731650018240347484243841551369986373912785291706404109853637962888296735729833762532252079337640350605515029066836452818943496877422471333257768
| 2025-04-16T17:08:55
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.093319
|
[
[
0.045346,
-0.188629,
-0.354306
],
[
-0.182958,
0.184314,
-0.070148
],
[
0.177756,
0.049451,
0.155372
],
[
-0.168429,
0.079888,
0.153521
],
[
0.023216,
-0.228104,
-0.327505
],
[
0.143603,
0.104805,
0.317215
],
[
-0.279469,
-0.021302,
0.027087
],
[
0.233505,
-0.381421,
0.200867
],
[
-0.139298,
0.154218,
0.08829
],
[
-0.043973,
0.054346,
-0.24747
],
[
-0.04396,
0.079408,
-0.310061
],
[
0.308168,
-0.047571,
-0.186067
],
[
-0.308135,
0.009967,
0.025941
],
[
0.417209,
-0.19792,
0.137306
],
[
0.106136,
0.135665,
0.252585
],
[
-0.288719,
0.212886,
0.137372
]
] |
[
[
-0.03154642212589699,
-0.00026319819832937107,
-0.0002013073938371127
],
[
-0.00026319819832937107,
-0.03159078053125465,
0.00026246794176164274
],
[
-0.0002013073938371127,
0.00026246794176164274,
-0.03141724161151859
]
] | true
| null | null | null | null | null | 0.490259
| 0.333816
| null |
CO_6603591622765192124764280
|
6603591622765192124764280171668640486160814173759171625102364090522542196176977375257801231955580640701232542990788031327861825125535970214740275117345605
|
6734690683521882049268561458548731615127865492565826957357565012604266679151204990457118124807841626958545579981706817014555623132099722411834430098173587
|
[
[
5.777177,
0,
0
],
[
0,
5.777177,
0
],
[
0,
0,
5.777177
]
] |
[
[
-0.014638,
0.016829,
0.015546
],
[
2.901472,
2.862591,
2.868946
],
[
2.868599,
-0.020738,
-0.022091
],
[
2.908404,
2.881483,
-0.015021
],
[
0.000113,
2.914181,
0.027555
],
[
-0.008851,
0.003874,
2.859934
],
[
2.914239,
0.001842,
2.876745
],
[
-0.022619,
2.913199,
2.871373
],
[
1.466479,
1.425923,
1.42315
],
[
4.336522,
1.436264,
1.4566
],
[
4.330803,
4.332247,
1.465323
],
[
1.417373,
4.337273,
1.465959
],
[
1.467345,
1.440712,
4.325604
],
[
4.303997,
1.458275,
4.326701
],
[
4.330861,
4.325546,
4.304459
],
[
1.464861,
4.311565,
4.310063
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_239",
"training_set_AlFe_240",
"training_set_AlFe_241",
"training_set_AlFe_242",
"training_set_AlFe_243",
"training_set_AlFe_1503"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0276/MD_2637488236104645921720276.json
| null |
{"magnetic-moment": [[-0.069584, 0.0, 0.0], [-0.068557, 0.0, 0.0], [2.481775, 0.0, 0.0], [2.479521, 0.0, 0.0], [2.501253, 0.0, 0.0], [2.469907, 0.0, 0.0], [2.451032, 0.0, 0.0], [2.467242, 0.0, 0.0], [2.293647, 0.0, 0.0], [2.248538, 0.0, 0.0], [2.255156, 0.0, 0.0], [2.295457, 0.0, 0.0], [2.333689, 0.0, 0.0], [2.290818, 0.0, 0.0], [2.297807, 0.0, 0.0], [2.33697, 0.0, 0.0]], "hash": "2637488236104645921720276135665184791952119053874643337578553537258406833548182245647163805528431568656621177615104729160395399624445785792041986250758125", "id": "MD_2637488236104645921720276"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4574881414749712665817529
|
4574881414749712665817529952828066645109739549604358551486584339142314106814069846695356068906390192373843885872610171593960659926380400778347364530844478
| 2025-04-17T18:26:41
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.790116
|
[
[
0.889417,
0.312616,
-0.68458
],
[
-0.177767,
-0.488395,
-0.572478
],
[
0.145434,
-0.526508,
0.148879
],
[
-0.459871,
-0.972807,
-0.434715
],
[
-0.229077,
-0.023508,
-0.077896
],
[
-0.42131,
-0.724653,
0.411467
],
[
0.869385,
-0.192398,
0.253442
],
[
0.648163,
0.287595,
0.280686
],
[
0.222984,
0.014978,
0.63893
],
[
0.159324,
0.48289,
0.756578
],
[
-0.71323,
0.357974,
-0.401427
],
[
-0.417168,
0.84668,
0.679427
],
[
-0.453799,
-0.323805,
-0.704858
],
[
-0.385957,
0.810884,
0.649351
],
[
-0.058062,
0.077338,
-0.330305
],
[
0.381535,
0.06112,
-0.612502
]
] |
[
[
0.013172798632813504,
0.0003932462824762747,
0.0011659388707514961
],
[
0.0003932462824762747,
0.011348592760591603,
0.0023430375598200714
],
[
0.0011659388707514961,
0.0023430375598200714,
0.012286666616175355
]
] | true
| null | null | null | null | null | 1.165093
| 0.828142
| null |
CO_8838066399197467170968508
|
8838066399197467170968508084691451920741648906600605395108742386142105904243497654592701057178555301623624481727085010995977492438642523781674123743039783
|
2485935381599921097767127987325481274714127897108546486483570970098352325364613470422055356645479072528870614308602221594270700628438920640752424494760344
|
[
[
5.737261,
0,
0
],
[
0,
5.737261,
0
],
[
0,
0,
5.737261
]
] |
[
[
2.841952,
2.802422,
0.065388
],
[
2.873564,
0.029443,
2.915561
],
[
0.023703,
2.909594,
2.863065
],
[
0.06124,
0.068537,
0.024611
],
[
2.926175,
-0.019806,
0.015441
],
[
0.038782,
2.927954,
-0.047087
],
[
-0.045805,
-0.008666,
2.836674
],
[
2.816536,
2.81688,
2.839084
],
[
1.381418,
1.384458,
1.37241
],
[
4.355269,
1.361968,
1.339134
],
[
4.392045,
4.281488,
1.432651
],
[
1.467706,
4.273456,
1.362714
],
[
1.448544,
1.429266,
4.380456
],
[
4.400594,
1.343437,
4.27294
],
[
4.334156,
4.308052,
4.371621
],
[
1.403506,
4.346147,
4.393824
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_491",
"training_set_AlFe_492",
"training_set_AlFe_493",
"training_set_AlFe_494",
"training_set_AlFe_495",
"training_set_AlFe_1557"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/0458/MD_1389474681202172664500458.json
| null |
{"magnetic-moment": [[-0.055047, 0.0, 0.0], [-0.057077, 0.0, 0.0], [-0.056328, 0.0, 0.0], [2.302859, 0.0, 0.0], [2.372203, 0.0, 0.0], [2.333743, 0.0, 0.0], [2.399692, 0.0, 0.0], [2.431312, 0.0, 0.0], [2.041642, 0.0, 0.0], [2.089667, 0.0, 0.0], [2.146865, 0.0, 0.0], [2.092016, 0.0, 0.0], [2.073305, 0.0, 0.0], [2.120598, 0.0, 0.0], [2.189117, 0.0, 0.0], [2.148086, 0.0, 0.0]], "hash": "1389474681202172664500458460903055701255445276886791555743370319455677269089728193464018822137770715655178229811015693069744964541023246104294959426510736", "id": "MD_1389474681202172664500458"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1054533710579913573061224
|
1054533710579913573061224399494200193053300838895072651130062099587217344959545797156472535420920422318855364726030020695725607272488916103388593936739814
| 2025-04-16T16:20:59
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -50,851.388904
|
[
[
-0.093675,
0.216694,
-0.179088
],
[
0.239913,
-0.023736,
0.105548
],
[
-0.0882,
0.371248,
-0.07488
],
[
-0.163929,
0.014079,
0.007203
],
[
-0.225837,
-0.232539,
-0.140804
],
[
0.304095,
0.019417,
-0.181045
],
[
-0.402686,
-0.026161,
0.116216
],
[
0.19596,
0.173868,
0.173829
],
[
-0.009329,
-0.23815,
0.243165
],
[
0.089034,
-0.424213,
-0.15088
],
[
0.067668,
0.418872,
-0.064327
],
[
0.257714,
0.012492,
0.005285
],
[
0.256772,
-0.140332,
-0.139786
],
[
-0.101036,
-0.375643,
0.200194
],
[
-0.079434,
0.34231,
0.13674
],
[
-0.247028,
-0.108207,
-0.057369
]
] |
[
[
0.03652053665018752,
-0.000057353227357741254,
0.00020147591458351158
],
[
-0.000057353227357741254,
0.03816956208577326,
0.00007559091702357214
],
[
0.00020147591458351158,
0.00007559091702357214,
0.03669018086822903
]
] | true
| null | null | null | null | null | 0.458965
| 0.34103
| null |
CO_2235373529835180179953447
|
2235373529835180179953447803552435148015461024684596781129707293478253343378118449745921684179756104883308227469937860644545198156586061718191539484952320
|
12816771945240500844922358077001309016807018062246557623750833214359812638562414334642575068879839938469952092690771294439796253519484684663305068167420957
|
[
[
5.63259,
0,
0
],
[
0,
5.63259,
0
],
[
0,
0,
5.63259
]
] |
[
[
-0.012273,
-0.020221,
0.022539
],
[
2.805593,
0.004752,
-0.005164
],
[
2.830376,
2.79123,
0.001136
],
[
0.014021,
2.826208,
-0.001398
],
[
0.014718,
0.026716,
2.835558
],
[
2.79444,
0.013428,
2.838712
],
[
2.837586,
2.818998,
2.817027
],
[
-0.002063,
2.813253,
2.8061
],
[
1.42589,
1.448758,
1.404036
],
[
4.200504,
1.448871,
1.436029
],
[
4.19397,
4.185746,
1.434283
],
[
1.411302,
4.210642,
1.434283
],
[
1.4006,
1.446731,
4.227596
],
[
4.223654,
1.450392,
4.201067
],
[
4.220274,
4.187549,
4.199039
],
[
1.452138,
4.218415,
4.218866
]
] |
[
true,
true,
true
] |
AlFe15
|
AlFe15
|
A15B
|
[
"Al",
"Fe"
] |
[
0.0625,
0.9375
] |
[
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_35",
"training_set_AlFe_36",
"training_set_AlFe_37",
"training_set_AlFe_38",
"training_set_AlFe_39",
"training_set_AlFe_1450"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5116/MD_4539531975572898828415116.json
| null |
{"magnetic-moment": [[-0.064029, 0.0, 0.0], [2.243935, 0.0, 0.0], [2.148164, 0.0, 0.0], [2.164199, 0.0, 0.0], [2.23825, 0.0, 0.0], [2.237929, 0.0, 0.0], [2.181262, 0.0, 0.0], [2.142017, 0.0, 0.0], [2.140534, 0.0, 0.0], [2.143775, 0.0, 0.0], [2.176265, 0.0, 0.0], [2.172242, 0.0, 0.0], [2.126361, 0.0, 0.0], [2.133826, 0.0, 0.0], [2.166808, 0.0, 0.0], [2.159787, 0.0, 0.0]], "hash": "4539531975572898828415116318664966941277168337039176620535022095834185111516511690965928869993533212917413358204223176360620660159663718234272648883317585", "id": "MD_4539531975572898828415116"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1016548377284969426574865
|
10165483772849694265748658215029395292661070579097437699422763248082508384757090369265810416586869150298336017511968163269802527296960866738831755268069068
| 2025-04-16T19:57:36
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.69542
|
[
[
-0.117767,
0.220037,
-0.16322
],
[
-0.044905,
-0.046026,
0.136994
],
[
-0.065591,
0.106065,
-0.040556
],
[
0.190974,
-0.180694,
0.086543
],
[
-0.06019,
0.227345,
-0.00056
],
[
-0.117752,
-0.326695,
-0.300798
],
[
0.125494,
0.267169,
-0.20681
],
[
0.141987,
0.047804,
0.092657
],
[
-0.033787,
0.12646,
0.09746
],
[
0.096725,
0.076207,
-0.182954
],
[
-0.342676,
-0.03553,
0.138748
],
[
-0.040691,
-0.11524,
0.216891
],
[
0.002171,
0.02521,
-0.02073
],
[
0.325727,
0.045253,
0.081475
],
[
0.093536,
-0.277963,
0.103957
],
[
-0.153257,
-0.159403,
-0.039097
]
] |
[
[
-0.028990274478482764,
-0.00042483456016236985,
-0.0004304893674304201
],
[
-0.00042483456016236985,
-0.0289903306520649,
-0.000012732678616801848
],
[
-0.0004304893674304201,
-0.000012732678616801848,
-0.03116029740533335
]
] | true
| null | null | null | null | null | 0.459429
| 0.249997
| null |
CO_1179063396818036983162665
|
11790633968180369831626656968876021112257113933866880920512812491814765794623961767498282337360107625995541068216489477252609817894259996640225453388695346
|
11174817496274814116991347743536484572926351428899034693533596609425965253005352742148799595278791303279333635376227082547830277217790530137530179267442046
|
[
[
5.844301,
0,
0
],
[
0,
5.844302,
0
],
[
0,
0,
5.711863
]
] |
[
[
0.008971,
-0.027756,
0.016159
],
[
2.93869,
0.004279,
-0.011022
],
[
0.005563,
2.905495,
-0.00271
],
[
2.898598,
2.94769,
-0.00748
],
[
0.011497,
-0.026863,
2.851762
],
[
2.931443,
0.028681,
2.881863
],
[
2.894215,
2.901637,
2.868783
],
[
-0.011852,
2.91128,
2.842223
],
[
1.483927,
1.454413,
1.466692
],
[
4.350732,
1.471478,
1.501306
],
[
4.394564,
4.359031,
1.472347
],
[
1.497485,
4.374869,
1.463722
],
[
1.458913,
1.468205,
4.240087
],
[
4.339335,
1.48194,
4.227578
],
[
4.359323,
4.388369,
4.214156
],
[
1.493453,
4.382057,
4.227521
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_313",
"training_set_AlFe_314",
"training_set_AlFe_315",
"training_set_AlFe_316",
"training_set_AlFe_317",
"training_set_AlFe_1518"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3736/MD_7980247552921844857683736.json
| null |
{"magnetic-moment": [[-0.058141, 0.0, 0.0], [-0.05798, 0.0, 0.0], [-0.05822, 0.0, 0.0], [2.432248, 0.0, 0.0], [2.447103, 0.0, 0.0], [2.474522, 0.0, 0.0], [2.543144, 0.0, 0.0], [2.511414, 0.0, 0.0], [2.204087, 0.0, 0.0], [2.22247, 0.0, 0.0], [2.213283, 0.0, 0.0], [2.204648, 0.0, 0.0], [2.191727, 0.0, 0.0], [2.210378, 0.0, 0.0], [2.214551, 0.0, 0.0], [2.197428, 0.0, 0.0]], "hash": "7980247552921844857683736055789826869919340563626620048511260887778974432637345325051629596416219017620298039872937916048716772670848818983651100411446338", "id": "MD_7980247552921844857683736"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4564810620335080038677857
|
4564810620335080038677857718395298915808352744896690124756930607014485052198787239719205093153853131615025028708522025536703453692047899318041556044366969
| 2025-04-16T21:23:51
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.491879
|
[
[
0.033596,
0.461912,
-0.071519
],
[
-0.436806,
0.192841,
0.450655
],
[
-0.268945,
0.439415,
0.108833
],
[
0.355869,
-0.501642,
-0.026023
],
[
-0.745883,
0.564278,
0.184344
],
[
0.787156,
0.112919,
-0.166878
],
[
-0.001593,
-0.004027,
0.458748
],
[
0.135359,
0.06325,
0.336675
],
[
0.381237,
-0.241423,
-0.714143
],
[
-0.154522,
-0.594899,
-0.242565
],
[
-0.256329,
0.454609,
-0.477333
],
[
0.139625,
-0.685594,
0.364768
],
[
0.103916,
0.502279,
-0.300992
],
[
0.461351,
-0.733472,
-0.06114
],
[
-0.555062,
-0.199827,
-0.406761
],
[
0.021029,
0.16938,
0.56333
]
] |
[
[
-0.03084907079428031,
-0.0006599272428978887,
-0.00008840473525901046
],
[
-0.0006599272428978887,
-0.029717385325611665,
0.00003667510762369003
],
[
-0.00008840473525901046,
0.00003667510762369003,
-0.028590224951059277
]
] | true
| null | null | null | null | null | 0.953275
| 0.664416
| null |
CO_1264639705371785320926436
|
12646397053717853209264367688002714033595705027090680519585500740767522411799165358082835169848197659058377583806896157665811469555483588200231511027032227
|
12733416141562860819509997130742186726184129729111676670499081951347798841921028249404594476552037937486447743742397961316191890924377096301398646323797036
|
[
[
5.714496,
0,
0
],
[
0,
5.714496,
0
],
[
0,
0,
5.960231
]
] |
[
[
-0.043652,
-0.052894,
0.057896
],
[
0.05164,
-0.041006,
2.914732
],
[
2.863591,
2.797931,
2.994003
],
[
2.838962,
0.056703,
0.026499
],
[
2.917536,
2.814846,
-0.028423
],
[
-0.053425,
2.858219,
0.021338
],
[
2.873534,
0.006712,
2.923255
],
[
0.010055,
2.866563,
2.973082
],
[
1.378108,
1.491198,
1.507402
],
[
4.312616,
1.510913,
1.503766
],
[
4.280843,
4.206497,
1.521707
],
[
1.491541,
4.303415,
1.397197
],
[
1.407537,
1.374908,
4.547477
],
[
4.271071,
1.47834,
4.506411
],
[
4.324616,
4.304958,
4.518272
],
[
1.456054,
4.254728,
4.465941
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_385",
"training_set_AlFe_386",
"training_set_AlFe_387",
"training_set_AlFe_1534"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1177/MD_3740169608458032817291177.json
| null |
{"magnetic-moment": [[-0.065447, 0.0, 0.0], [-0.060301, 0.0, 0.0], [-0.06415, 0.0, 0.0], [2.512216, 0.0, 0.0], [2.519045, 0.0, 0.0], [2.449369, 0.0, 0.0], [2.492608, 0.0, 0.0], [2.410809, 0.0, 0.0], [2.14609, 0.0, 0.0], [2.112262, 0.0, 0.0], [2.12735, 0.0, 0.0], [2.189359, 0.0, 0.0], [2.266379, 0.0, 0.0], [2.211631, 0.0, 0.0], [2.245204, 0.0, 0.0], [2.296659, 0.0, 0.0]], "hash": "3740169608458032817291177228779628205518450646406752037782634611589508775201634127545560324240329544348229165171638742114828916456143961298929972477767927", "id": "MD_3740169608458032817291177"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4563666548006453762204455
|
4563666548006453762204455827321977355233266408408313676367482639191558164845802209033510609721546644457196827362329337298666595320626305504800432281656021
| 2025-04-16T20:37:32
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,210.052481
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.006547124620232131,
0,
0
],
[
0,
0.006547124620232131,
0
],
[
0,
0,
0.006547124620232131
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7332438010667159644567896
|
7332438010667159644567896725186685059205665644472027279100307838779191818013882530937380048224383745736076244172179493271256872019084989709477228295058549
|
816373564677152259026380297220307277769219168314484795527215364118155119660790977914853979261897360929707968366364193121030236053738822592974860252507214
|
[
[
5.69347,
0,
0
],
[
0,
5.69347,
0
],
[
0,
0,
5.69347
]
] |
[
[
0,
0,
0
],
[
2.846735,
0,
0
],
[
0,
2.846735,
0
],
[
2.846735,
0,
2.846735
],
[
2.846735,
2.846735,
2.846735
],
[
0,
2.846735,
2.846735
],
[
0,
0,
2.846735
],
[
2.846735,
2.846735,
0
],
[
1.423368,
1.423368,
1.423368
],
[
4.270103,
1.423368,
1.423368
],
[
4.270103,
4.270103,
1.423368
],
[
1.423368,
4.270103,
1.423368
],
[
1.423368,
1.423368,
4.270103
],
[
4.270103,
1.423368,
4.270103
],
[
4.270103,
4.270103,
4.270103
],
[
1.423368,
4.270103,
4.270103
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1811"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8133/MD_6116174259210233853568133.json
| null |
{"magnetic-moment": [[-0.026692, 0.0, 0.0], [-0.026692, 0.0, 0.0], [-0.026692, 0.0, 0.0], [-0.026692, 0.0, 0.0], [-0.026692, 0.0, 0.0], [-0.026692, 0.0, 0.0], [2.249667, 0.0, 0.0], [2.249667, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0], [0.801878, 0.0, 0.0]], "hash": "6116174259210233853568133348653096601018644559892278596207515006179398550771437610830209209593756583410249245221331677107941200639438590440231447052406949", "id": "MD_6116174259210233853568133"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4560280626595615962863162
|
4560280626595615962863162964689195541803154488671594260223526061549718093383319508072196391143437073000012166822897355896117709106991039813317052356152817
| 2025-04-17T18:16:17
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.292691
|
[
[
0.631241,
-0.273601,
-0.387934
],
[
0.827249,
0.632862,
-0.744425
],
[
1.008512,
-0.123471,
-0.145917
],
[
0.26996,
-1.049209,
0.606687
],
[
-0.51889,
0.274329,
-0.129594
],
[
0.773834,
1.045749,
-0.719417
],
[
-0.081601,
-0.307975,
-0.903993
],
[
-0.398657,
0.48345,
0.162265
],
[
0.614493,
-1.030394,
-0.473659
],
[
-0.95694,
0.065252,
1.005603
],
[
0.073935,
0.147058,
0.059664
],
[
-0.501783,
0.706182,
-0.439373
],
[
-0.990014,
-0.174958,
0.352998
],
[
-0.20153,
-0.22654,
-0.2535
],
[
-0.556102,
-0.60885,
0.954793
],
[
0.006293,
0.440118,
1.0558
]
] |
[
[
0.04334487165673663,
0.0003700715590918701,
-0.0024252132689714504
],
[
0.0003700715590918701,
0.044884339882635745,
-0.0018267087173813791
],
[
-0.0024252132689714504,
-0.0018267087173813791,
0.03915525241447837
]
] | true
| null | null | null | null | null | 1.486597
| 0.982739
| null |
CO_6366731040824511607882237
|
6366731040824511607882237274106021116696406211244595832962214185437668793662322054622626826625243306872662441371223432522451904227196725949316677407070067
|
704508132683592800392645298466436085465378131307920094233054277961628326353889174264108946300312232264880309602788165851655507092098684688450055023345019
|
[
[
5.601337,
0,
0
],
[
0,
5.601337,
0
],
[
0,
0,
5.842206
]
] |
[
[
0.010729,
-0.039135,
0.037373
],
[
-0.059789,
-0.050466,
2.975377
],
[
2.797644,
2.766276,
2.936001
],
[
2.761515,
0.083925,
-0.044246
],
[
2.852257,
2.802965,
0.006946
],
[
-0.02681,
2.743983,
0.061735
],
[
2.826155,
0.046637,
3.00377
],
[
0.010313,
2.752217,
2.919818
],
[
1.352107,
1.475168,
1.498584
],
[
4.264466,
1.383922,
1.371575
],
[
4.150871,
4.181286,
1.44063
],
[
1.487379,
4.135131,
1.489646
],
[
1.47612,
1.434278,
4.39626
],
[
4.243013,
1.447218,
4.448723
],
[
4.231642,
4.208957,
4.352385
],
[
1.401287,
4.13037,
4.332931
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_401",
"training_set_AlFe_402",
"training_set_AlFe_403",
"training_set_AlFe_404",
"training_set_AlFe_405",
"training_set_AlFe_1539"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1557/MD_6813957363938680224651557.json
| null |
{"magnetic-moment": [[-0.062714, 0.0, 0.0], [-0.054662, 0.0, 0.0], [-0.059435, 0.0, 0.0], [2.416396, 0.0, 0.0], [2.416093, 0.0, 0.0], [2.290685, 0.0, 0.0], [2.355993, 0.0, 0.0], [2.260109, 0.0, 0.0], [1.969445, 0.0, 0.0], [1.90458, 0.0, 0.0], [2.023795, 0.0, 0.0], [2.088011, 0.0, 0.0], [1.937865, 0.0, 0.0], [1.900576, 0.0, 0.0], [1.959439, 0.0, 0.0], [2.039896, 0.0, 0.0]], "hash": "6813957363938680224651557987935529645123122352806470396068329079895827298680966680619002826194334301364011987643593921913565702183368331718618540344779518", "id": "MD_6813957363938680224651557"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1057853264709798366833512
|
10578532647097983668335122821598132868122739650053232802656735736230321964331379011061275556555879568775504135409301313089764591974249347193552953140122603
| 2025-04-16T18:31:36
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.821409
|
[
[
0.123255,
0.125975,
0.285169
],
[
0.101543,
0.200097,
0.163611
],
[
0.239056,
-0.052298,
0.110884
],
[
0.035668,
-0.077453,
0.025424
],
[
-0.253584,
0.202907,
0.044784
],
[
0.421037,
0.068985,
0.083679
],
[
-0.08934,
-0.239993,
0.239064
],
[
-0.029061,
0.08848,
-0.068927
],
[
-0.179787,
-0.005096,
-0.413982
],
[
-0.122029,
-0.220314,
0.069656
],
[
0.034119,
-0.195332,
-0.287588
],
[
0.046024,
0.089154,
-0.070516
],
[
0.034736,
-0.11969,
0.078553
],
[
-0.072304,
0.142123,
-0.291199
],
[
-0.312431,
0.013091,
-0.027822
],
[
0.023098,
-0.020634,
0.059209
]
] |
[
[
-0.03263707591357209,
0.0002860483632392297,
0.0001783136742173588
],
[
0.0002860483632392297,
-0.03212768138777225,
0.000011559274901135793
],
[
0.0001783136742173588,
0.000011559274901135793,
-0.03010579443851538
]
] | true
| null | null | null | null | null | 0.451365
| 0.265256
| null |
CO_8893472430117312783575632
|
8893472430117312783575632255086587619190731806204249517672722444184728149609793345559589428371808404806446250989130894810920209846866501927099657091990322
|
5717228623521310288631759252041449950246359077268290693139211443724663138034959374058314635563605322741610033322506320341782420827270085202695239772651266
|
[
[
5.714496,
0,
0
],
[
0,
5.714496,
0
],
[
0,
0,
5.960231
]
] |
[
[
0.003498,
-0.026548,
-0.02416
],
[
-0.004995,
-0.026866,
2.952818
],
[
2.850505,
2.857476,
2.976897
],
[
2.850048,
-0.000789,
-0.006418
],
[
2.879306,
2.838104,
-0.014188
],
[
-0.027764,
2.851705,
-0.009586
],
[
2.873934,
0.027428,
2.951864
],
[
0.003523,
2.843705,
2.985837
],
[
1.455596,
1.440053,
1.488627
],
[
4.295929,
1.466625,
1.440886
],
[
4.258957,
4.285643,
1.481356
],
[
1.44451,
4.247699,
1.449111
],
[
1.436167,
1.449082,
4.484418
],
[
4.2809,
1.417252,
4.522683
],
[
4.297587,
4.262728,
4.486981
],
[
1.451825,
4.265871,
4.489305
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_378",
"training_set_AlFe_379",
"training_set_AlFe_1532"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6256/MD_8536150651778660196666256.json
| null |
{"magnetic-moment": [[-0.067017, 0.0, 0.0], [-0.061235, 0.0, 0.0], [-0.065338, 0.0, 0.0], [2.498343, 0.0, 0.0], [2.522394, 0.0, 0.0], [2.478083, 0.0, 0.0], [2.467946, 0.0, 0.0], [2.453398, 0.0, 0.0], [2.219846, 0.0, 0.0], [2.20247, 0.0, 0.0], [2.190771, 0.0, 0.0], [2.219532, 0.0, 0.0], [2.221522, 0.0, 0.0], [2.19963, 0.0, 0.0], [2.1882, 0.0, 0.0], [2.215525, 0.0, 0.0]], "hash": "8536150651778660196666256653407242718847948211683773038181771095109942342049627530834089110044612025364005891787482683022209551733697568361933155733928284", "id": "MD_8536150651778660196666256"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1057891099592654906345163
|
10578910995926549063451630165783066390673805124553690338009366709164522062875854163557526417753814026571616517287420994397118103542769797748208124525583536
| 2025-04-17T18:16:17
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,194.360176
|
[
[
0.045157,
-0.219257,
0.219288
],
[
1.089902,
-0.896574,
-0.911719
],
[
-0.563396,
-0.814398,
-0.054908
],
[
0.143986,
0.544433,
0.536166
],
[
1.084715,
0.217633,
-0.598376
],
[
-0.053998,
0.357192,
0.339943
],
[
0.194928,
0.910113,
-0.290999
],
[
0.334376,
0.580243,
0.234535
],
[
-0.275996,
-0.706729,
0.607434
],
[
-0.986653,
-0.14409,
-0.736848
],
[
-0.216682,
0.203853,
-0.345134
],
[
-0.506575,
-0.578168,
0.226568
],
[
0.873727,
0.680237,
-0.108335
],
[
-1.286175,
0.973496,
0.055853
],
[
0.350131,
-0.765232,
1.008991
],
[
-0.227448,
-0.342752,
-0.182459
]
] |
[
[
0.00804806401029716,
0.0011599407804815224,
-0.00030403639254002527
],
[
0.0011599407804815224,
0.009579880146007932,
0.00033993755303210574
],
[
-0.00030403639254002527,
0.00033993755303210574,
0.008615829129442257
]
] | true
| null | null | null | null | null | 1.680168
| 0.947548
| null |
CO_1268385068739202570751961
|
12683850687392025707519612172297596678001077632439130301079276784621144101521994931609440541570560920369672466531311827302433800877848367392602575680862783
|
5970313221603754244034017417549113713792107857645333669719698683294657959715960753094079561913995339218677249152935989510202073244262133591317154154652793
|
[
[
5.657917,
0,
0
],
[
0,
5.657917,
0
],
[
0,
0,
5.901219
]
] |
[
[
-0.038722,
-0.010751,
0.061727
],
[
-0.084869,
0.084286,
3.009326
],
[
2.854136,
2.870261,
3.035882
],
[
2.833541,
-0.042433,
-0.010522
],
[
2.746805,
2.809269,
0.047466
],
[
-0.023765,
2.823414,
-0.029274
],
[
2.789806,
-0.050247,
2.983066
],
[
-0.003907,
2.793936,
2.967074
],
[
1.457989,
1.499744,
1.424731
],
[
4.286551,
1.479602,
1.52753
],
[
4.256903,
4.188952,
1.512246
],
[
1.458554,
4.298602,
1.463502
],
[
1.348621,
1.357051,
4.491771
],
[
4.300469,
1.358862,
4.502276
],
[
4.195685,
4.304543,
4.391274
],
[
1.4095,
4.273028,
4.485457
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_370",
"training_set_AlFe_371",
"training_set_AlFe_372",
"training_set_AlFe_1530"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1397/MD_1101419938403384438971397.json
| null |
{"magnetic-moment": [[-0.064558, 0.0, 0.0], [-0.057788, 0.0, 0.0], [-0.06265, 0.0, 0.0], [2.420946, 0.0, 0.0], [2.508069, 0.0, 0.0], [2.432277, 0.0, 0.0], [2.383769, 0.0, 0.0], [2.394679, 0.0, 0.0], [2.136861, 0.0, 0.0], [2.087163, 0.0, 0.0], [2.139145, 0.0, 0.0], [2.145953, 0.0, 0.0], [2.087514, 0.0, 0.0], [2.009499, 0.0, 0.0], [2.037651, 0.0, 0.0], [2.10238, 0.0, 0.0]], "hash": "11014199384033844389713974078733952824203523966871729011216874896743877486014693006370529059347672891245064038745906844566038148194256253353119451505420148", "id": "MD_1101419938403384438971397"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1057501981715535124590724
|
10575019817155351245907241685553737227645901301184371614188964064201431174221634356737250463820324428735513976663284934830858662552598812906815299203751573
| 2025-04-16T20:42:25
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -40,864.957088
|
[
[
0.101135,
-0.601393,
-0.051392
],
[
-0.100655,
0.602092,
-0.051644
],
[
0.099429,
-0.598354,
0.052047
],
[
-0.096413,
0.57818,
0.050349
],
[
-0.039894,
-0.24753,
-0.028899
],
[
0.038285,
0.227071,
-0.028564
],
[
-0.041175,
-0.253692,
0.029444
],
[
0.040371,
0.26264,
0.029275
],
[
-0.000809,
0.008509,
0.068251
],
[
0.001058,
0.006661,
0.051587
],
[
0.007204,
0.001717,
0.080331
],
[
-0.005419,
0.000431,
0.079232
],
[
-0.002314,
0.00514,
-0.043157
],
[
0.001081,
0.00852,
-0.075063
],
[
0.004806,
-0.000532,
-0.071308
],
[
-0.006691,
0.00054,
-0.090491
]
] |
[
[
0.00698392415338882,
-0.0011831966434845632,
-0.00035220835997359223
],
[
-0.0011831966434845632,
-0.00023467450162408462,
0.00007572198871521569
],
[
-0.00035220835997359223,
0.00007572198871521569,
0.010027795806917818
]
] | true
| null | null | null | null | null | 0.612628
| 0.249648
| null |
CO_6170482330471992842014181
|
617048233047199284201418128826995282172536118146678632249114699017787127908287675708665899637497409038286825165228769067339771978454890947297339000907544
|
1628613524670797091505084168193631612437753802353483037259664485845066088605409858982662556314204436555973431431344925490443742162068251909826183851359557
|
[
[
5.185683,
0,
0
],
[
0,
5.185684,
0
],
[
0,
0,
7.197013
]
] |
[
[
-0.000253,
-0.000249,
0
],
[
2.593101,
2.593101,
0
],
[
-0.000253,
-0.000249,
3.598507
],
[
2.593101,
2.593101,
3.598507
],
[
2.592531,
0.000335,
0
],
[
0.000319,
2.592531,
0
],
[
2.592531,
0.000335,
3.598507
],
[
0.000319,
2.592531,
3.598507
],
[
1.296421,
1.296421,
1.799253
],
[
3.889263,
1.296421,
1.799253
],
[
3.889314,
3.889211,
1.799253
],
[
1.296421,
3.889263,
1.799253
],
[
1.296421,
1.296421,
5.39776
],
[
3.889263,
1.296421,
5.39776
],
[
3.889314,
3.889211,
5.39776
],
[
1.296421,
3.889263,
5.39776
]
] |
[
true,
true,
true
] |
Al4Fe12
|
AlFe3
|
A3B
|
[
"Al",
"Fe"
] |
[
0.25,
0.75
] |
[
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1289",
"training_set_AlFe_1290",
"training_set_AlFe_1291",
"training_set_AlFe_1292",
"training_set_AlFe_1293",
"training_set_AlFe_1294",
"training_set_AlFe_1295",
"training_set_AlFe_1296",
"training_set_AlFe_1297",
"training_set_AlFe_1298",
"training_set_AlFe_1299",
"training_set_AlFe_1300",
"training_set_AlFe_1301",
"training_set_AlFe_1302",
"verification_set_AlFe_259",
"verification_set_AlFe_260",
"verification_set_AlFe_261",
"verification_set_AlFe_262",
"verification_set_AlFe_263",
"verification_set_AlFe_264",
"verification_set_AlFe_265"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5322/MD_3053168419315576686955322.json
| null |
{"magnetic-moment": [[-0.0518, 0.0, 0.0], [-0.0497, 0.0, 0.0], [-0.0612, 0.0, 0.0], [-0.0549, 0.0, 0.0], [2.0316, 0.0, 0.0], [1.9133, 0.0, 0.0], [1.5249, 0.0, 0.0], [1.5305, 0.0, 0.0], [1.5456, 0.0, 0.0], [1.6388, 0.0, 0.0], [2.5882, 0.0, 0.0], [2.7758, 0.0, 0.0], [2.8052, 0.0, 0.0], [1.8495, 0.0, 0.0], [2.253, 0.0, 0.0], [1.833, 0.0, 0.0]], "hash": "3053168419315576686955322161713937478789983817184605082001703546025119686361035973288279259345569666162648736942219421329988033013179414321686424264692362", "id": "MD_3053168419315576686955322"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1017772682751557610682138
|
1017772682751557610682138140560675306802674594291223587908657883519344650088389067608574545668208595665316796358332015210167791205086043979226224461693148
| 2025-04-16T20:19:31
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.691407
|
[
[
-0.460932,
-0.410083,
0.327247
],
[
-0.210901,
-0.640742,
-0.234579
],
[
-0.335767,
-0.248231,
-0.683858
],
[
0.201222,
0.265508,
-0.125362
],
[
-0.537071,
-0.298824,
-0.465872
],
[
-0.083157,
0.580118,
-0.454993
],
[
0.891093,
0.911213,
0.67558
],
[
1.062197,
-0.527074,
-0.396292
],
[
-0.461226,
0.458077,
0.429634
],
[
-0.078271,
-0.398496,
-0.390922
],
[
0.224395,
-0.298059,
-0.383186
],
[
-0.581981,
-0.058836,
-0.528065
],
[
-0.070774,
-0.23689,
0.457191
],
[
0.087606,
-0.289999,
0.429109
],
[
0.959292,
0.682546,
0.395083
],
[
-0.605726,
0.50977,
0.949283
]
] |
[
[
0.04098503819585881,
-0.00027034472627850744,
-0.001146371739641852
],
[
-0.00027034472627850744,
0.043361854803068166,
0.0017074147534583725
],
[
-0.001146371739641852,
0.0017074147534583725,
0.04437968266226245
]
] | true
| null | null | null | null | null | 1.442485
| 0.810273
| null |
CO_1197916227107702518410882
|
11979162271077025184108828755021649484335979549522869666511538280361569839522446519246187441657377357131727533437660142648022186500044489130561836349323657
|
7996040125090971007561850085450260082523532670148650716115222008239455038041962018585728451062081873801348510149030411714798605995320076544962141789925401
|
[
[
5.656908,
0.007055,
0.007071
],
[
0.007085,
5.656908,
0.007069
],
[
0.007069,
0.007071,
5.656921
]
] |
[
[
0.0256,
0.014917,
-0.101185
],
[
1.467173,
1.503212,
1.486552
],
[
2.906911,
0.044444,
0.050058
],
[
2.858386,
2.835941,
0.025935
],
[
0.050015,
2.899137,
0.024993
],
[
-0.003226,
-0.069902,
2.899298
],
[
2.785697,
-0.063703,
2.797738
],
[
2.791138,
2.901409,
2.871083
],
[
0.029883,
2.842649,
2.828869
],
[
4.282714,
1.492639,
1.491411
],
[
4.261735,
4.284425,
1.464888
],
[
1.479855,
4.265832,
1.445722
],
[
1.467277,
1.462355,
4.193725
],
[
4.234288,
1.474611,
4.181412
],
[
4.165161,
4.182881,
4.232167
],
[
1.488418,
4.205976,
4.196271
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_85",
"training_set_AlFe_86",
"training_set_AlFe_1466"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9333/MD_2706079962797714844809333.json
| null |
{"magnetic-moment": [[-0.05979, 0.0, 0.0], [-0.055579, 0.0, 0.0], [2.226088, 0.0, 0.0], [2.172525, 0.0, 0.0], [2.205847, 0.0, 0.0], [2.154661, 0.0, 0.0], [2.091595, 0.0, 0.0], [2.016297, 0.0, 0.0], [2.085645, 0.0, 0.0], [2.219195, 0.0, 0.0], [2.191195, 0.0, 0.0], [2.065918, 0.0, 0.0], [2.146814, 0.0, 0.0], [2.257906, 0.0, 0.0], [2.24028, 0.0, 0.0], [2.049989, 0.0, 0.0]], "hash": "2706079962797714844809333933214044645271419755270221527518205932499828640914960429887572659650661441906890875487826478180054714149488872421363740774010521", "id": "MD_2706079962797714844809333"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1056255593048960495125017
|
10562555930489604951250173166762429698785752770710000248548395425604235531531826139790547324690681211290391654941773996270420888924601202178048783912521640
| 2025-04-16T19:05:56
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -915.068599
|
[
[
0.096079,
0.104178,
0.021606
],
[
0.100901,
0.0084,
-0.118634
],
[
-0.107592,
-0.002195,
0.111578
],
[
0.028807,
0.152007,
0.030159
],
[
0.00462,
0.007134,
0.041537
],
[
0.240435,
-0.057873,
0.122849
],
[
0.087196,
0.087289,
-0.032614
],
[
0.053199,
0.141082,
0.025497
],
[
-0.158511,
0.013936,
-0.142212
],
[
-0.127709,
-0.104821,
0.031035
],
[
-0.119114,
-0.067088,
0.061326
],
[
-0.08061,
-0.097595,
-0.126924
],
[
0.023539,
-0.109766,
0.063022
],
[
0.032338,
-0.08434,
-0.002829
],
[
-0.034608,
0.066036,
-0.015903
],
[
-0.038972,
-0.056386,
-0.069493
]
] |
[
[
0.0006587475976730967,
0.00007504166422049442,
0.000053920397338505474
],
[
0.00007504166422049442,
0.0005544707047069651,
0.0002387502070832864
],
[
0.000053920397338505474,
0.0002387502070832864,
0.0010365586280810621
]
] | true
| null | null | null | null | null | 0.276134
| 0.144662
| null |
CO_6903309458632866593385642
|
690330945863286659338564248209765266827796593248856979290268621825690380566639277649752116236091977482198099452055424915804678711095360676889119911957173
|
9898679578254013763950341472119888475394217541183372454174403947180839030189487405275195529022087022144717677701890120038059382184768529431385779988575615
|
[
[
6.46367,
0,
0
],
[
0,
6.46367,
0
],
[
0,
0,
6.46367
]
] |
[
[
-0.023443,
-0.01621,
-0.014047
],
[
3.217421,
0.025883,
0.012735
],
[
3.246766,
3.232223,
-0.019142
],
[
0.02047,
3.209536,
0.017242
],
[
-0.015932,
-0.005674,
3.233904
],
[
3.199711,
0.028467,
3.229638
],
[
3.214125,
3.224854,
3.238622
],
[
-0.003529,
3.227246,
3.204559
],
[
1.643841,
1.611328,
1.64313
],
[
4.873284,
1.639575,
1.60745
],
[
4.856608,
4.866756,
1.601374
],
[
1.642936,
4.879554,
1.640867
],
[
1.586185,
1.644681,
4.834308
],
[
4.84827,
1.643259,
4.841354
],
[
4.847753,
4.825389,
4.843681
],
[
1.621993,
4.86333,
4.869794
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1074",
"training_set_Al_1075",
"training_set_Al_1076",
"training_set_Al_1077",
"training_set_Al_1078",
"training_set_Al_1682"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3291/MD_1756310105804513563993291.json
| null |
{"magnetic-moment": [[-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], "hash": "1756310105804513563993291820969871412014791049715808549619185694956090371143192417057753409113126115563920409089712001732497697145612358260152526040267006", "id": "MD_1756310105804513563993291"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4615271549783605380552567
|
4615271549783605380552567881266724682244701417557000650282630907225360810549430316984424093215684234945201807359489279289443052615472102924544414392465328
| 2025-04-16T20:04:36
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.309863
|
[
[
-0.370475,
-0.04951,
0.680406
],
[
0.53452,
0.492134,
-0.251569
],
[
-0.143274,
-0.452193,
-0.703086
],
[
-0.401719,
0.451706,
0.043953
],
[
-0.419645,
0.254288,
-0.177718
],
[
0.436009,
0.013979,
0.154058
],
[
0.10756,
-0.301926,
0.405759
],
[
0.708643,
0.093573,
-0.354445
],
[
0.36232,
0.333789,
-0.060869
],
[
0.039678,
0.493135,
0.613531
],
[
0.183128,
-0.453202,
-0.239951
],
[
0.14085,
0.158211,
-0.551934
],
[
-0.292009,
0.171399,
0.453398
],
[
-0.479462,
-0.364682,
0.28064
],
[
-0.712105,
-0.52639,
0.328696
],
[
0.305981,
-0.31431,
-0.620868
]
] |
[
[
-0.021102742082903324,
0.0013928364520047302,
0.0015322530413495845
],
[
0.0013928364520047302,
-0.021724446323914303,
0.0010052949088695127
],
[
0.0015322530413495845,
0.0010052949088695127,
-0.021326456494502356
]
] | true
| null | null | null | null | null | 0.944575
| 0.665894
| null |
CO_1526044597547591084728382
|
1526044597547591084728382265627607306896368398235117034738016695286954671759733525763332271553838015151813113115786914139982496476418882553083106323081512
|
11397170117040810452503237941752436905142289794842448702491585377275240614990260187900094636635807060559335962174046833601036480816285661516524361290111855
|
[
[
5.897192,
0,
0
],
[
0,
5.897196,
0
],
[
0,
0,
5.879656
]
] |
[
[
-0.057446,
-0.066627,
-0.068151
],
[
2.999194,
-0.143314,
0.016493
],
[
3.081047,
3.084528,
0.06654
],
[
-0.036453,
2.967292,
0.005826
],
[
1.49712,
1.417391,
1.607204
],
[
1.451889,
1.472235,
4.24864
],
[
2.977492,
-0.039405,
2.90408
],
[
-0.107217,
2.959213,
2.985337
],
[
-0.058419,
-0.07802,
2.933302
],
[
2.965462,
2.951075,
2.873153
],
[
4.387393,
1.497829,
1.536472
],
[
4.447072,
4.414228,
1.632487
],
[
1.479841,
4.385096,
1.471619
],
[
4.441116,
1.515756,
4.337481
],
[
4.487822,
4.479038,
4.278097
],
[
1.451476,
4.429737,
4.419502
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1630",
"training_set_AlFe_825",
"training_set_AlFe_826",
"training_set_AlFe_827",
"training_set_AlFe_828"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2318/MD_6539105306120043813562318.json
| null |
{"magnetic-moment": [[-0.0376, 0.0, 0.0], [-0.0431, 0.0, 0.0], [-0.0427, 0.0, 0.0], [-0.0377, 0.0, 0.0], [-0.0295, 0.0, 0.0], [-0.0289, 0.0, 0.0], [2.1856, 0.0, 0.0], [2.2135, 0.0, 0.0], [2.1364, 0.0, 0.0], [2.3406, 0.0, 0.0], [2.1395, 0.0, 0.0], [2.0753, 0.0, 0.0], [1.897, 0.0, 0.0], [2.0971, 0.0, 0.0], [1.9661, 0.0, 0.0], [2.05, 0.0, 0.0]], "hash": "6539105306120043813562318691384656079909378371924674000222027150361023412695061253921844767208684190291274115476562685532793710339594335615985761657124378", "id": "MD_6539105306120043813562318"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4619278652681020764283944
|
4619278652681020764283944507346539165795404674815804822065999286355861704767791279793013817217486602263837915232494980081221775702303897152060574810974009
| 2025-04-16T20:33:11
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,552.850144
|
[
[
-0.773213,
-0.398877,
-0.006181
],
[
0.440651,
0.220352,
-0.883989
],
[
-0.567653,
-1.155983,
-0.351163
],
[
0.521682,
-0.365512,
0.429799
],
[
-0.192339,
-0.921063,
0.466054
],
[
0.128313,
-0.595219,
0.861563
],
[
0.145759,
0.131782,
-0.480161
],
[
0.123175,
0.77521,
-0.845538
],
[
0.933306,
0.730407,
-0.658169
],
[
-0.266225,
0.473133,
-0.521661
],
[
0.921451,
-0.041785,
0.728544
],
[
-0.911049,
0.123285,
0.350705
],
[
0.034739,
0.277612,
0.414456
],
[
-0.532837,
-0.827973,
0.993609
],
[
-0.560245,
1.152826,
-0.292209
],
[
0.554487,
0.421805,
-0.20566
]
] |
[
[
0.05052985354359753,
0.0007961356965520389,
-0.001193582514670033
],
[
0.0007961356965520389,
0.049646505240029525,
-0.0017655668939842266
],
[
-0.001193582514670033,
-0.0017655668939842266,
0.04962673838062785
]
] | true
| null | null | null | null | null | 1.398826
| 0.998172
| null |
CO_9016685603949028903175768
|
901668560394902890317576882254819293454078024515870105009228961650906679753678707383969017441268022584006637727308839210428644771623702810961856369395939
|
10889391026052378310189323598750895085244311147271158362183096546973052007984039214347121395489252170880987632760163380470870900605301140134909081376259066
|
[
[
5.692665,
0,
0
],
[
0,
5.692665,
0
],
[
0,
0,
5.692665
]
] |
[
[
0.064526,
0.050827,
0.006462
],
[
2.80785,
0.034217,
0.059705
],
[
2.890337,
2.891248,
0.040094
],
[
-0.034415,
2.842746,
0.021638
],
[
0.023617,
0.016646,
2.813201
],
[
2.823334,
0.033484,
2.805744
],
[
2.819577,
2.847813,
2.904626
],
[
0.008752,
2.804093,
2.89768
],
[
1.355765,
1.410073,
1.48163
],
[
4.291416,
1.392027,
1.483338
],
[
4.205513,
4.293693,
1.383944
],
[
1.48459,
4.233066,
1.411098
],
[
1.436829,
1.402957,
4.260561
],
[
4.296596,
1.467341,
4.202098
],
[
4.335705,
4.208417,
4.301264
],
[
1.369541,
4.237278,
4.310942
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1648",
"training_set_AlFe_910",
"training_set_AlFe_911",
"training_set_AlFe_912",
"training_set_AlFe_913",
"training_set_AlFe_914"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/9978/MD_1583108972479471868169978.json
| null |
{"magnetic-moment": [[-0.0161, 0.0, 0.0], [-0.0157, 0.0, 0.0], [-0.0161, 0.0, 0.0], [-0.0159, 0.0, 0.0], [-0.0151, 0.0, 0.0], [-0.0157, 0.0, 0.0], [-0.0175, 0.0, 0.0], [-0.0162, 0.0, 0.0], [0.5043, 0.0, 0.0], [0.6637, 0.0, 0.0], [0.7878, 0.0, 0.0], [0.763, 0.0, 0.0], [0.5096, 0.0, 0.0], [0.8771, 0.0, 0.0], [0.8113, 0.0, 0.0], [0.9014, 0.0, 0.0]], "hash": "1583108972479471868169978091465850621930474914039509946318480604175792935810418122702108030717285455774841721362038609622495524387250201552065926070827672", "id": "MD_1583108972479471868169978"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4621513230309110859554402
|
4621513230309110859554402519953252567698713091324066994340500972690503099809295733184335407901608394624282942288818514354582759501133024116456621765686696
| 2025-04-16T21:13:40
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,208.73545
|
[
[
-0.000703,
0.00971,
0.000018
],
[
0.000097,
0.008744,
0.000041
],
[
-0.000423,
-0.008863,
0.000036
],
[
-0.000887,
-0.00913,
0.00002
],
[
-0.012482,
0.003178,
0.005555
],
[
-0.012526,
0.003193,
-0.016021
],
[
0.007719,
-0.001309,
0.000779
],
[
-0.002596,
-0.000596,
0.00085
],
[
-0.001911,
0.000178,
0.000855
],
[
0.006696,
-0.0008,
0.00077
],
[
0.004917,
0.001416,
0.011925
],
[
0.009267,
-0.002334,
0.029101
],
[
-0.005593,
-0.001236,
-0.001493
],
[
0.004947,
0.001419,
-0.007257
],
[
0.009168,
-0.002301,
-0.00269
],
[
-0.005691,
-0.00127,
-0.022486
]
] |
[
[
-0.0020006970257745007,
-0.000035944851055961686,
-0.000003208135690703995
],
[
-0.000035944851055961686,
-0.002017012330629559,
1.3731320076943167e-7
],
[
-0.000003208135690703995,
1.3731320076943167e-7,
-0.0012338027994772246
]
] | true
| null | null | null | null | null | 0.03063
| 0.011386
| null |
CO_7753645437079724030292374
|
7753645437079724030292374378666721939501531888531354774601047717335038812975277765990224669235268153433970327649025883451444041218790657297980813244336856
|
4477493932899419400898596792976281190766229787033285388344685416234223702868363904772260415326458731538896412189434627392564285016498969905196151816629471
|
[
[
5.838803,
0,
0
],
[
0,
5.838807,
0
],
[
0,
0,
5.821441
]
] |
[
[
-0.087792,
-0.087792,
0
],
[
3.007217,
-0.087792,
0
],
[
3.007217,
3.007219,
0
],
[
-0.087792,
3.007219,
0
],
[
1.459701,
1.459702,
1.580288
],
[
1.459701,
1.459702,
4.241153
],
[
2.960448,
-0.041058,
2.910721
],
[
-0.041059,
2.96045,
2.910721
],
[
-0.041058,
-0.041058,
2.910721
],
[
2.960448,
2.96045,
2.910721
],
[
4.379102,
1.459702,
1.509209
],
[
4.379102,
4.379105,
1.565851
],
[
1.459701,
4.379105,
1.509209
],
[
4.379102,
1.459702,
4.312233
],
[
4.379102,
4.379105,
4.25559
],
[
1.459701,
4.379105,
4.312233
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1345",
"training_set_AlFe_1346",
"training_set_AlFe_1347",
"training_set_AlFe_1348",
"training_set_AlFe_1349",
"training_set_AlFe_1350",
"training_set_AlFe_1351",
"training_set_AlFe_1352",
"training_set_AlFe_1353",
"training_set_AlFe_1354",
"training_set_AlFe_1355",
"training_set_AlFe_1356",
"training_set_AlFe_1357",
"training_set_AlFe_1358",
"verification_set_AlFe_287",
"verification_set_AlFe_288",
"verification_set_AlFe_289",
"verification_set_AlFe_290",
"verification_set_AlFe_291",
"verification_set_AlFe_292",
"verification_set_AlFe_293"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/8066/MD_8550657286461923033818066.json
| null |
{"magnetic-moment": [[-0.049, 0.0, 0.0], [-0.039, 0.0, 0.0], [-0.0339, 0.0, 0.0], [-0.0386, 0.0, 0.0], [-0.0202, 0.0, 0.0], [-0.02, 0.0, 0.0], [2.1369, 0.0, 0.0], [2.6487, 0.0, 0.0], [2.4379, 0.0, 0.0], [2.7686, 0.0, 0.0], [1.569, 0.0, 0.0], [1.5699, 0.0, 0.0], [1.754, 0.0, 0.0], [1.302, 0.0, 0.0], [2.3198, 0.0, 0.0], [1.8856, 0.0, 0.0]], "hash": "8550657286461923033818066395338490410232494538197418660322528002403477857553523842987134622022512887625959080801204560887290723895284568563234453899348892", "id": "MD_8550657286461923033818066"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4594825315026499474153779
|
4594825315026499474153779446683594141893121925722970559203959379408807932514659559272253671491694600824402940080632618675246157357017428942446265634241624
| 2025-04-16T18:26:42
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,522.642699
|
[
[
0.427045,
0.05209,
1.114421
],
[
-0.251671,
-0.907216,
-1.092218
],
[
-0.56863,
-0.019393,
-0.665895
],
[
-0.358717,
-0.001679,
0.466842
],
[
0.919305,
-0.506162,
-0.773332
],
[
0.453977,
-0.156788,
-0.037869
],
[
-0.627294,
0.316288,
-0.203138
],
[
1.005287,
0.15681,
0.272438
],
[
-0.401096,
0.081222,
-0.532669
],
[
-0.088863,
-0.264471,
0.45826
],
[
0.256411,
0.571309,
0.58187
],
[
0.03482,
0.258644,
0.397857
],
[
0.486814,
0.529547,
0.188256
],
[
-0.732921,
0.544171,
0.606293
],
[
-0.349293,
0.193455,
-0.887237
],
[
-0.205174,
-0.847826,
0.106121
]
] |
[
[
0.04198861044820958,
0.00007678304526661584,
0.0002224848343012346
],
[
0.00007678304526661584,
0.04021897409027528,
0.00007829349047507958
],
[
0.0002224848343012346,
0.00007829349047507958,
0.03955376028914777
]
] | true
| null | null | null | null | null | 1.441985
| 0.868816
| null |
CO_8468103891891059688890623
|
8468103891891059688890623908229649854072202421722162387564572499136053444935571258273252076972505166066878047015685586721821276856939238922511074924499430
|
12801573360699736543914097425855044275042242580531427759880134908944936072136625807662912713733255611976872950542465046566748115485178931276358968582682338
|
[
[
5.626289,
0,
0
],
[
0,
5.626289,
0
],
[
0,
0,
5.733771
]
] |
[
[
-0.005574,
-0.005048,
-0.063782
],
[
0.032871,
0.032722,
2.916138
],
[
2.878916,
0.003617,
0.059522
],
[
2.83565,
2.774436,
-0.068089
],
[
-0.039946,
2.839532,
0.057785
],
[
2.802005,
-0.010323,
2.872734
],
[
2.870702,
2.775955,
2.90427
],
[
-0.060595,
2.810163,
2.850716
],
[
1.487591,
1.434535,
1.481262
],
[
4.21831,
1.430203,
1.397721
],
[
4.16683,
4.145562,
1.399327
],
[
1.44455,
4.148151,
1.405462
],
[
1.41203,
1.4176,
4.298092
],
[
4.254656,
1.379791,
4.249068
],
[
4.226862,
4.164073,
4.368044
],
[
1.487647,
4.249311,
4.297805
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_198",
"training_set_AlFe_199",
"training_set_AlFe_200",
"training_set_AlFe_201",
"training_set_AlFe_202",
"training_set_AlFe_1495"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/2100/MD_7988481249500560387382100.json
| null |
{"magnetic-moment": [[-0.058805, 0.0, 0.0], [-0.058912, 0.0, 0.0], [2.224511, 0.0, 0.0], [2.322131, 0.0, 0.0], [2.202867, 0.0, 0.0], [2.248925, 0.0, 0.0], [2.343384, 0.0, 0.0], [2.254732, 0.0, 0.0], [2.148409, 0.0, 0.0], [2.032858, 0.0, 0.0], [2.082218, 0.0, 0.0], [2.196364, 0.0, 0.0], [2.081019, 0.0, 0.0], [1.965843, 0.0, 0.0], [2.022655, 0.0, 0.0], [2.117053, 0.0, 0.0]], "hash": "7988481249500560387382100502974571068205971699758719908802662362879895771149613336675764752628356368946985966150949679879039689106500425326266916153163209", "id": "MD_7988481249500560387382100"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4598179268154969814492462
|
4598179268154969814492462630029536940974376895380187754937883964786387064040268683037302996282273294860686306315980143133664820570106695219176001312810360
| 2025-04-16T20:04:30
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,552.821028
|
[
[
-0.838911,
-0.870476,
0.474999
],
[
-0.04963,
-0.318174,
-0.719453
],
[
-0.320354,
-0.935268,
0.497866
],
[
-0.599922,
-0.17245,
-0.916678
],
[
-0.260495,
-0.005083,
-0.380272
],
[
-0.288445,
0.317874,
0.671941
],
[
-0.043574,
-0.487166,
-0.172213
],
[
0.344957,
-0.291133,
0.35969
],
[
1.104133,
0.680392,
0.241578
],
[
-0.147429,
0.353087,
0.093032
],
[
0.31188,
-0.59457,
-0.482928
],
[
0.532659,
1.072606,
0.480262
],
[
0.169206,
0.918185,
-1.073103
],
[
-0.808229,
0.151837,
0.678296
],
[
0.099269,
0.71301,
-0.485186
],
[
0.794883,
-0.532672,
0.73217
]
] |
[
[
0.04855538958067912,
0.0020966727116032077,
-0.00006936813242506654
],
[
0.0020966727116032077,
0.04882931693319588,
-0.001163061535044464
],
[
-0.00006936813242506654,
-0.001163061535044464,
0.050812949673020226
]
] | true
| null | null | null | null | null | 1.422408
| 0.940551
| null |
CO_3712547663076856885584538
|
3712547663076856885584538191394521317338355839598106715097238883171577639453584311331487582434040680406627228825794985186314737664191956988203110411949821
|
2262244918079178867029499181250561566757867056992866360191279502083851492405888991973329382759591566130807955198521631415614509349423924095137139829653871
|
[
[
5.692665,
0,
0
],
[
0,
5.692665,
0
],
[
0,
0,
5.692665
]
] |
[
[
0.05364,
0.041759,
-0.016833
],
[
2.877528,
0.020689,
0.076248
],
[
2.889597,
2.929047,
-0.039838
],
[
0.041183,
2.852651,
0.073663
],
[
0.034086,
-0.022001,
2.863297
],
[
2.86045,
-0.046108,
2.797148
],
[
2.831646,
2.873544,
2.862728
],
[
-0.022976,
2.866485,
2.824871
],
[
1.357074,
1.379561,
1.420491
],
[
4.296653,
1.394703,
1.444628
],
[
4.270011,
4.314528,
1.450662
],
[
1.389181,
4.188265,
1.396638
],
[
1.450548,
1.343184,
4.350335
],
[
4.344187,
1.413318,
4.215703
],
[
4.304395,
4.234204,
4.311625
],
[
1.368175,
4.308437,
4.233407
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1650",
"training_set_AlFe_920",
"training_set_AlFe_921",
"training_set_AlFe_922",
"training_set_AlFe_923",
"training_set_AlFe_924"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6310/MD_5925308542570187147516310.json
| null |
{"magnetic-moment": [[-0.0189, 0.0, 0.0], [-0.0183, 0.0, 0.0], [-0.0197, 0.0, 0.0], [-0.0171, 0.0, 0.0], [-0.0168, 0.0, 0.0], [-0.0165, 0.0, 0.0], [-0.0198, 0.0, 0.0], [-0.0188, 0.0, 0.0], [0.6448, 0.0, 0.0], [0.7333, 0.0, 0.0], [0.5884, 0.0, 0.0], [0.4554, 0.0, 0.0], [0.8281, 0.0, 0.0], [0.8785, 0.0, 0.0], [0.7587, 0.0, 0.0], [0.775, 0.0, 0.0]], "hash": "5925308542570187147516310484143771532548882850225031419849902663575631186460438702653015104597087618640962202987742414042622809072912280674124824051947725", "id": "MD_5925308542570187147516310"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4598208639491792945735980
|
4598208639491792945735980456620245330318494450811289394301156764149191102877263883825405002668237543864186422246447959348581659434912410548358473930208381
| 2025-04-16T20:44:11
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -54,179.629521
|
[
[
0.170197,
0.017086,
-0.121953
],
[
-0.129768,
-0.051799,
-0.135926
],
[
0.100794,
0.143753,
0.01498
],
[
-0.097455,
0.004241,
0.091695
],
[
0.113002,
0.088107,
0.128232
],
[
-0.05448,
-0.089862,
0.010953
],
[
0.164967,
0.0377,
0.055746
],
[
-0.088881,
0.014657,
-0.181757
],
[
-0.148509,
-0.149957,
0.140047
],
[
0.151581,
0.242182,
-0.007136
],
[
-0.060286,
-0.224545,
0.063113
],
[
-0.030933,
0.133508,
0.093587
],
[
-0.10733,
-0.180535,
-0.041722
],
[
-0.00603,
-0.003198,
-0.027018
],
[
-0.01743,
-0.069789,
-0.001874
],
[
0.040562,
0.088451,
-0.080966
]
] |
[
[
0.047501373451572966,
0.000020815432934820663,
0.000018462383994362678
],
[
0.000020815432934820663,
0.04745658438208562,
-0.00003079560602710799
],
[
0.000018462383994362678,
-0.00003079560602710799,
0.04747836100742583
]
] | true
| null | null | null | null | null | 0.285797
| 0.173785
| null |
CO_1962965637769713160486532
|
1962965637769713160486532618398216575927155505104657881307979172770898014278401669192625731514645750600118362182558730228262361773531353687880622289498946
|
5516199119373924999616541081452519292870329195213021080657867296492403852755276512539722232463698340691963545088100409546567354115463907642976270641745151
|
[
[
5.603858,
0,
0
],
[
0,
5.603858,
0
],
[
0,
0,
5.603858
]
] |
[
[
-0.007603,
0.000803,
0.008929
],
[
2.810111,
0.001204,
0.009463
],
[
2.803162,
2.795205,
-0.001414
],
[
0.003068,
2.801425,
-0.003386
],
[
-0.000044,
-0.00591,
2.791842
],
[
2.801033,
0.004346,
2.802434
],
[
2.793692,
2.804955,
2.795933
],
[
0.005418,
2.800977,
2.81224
],
[
1.411612,
1.411724,
1.390149
],
[
4.191966,
1.389925,
1.405167
],
[
4.205135,
4.209899,
1.39777
],
[
1.407297,
4.19191,
1.392279
],
[
1.41178,
1.409763,
4.206816
],
[
4.202558,
1.402814,
4.204071
],
[
4.199924,
4.206816,
4.202894
],
[
1.402758,
4.201381,
4.211972
]
] |
[
true,
true,
true
] |
Fe16
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Fe_1094",
"training_set_Fe_1095",
"training_set_Fe_1101",
"training_set_Fe_1107",
"training_set_Fe_1113",
"training_set_Fe_1691"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5266/MD_5054707516883312695395266.json
| null |
{"magnetic-moment": [[2.200236, 0.0, 0.0], [2.171696, 0.0, 0.0], [2.16319, 0.0, 0.0], [2.192224, 0.0, 0.0], [2.222443, 0.0, 0.0], [2.194409, 0.0, 0.0], [2.186078, 0.0, 0.0], [2.214644, 0.0, 0.0], [2.184083, 0.0, 0.0], [2.184632, 0.0, 0.0], [2.188566, 0.0, 0.0], [2.188316, 0.0, 0.0], [2.196956, 0.0, 0.0], [2.198018, 0.0, 0.0], [2.202309, 0.0, 0.0], [2.201787, 0.0, 0.0]], "hash": "5054707516883312695395266899735973323724234376372376920969235280652349611493327651067330459195910875375179427134643437486369565069607805960701545147438788", "id": "MD_5054707516883312695395266"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4606215557261915696672271
|
4606215557261915696672271931404529167947632840439469665637707833950322777747436989495818673153671795202359462063103925678091110733031007345555254369001592
| 2025-04-16T21:27:46
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -37,537.964113
|
[
[
-0.646032,
0.302827,
-0.019369
],
[
0.551183,
-0.392869,
-0.0143
],
[
0.334015,
0.110735,
-0.14323
],
[
-0.641501,
-0.067608,
0.118672
],
[
-0.433822,
-0.077137,
0.08543
],
[
-0.386614,
0.573363,
0.308481
],
[
-0.053447,
-0.266351,
0.182039
],
[
0.571608,
-0.547341,
0.71912
],
[
0.383127,
0.354074,
0.660079
],
[
0.497783,
-0.498052,
-0.666905
],
[
0.099411,
0.395603,
-0.630411
],
[
0.644509,
-0.171012,
-0.737814
],
[
-0.70789,
0.431926,
0.158354
],
[
-0.309996,
-0.183365,
0.20256
],
[
-0.173252,
0.646065,
-0.397203
],
[
0.270918,
-0.61086,
0.174495
]
] |
[
[
0.009730668764980147,
-0.001938119655278395,
-0.0009859025400153934
],
[
-0.001938119655278395,
0.011125034386720717,
-0.0002052645106229227
],
[
-0.0009859025400153934,
-0.0002052645106229227,
0.011495886134453324
]
] | true
| null | null | null | null | null | 1.069323
| 0.706972
| null |
CO_6558719652416366536189648
|
6558719652416366536189648117930377333049142025742745988091609663628840859810069978025524627856487356360871698214595657046919358037451533307014622147587925
|
1817467258955286577421610734065003951435236498460345324786632711398045624229943565424001650316239648419658618005045339738990300996957464546562719148141156
|
[
[
5.743329,
0,
0
],
[
0,
5.743329,
0
],
[
0,
0,
5.743329
]
] |
[
[
0.059415,
-0.024718,
0.016943
],
[
2.846394,
0.003535,
0.010845
],
[
-0.001187,
2.830829,
0.008744
],
[
0.061982,
0.046814,
2.85185
],
[
2.872756,
2.894753,
2.911408
],
[
2.901932,
2.814576,
-0.047793
],
[
2.89527,
0.014227,
2.858972
],
[
-0.034307,
2.907962,
2.815954
],
[
1.434454,
1.440599,
1.380352
],
[
4.249834,
1.488958,
1.508887
],
[
4.283375,
4.265054,
1.484249
],
[
1.396203,
4.294747,
1.512448
],
[
1.509634,
1.398328,
4.284581
],
[
4.356085,
1.438359,
4.266834
],
[
4.359302,
4.260229,
4.358842
],
[
1.406254,
4.347528,
4.273267
]
] |
[
true,
true,
true
] |
Al5Fe11
|
Al5Fe11
|
A11B5
|
[
"Al",
"Fe"
] |
[
0.3125,
0.6875
] |
[
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1618",
"training_set_AlFe_763",
"training_set_AlFe_764",
"training_set_AlFe_765",
"training_set_AlFe_766",
"training_set_AlFe_767"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7864/MD_9361091049689225658117864.json
| null |
{"magnetic-moment": [[-0.0551, 0.0, 0.0], [-0.0385, 0.0, 0.0], [-0.0458, 0.0, 0.0], [-0.0446, 0.0, 0.0], [-0.0538, 0.0, 0.0], [2.5508, 0.0, 0.0], [2.6766, 0.0, 0.0], [2.4731, 0.0, 0.0], [1.5457, 0.0, 0.0], [1.8147, 0.0, 0.0], [1.9781, 0.0, 0.0], [1.5866, 0.0, 0.0], [1.4686, 0.0, 0.0], [1.4769, 0.0, 0.0], [1.8035, 0.0, 0.0], [1.5167, 0.0, 0.0]], "hash": "9361091049689225658117864026359296884228436235963389707007276368347986676141238390657727765245514732573156112109577051461399855413051025956068404238567", "id": "MD_9361091049689225658117864"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1057352653655594197527451
|
10573526536555941975274510404652266436247886309935121445451958590478357284419978120553848108941329132864434528985531245747825953076380671731737289486224460
| 2025-04-16T21:51:00
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.047332
|
[
[
0.018572,
0.277177,
0.115764
],
[
-0.166116,
0.044419,
-0.160697
],
[
-0.019929,
0.288993,
-0.210923
],
[
0.022242,
-0.302107,
-0.006235
],
[
-0.432593,
0.055208,
-0.196007
],
[
0.124669,
0.281034,
0.41776
],
[
0.272609,
-0.377544,
0.200239
],
[
0.008206,
0.011388,
0.410544
],
[
-0.269195,
-0.02126,
-0.3347
],
[
-0.195547,
-0.166027,
-0.350121
],
[
0.237094,
-0.188477,
0.182836
],
[
0.115225,
0.010075,
-0.325599
],
[
0.1824,
0.316717,
0.050692
],
[
-0.186044,
0.00656,
-0.016823
],
[
0.062172,
-0.281111,
-0.08235
],
[
0.226234,
0.044952,
0.30562
]
] |
[
[
0.0578232691685024,
0.0015938192873672969,
0.00011619817539656862
],
[
0.0015938192873672969,
0.057575537429786966,
-0.00022423245685648192
],
[
0.00011619817539656862,
-0.00022423245685648192,
0.06480241856740991
]
] | true
| null | null | null | null | null | 0.518696
| 0.369612
| null |
CO_1064242275251204829194189
|
10642422752512048291941892904593313862366387613466183017610188571836269764988476614485568529629269748488045710824842287264711411857722318996180779675071190
|
10028568044181134395789206687396356023197859865468617418383200232706796663548479707408756230940647834358185843486861701792996780076442966787851958725817209
|
[
[
5.643018,
0,
0
],
[
0,
5.643018,
0
],
[
0,
0,
5.643018
]
] |
[
[
-0.000266,
-0.024174,
-0.010897
],
[
2.832456,
2.804354,
0.00003
],
[
2.808078,
-0.020599,
0.006018
],
[
-0.013327,
2.844532,
-0.012178
],
[
0.022546,
-0.008682,
2.839679
],
[
2.807853,
-0.014764,
2.796679
],
[
2.798824,
2.845153,
2.813834
],
[
-0.020692,
2.823089,
2.795664
],
[
1.421138,
1.408384,
1.468539
],
[
4.255456,
1.415607,
1.482534
],
[
4.20749,
4.258221,
1.432875
],
[
1.386377,
4.223291,
1.463291
],
[
1.393825,
1.386207,
4.18695
],
[
4.242646,
1.403701,
4.180178
],
[
4.208845,
4.259914,
4.183677
],
[
1.384289,
4.214093,
4.161274
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_125",
"training_set_AlFe_126",
"training_set_AlFe_127",
"training_set_AlFe_128",
"training_set_AlFe_129",
"training_set_AlFe_1480"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1213/MD_3890315169970472724871213.json
| null |
{"magnetic-moment": [[-0.058472, 0.0, 0.0], [-0.059401, 0.0, 0.0], [2.286404, 0.0, 0.0], [2.293302, 0.0, 0.0], [2.224734, 0.0, 0.0], [2.194247, 0.0, 0.0], [2.272055, 0.0, 0.0], [2.201762, 0.0, 0.0], [2.099552, 0.0, 0.0], [2.114114, 0.0, 0.0], [2.05989, 0.0, 0.0], [2.043914, 0.0, 0.0], [2.124081, 0.0, 0.0], [2.140487, 0.0, 0.0], [2.084759, 0.0, 0.0], [2.064029, 0.0, 0.0]], "hash": "389031516997047272487121344796890386249905713242634689679280323746288181977329523796437989355550987173116487581117992190136507952749584326044720632931169", "id": "MD_3890315169970472724871213"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4628476761249896723059175
|
4628476761249896723059175130020297755843018487357292292409855173684142513750849352042801544540288989996476628339364246132836223824901876219931070851586573
| 2025-04-16T17:31:19
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -34,209.57737
|
[
[
0.376425,
-0.479618,
-0.220038
],
[
-0.598203,
0.571902,
0.068417
],
[
-0.278912,
0.78993,
-0.173272
],
[
-0.443643,
-0.132228,
-0.419691
],
[
0.421316,
-0.789169,
0.363694
],
[
-0.207025,
0.007113,
-0.20311
],
[
0.416433,
-0.864354,
0.166159
],
[
-0.372296,
-0.788797,
-0.376295
],
[
0.629431,
-0.189098,
-0.40149
],
[
-0.582191,
0.737402,
0.7381
],
[
0.247969,
0.551079,
-0.252763
],
[
-0.387846,
0.150298,
-0.10417
],
[
0.72725,
0.022078,
0.238577
],
[
-0.261538,
0.452452,
0.587791
],
[
0.701838,
-0.603054,
0.147988
],
[
-0.389008,
0.564065,
-0.159895
]
] |
[
[
-0.01959571722144056,
-0.0009756602235398192,
0.000596706996961817
],
[
-0.0009756602235398192,
-0.020906022198273734,
0.00033502548535003563
],
[
0.000596706996961817,
0.00033502548535003563,
-0.019246386197173997
]
] | true
| null | null | null | null | null | 1.19478
| 0.773755
| null |
CO_1270972093153543907179968
|
12709720931535439071799688210264866421646900732444458546291134548948320756764603743163854098369204957743375212630875250688724570576834786958308170046880721
|
8353692790559404649369371508337867415449197508700909671244241488645532318688109348717216732517175514568197355564937034710048708927489731140334954442749254
|
[
[
5.761093,
0,
0
],
[
0,
5.761093,
0
],
[
0,
0,
5.761093
]
] |
[
[
-0.025492,
-0.011895,
-0.004064
],
[
2.937236,
-0.022373,
0.013967
],
[
0.024232,
2.815907,
0.008552
],
[
2.912175,
0.03307,
2.899558
],
[
2.842178,
2.936487,
2.828236
],
[
0.004351,
2.94219,
2.918685
],
[
-0.039415,
0.059691,
2.869888
],
[
2.930092,
2.933664,
0.045539
],
[
1.374309,
1.432496,
1.494082
],
[
4.386266,
1.392802,
1.391995
],
[
4.323527,
4.275249,
1.466025
],
[
1.460034,
4.337873,
1.442635
],
[
1.380934,
1.434397,
4.28199
],
[
4.341214,
1.419764,
4.264361
],
[
4.2533,
4.35723,
4.299619
],
[
1.499209,
4.278706,
4.373418
]
] |
[
true,
true,
true
] |
Al6Fe10
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1850",
"training_set_AlFe_1851",
"training_set_AlFe_1852",
"training_set_AlFe_1853",
"training_set_AlFe_1854",
"training_set_AlFe_1985"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/3239/MD_1260798006007625607213239.json
| null |
{"magnetic-moment": [[-0.034998, 0.0, 0.0], [-0.035489, 0.0, 0.0], [-0.035964, 0.0, 0.0], [-0.034923, 0.0, 0.0], [-0.035567, 0.0, 0.0], [-0.034989, 0.0, 0.0], [2.259785, 0.0, 0.0], [2.361427, 0.0, 0.0], [1.215584, 0.0, 0.0], [0.9814, 0.0, 0.0], [0.876467, 0.0, 0.0], [1.073912, 0.0, 0.0], [1.217233, 0.0, 0.0], [1.035043, 0.0, 0.0], [0.976925, 0.0, 0.0], [1.161842, 0.0, 0.0]], "hash": "12607980060076256072132391264218562025157572924407694053460446748015629940632493044920793102270847460318229133736945483498656170220360793127300215932243711", "id": "MD_1260798006007625607213239"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4646129579328471721809241
|
4646129579328471721809241040994113618664386348891632936688799695961533434842359702105339672788361921939788285704551346903758562165796511216368351074174689
| 2025-04-16T20:26:41
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -27,550.875685
|
[
[
-0.821653,
-0.12808,
0.096865
],
[
0.687377,
0.555338,
0.287931
],
[
-0.020048,
-0.505926,
0.443432
],
[
0.315556,
0.548257,
-0.276073
],
[
-0.439949,
-0.245386,
-0.273688
],
[
0.219974,
-0.137123,
0.69855
],
[
-0.146812,
-0.135393,
-1.106771
],
[
-0.357963,
0.484755,
-0.140149
],
[
0.100019,
-0.078852,
0.071067
],
[
0.339585,
-0.238877,
-0.652764
],
[
0.581863,
-0.195562,
0.719202
],
[
-0.395494,
-0.273676,
0.215964
],
[
0.141155,
0.742617,
0.097517
],
[
-0.193334,
-0.650353,
0.205938
],
[
-0.26465,
0.693761,
0.113462
],
[
0.254374,
-0.435499,
-0.500483
]
] |
[
[
0.00634310216992526,
0.002643104352556035,
0.006777617310741874
],
[
0.002643104352556035,
0.0066315909632327094,
0.0004824748969399017
],
[
0.006777617310741874,
0.0004824748969399017,
0.005628798899522676
]
] | true
| null | null | null | null | null | 1.124645
| 0.719793
| null |
CO_1037488645825586718440266
|
10374886458255867184402660033187320975116189878788235026003729252296949122731026855331383438105439206648597478790464595981170708105812223394359686653547956
|
10349890715735631022278886298021066191282088602210590085203529471227146927550026788219863092801238708854710674675012840358899197209941886155012560146985032
|
[
[
5.860328,
0,
0
],
[
0,
5.860328,
0
],
[
0,
0,
5.860328
]
] |
[
[
0.054921,
0.04145,
-0.032222
],
[
2.894592,
2.913286,
-0.00832
],
[
2.929695,
0.032467,
2.898635
],
[
0.010496,
2.854741,
2.934676
],
[
4.410072,
1.485359,
1.448556
],
[
1.433319,
4.433924,
1.405131
],
[
1.490281,
1.495614,
4.47354
],
[
4.465101,
4.358384,
4.402454
],
[
2.933856,
0.007018,
-0.046418
],
[
-0.02937,
2.953371,
0.075481
],
[
-0.04938,
0.048577,
2.85269
],
[
2.962454,
2.99621,
2.892072
],
[
1.467543,
1.400091,
1.441758
],
[
4.420504,
4.47606,
1.417965
],
[
4.413354,
1.405482,
4.374324
],
[
1.426404,
4.425719,
4.424196
]
] |
[
true,
true,
true
] |
Al8Fe8
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1655",
"training_set_AlFe_945",
"training_set_AlFe_946",
"training_set_AlFe_947",
"training_set_AlFe_948",
"training_set_AlFe_949"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1817/MD_5342388841558419918791817.json
| null |
{"magnetic-moment": [[-0.0235, 0.0, 0.0], [-0.0308, 0.0, 0.0], [-0.0277, 0.0, 0.0], [-0.029, 0.0, 0.0], [-0.0243, 0.0, 0.0], [-0.0249, 0.0, 0.0], [-0.0272, 0.0, 0.0], [-0.0271, 0.0, 0.0], [2.0516, 0.0, 0.0], [2.111, 0.0, 0.0], [1.9531, 0.0, 0.0], [2.1727, 0.0, 0.0], [1.8247, 0.0, 0.0], [1.9237, 0.0, 0.0], [1.8475, 0.0, 0.0], [1.8281, 0.0, 0.0]], "hash": "5342388841558419918791817627869909525328862858914214388377969497915232675187910118405118598635939353048281437095333455143001198997479519147330013460929085", "id": "MD_5342388841558419918791817"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4650961164411465502227430
|
4650961164411465502227430096415998965906892384201183386185589112054711627949186511124376674046686916589789128692420600125249935735720803984042315123745557
| 2025-04-16T21:37:17
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -44,195.267948
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.028316,
0.028316,
0.028316
],
[
-0.028316,
0.028316,
0.028316
],
[
-0.028316,
-0.028316,
0.028316
],
[
0.028316,
-0.028316,
0.028316
],
[
0.028316,
0.028316,
-0.028316
],
[
-0.028316,
0.028316,
-0.028316
],
[
-0.028316,
-0.028316,
-0.028316
],
[
0.028316,
-0.028316,
-0.028316
]
] |
[
[
-0.0025495004401951634,
0,
0
],
[
0,
-0.0025495004401951634,
0
],
[
0,
0,
-0.0025495004401951634
]
] | true
| null | null | null | null | null | 0.049045
| 0.024522
| null |
CO_3501943775394906803206543
|
3501943775394906803206543249655390082807772889285469174073908634311218734666215294917965824115185797729537310680485703669496022353439713619274378233464844
|
11012896639242733118121261417643161041209275492162931695608657250604129760983094094622491362515538659038200723192052696606759943779057296459226747733486581
|
[
[
5.74207,
0,
0
],
[
0,
5.74207,
0
],
[
0,
0,
5.74207
]
] |
[
[
2.871035,
2.871035,
0
],
[
2.871035,
0,
2.871035
],
[
0,
2.871035,
2.871035
],
[
0,
0,
0
],
[
2.871035,
0,
0
],
[
0,
2.871035,
0
],
[
0,
0,
2.871035
],
[
2.871035,
2.871035,
2.871035
],
[
1.402156,
1.402156,
1.402156
],
[
4.339914,
1.402156,
1.402156
],
[
4.339914,
4.339914,
1.402156
],
[
1.402156,
4.339914,
1.402156
],
[
1.402156,
1.402156,
4.339914
],
[
4.339914,
1.402156,
4.339914
],
[
4.339914,
4.339914,
4.339914
],
[
1.402156,
4.339914,
4.339914
]
] |
[
true,
true,
true
] |
Al3Fe13
|
Al3Fe13
|
A13B3
|
[
"Al",
"Fe"
] |
[
0.1875,
0.8125
] |
[
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_1747"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5212/MD_9870020884426287115775212.json
| null |
{"magnetic-moment": [[-0.057641, 0.0, 0.0], [-0.057641, 0.0, 0.0], [-0.057641, 0.0, 0.0], [2.379929, 0.0, 0.0], [2.402105, 0.0, 0.0], [2.402105, 0.0, 0.0], [2.402105, 0.0, 0.0], [2.41894, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0], [2.138306, 0.0, 0.0]], "hash": "9870020884426287115775212642716974174751352193499335891347192788797096011126276497174526493703654753261147615166107462489955979815518402991445319296037509", "id": "MD_9870020884426287115775212"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4636975153248873122307645
|
4636975153248873122307645848279944027488525977741998960376373590675574867588436547309435886610081566949068256441730757994654108150077047650034473396259376
| 2025-04-16T17:07:30
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -914.820439
|
[
[
-0.190944,
-0.312804,
0.214627
],
[
0.209517,
-0.209521,
-0.411842
],
[
-0.145001,
-0.156973,
0.053446
],
[
-0.42714,
-0.045119,
-0.081358
],
[
-0.00219,
0.053721,
-0.18654
],
[
-0.269824,
0.373667,
-0.091881
],
[
0.020074,
0.077339,
0.335745
],
[
-0.021287,
0.308084,
-0.00932
],
[
0.177727,
0.13827,
0.227532
],
[
0.269686,
0.111616,
0.041492
],
[
0.171327,
-0.001592,
-0.145627
],
[
-0.012313,
0.225974,
0.269056
],
[
0.192301,
-0.027311,
-0.251318
],
[
-0.235488,
0.162457,
0.098809
],
[
0.072272,
-0.297162,
-0.16679
],
[
0.191284,
-0.400647,
0.10397
]
] |
[
[
-0.015333527952575652,
0.0006303986632233349,
0.0004055046063995094
],
[
0.0006303986632233349,
-0.016082764949555805,
0.001268162307215212
],
[
0.0004055046063995094,
0.001268162307215212,
-0.014840311418430103
]
] | true
| null | null | null | null | null | 0.507356
| 0.345229
| null |
CO_1060726654364788773126199
|
10607266543647887731261999910786775346120613078956037726346990746683087133134448220892675828988985444241764068815783324872980316797573403394790641285753897
|
2728315006163007757929977018573736690871126739113298741157830374067559871912498951262470290815582026557087223600013432863761235793715436935405868705306956
|
[
[
6.528307,
0,
0
],
[
0,
6.528307,
0
],
[
0,
0,
6.528307
]
] |
[
[
0.006204,
0.043796,
-0.055663
],
[
3.220218,
0.07879,
0.065309
],
[
3.340796,
3.298493,
-0.036084
],
[
0.061901,
3.349348,
0.057198
],
[
0.004594,
-0.020244,
3.301887
],
[
3.307763,
-0.05454,
3.329633
],
[
3.196847,
3.182354,
3.168644
],
[
0.034478,
3.192864,
3.209381
],
[
1.552366,
1.556479,
1.569013
],
[
4.852164,
1.576194,
1.631032
],
[
4.849422,
4.907916,
1.690701
],
[
1.669484,
4.888266,
1.576325
],
[
1.589839,
1.699253,
4.983449
],
[
4.969543,
1.652315,
4.864176
],
[
4.882913,
4.956683,
4.958837
],
[
1.606225,
4.974701,
4.861892
]
] |
[
true,
true,
true
] |
Al16
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Al_1043",
"training_set_Al_1044",
"training_set_Al_1045",
"training_set_Al_1046",
"training_set_Al_1047",
"training_set_Al_1675"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/1773/MD_1185986680738646970481773.json
| null |
{"magnetic-moment": [[0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, 0.0]], "hash": "11859866807386469704817738614716916782574868210849657606194934693133143239258072103842976719596112466790187385208970955986444283062745995888413734100617184", "id": "MD_1185986680738646970481773"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_4642331081424208293947992
|
4642331081424208293947992267129545023125890230421283139307608233026134663381766743170543651474028899929614963964905750506210457919917002874630742272893155
| 2025-04-16T15:45:08
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -54,179.072504
|
[
[
-0.310458,
0.24518,
0.283027
],
[
-0.153242,
0.155158,
0.62527
],
[
-0.846642,
0.454904,
-0.304566
],
[
0.781147,
-0.187446,
1.051454
],
[
-0.326568,
-0.838438,
-0.082209
],
[
0.381376,
0.830651,
0.717556
],
[
-0.25493,
-0.14863,
0.957947
],
[
0.486555,
0.487573,
-0.19175
],
[
0.564138,
0.57058,
-0.115025
],
[
-0.420063,
-0.918598,
-0.70146
],
[
0.504145,
-0.278983,
0.03846
],
[
-0.37365,
0.247556,
-0.716929
],
[
0.981941,
-0.129244,
-0.839151
],
[
-0.695697,
0.199483,
0.03441
],
[
-0.384062,
-0.196102,
-1.204749
],
[
0.066011,
-0.493643,
0.447713
]
] |
[
[
-0.02208371383070927,
-0.00018843740201954142,
-0.0004919682323203702
],
[
-0.00018843740201954142,
-0.02486557941415194,
0.00040486797246866923
],
[
-0.0004919682323203702,
0.00040486797246866923,
-0.02444120048415576
]
] | true
| null | null | null | null | null | 1.323209
| 0.918642
| null |
CO_7807691620715083213499888
|
7807691620715083213499888669050604071414866465242628773117023012248615137600340398828224083384309083681428985451359716632820455664535122132633539411949288
|
9175517101593206816662807467291936975363774368183900331176084868950794656127338954694434560743526972665878319658049550792781896083446892169100945199884537
|
[
[
5.717068,
0,
0
],
[
0,
5.717068,
0
],
[
0,
0,
5.717068
]
] |
[
[
0.039083,
-0.032885,
0.000162
],
[
2.862993,
-0.001891,
-0.061407
],
[
2.937601,
2.791701,
0.021003
],
[
-0.068914,
2.901926,
-0.082417
],
[
0.028769,
0.075448,
2.860878
],
[
2.817943,
-0.058326,
2.775865
],
[
2.876371,
2.851044,
2.780324
],
[
-0.051319,
2.856018,
2.882031
],
[
1.367923,
1.383473,
1.410058
],
[
4.339826,
1.500444,
1.476719
],
[
4.261902,
4.338454,
1.415146
],
[
1.443502,
4.222112,
1.454708
],
[
1.348771,
1.463855,
4.36338
],
[
4.325705,
1.392049,
4.265047
],
[
4.308268,
4.32965,
4.362866
],
[
1.437614,
4.313356,
4.221997
]
] |
[
true,
true,
true
] |
Fe16
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Fe_1108",
"training_set_Fe_1109",
"training_set_Fe_1110",
"training_set_Fe_1111",
"training_set_Fe_1112",
"training_set_Fe_1690"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/6219/MD_8587536078372779025426219.json
| null |
{"magnetic-moment": [[2.22281, 0.0, 0.0], [2.345169, 0.0, 0.0], [2.377309, 0.0, 0.0], [2.218801, 0.0, 0.0], [2.228026, 0.0, 0.0], [2.333742, 0.0, 0.0], [2.369565, 0.0, 0.0], [2.258901, 0.0, 0.0], [2.316624, 0.0, 0.0], [2.231513, 0.0, 0.0], [2.278248, 0.0, 0.0], [2.346928, 0.0, 0.0], [2.327726, 0.0, 0.0], [2.266832, 0.0, 0.0], [2.2449, 0.0, 0.0], [2.349942, 0.0, 0.0]], "hash": "8587536078372779025426219621982741216878664293399575301079618843960078025415266892558375326610384561848465575375332312971954749717267936688647500865004317", "id": "MD_8587536078372779025426219"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1019140833611733906116206
|
10191408336117339061162065430862100160941088003308674059187041281620001164136229110139570186631165967229643899119847012397200921488798640893217176943944130
| 2025-04-16T18:32:29
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -54,179.686121
|
[
[
0.057208,
-0.182394,
-0.23411
],
[
-0.184963,
-0.172937,
0.087152
],
[
-0.005659,
0.328112,
-0.224829
],
[
0.00752,
0.169567,
0.071327
],
[
0.0037,
-0.252166,
0.275364
],
[
-0.150196,
-0.152036,
-0.218137
],
[
0.135122,
0.251021,
0.23822
],
[
-0.307074,
-0.032337,
-0.338343
],
[
-0.085377,
-0.115074,
-0.126903
],
[
-0.227892,
0.358896,
0.350366
],
[
-0.170916,
-0.168022,
0.187132
],
[
0.289685,
-0.133105,
-0.14877
],
[
0.301163,
0.015721,
0.195788
],
[
0.060314,
0.199415,
-0.244137
],
[
-0.032381,
-0.253205,
0.043402
],
[
0.309747,
0.138544,
0.086477
]
] |
[
[
0.001552219629043285,
-0.0000029335092891651313,
0.000044289748757267596
],
[
-0.0000029335092891651313,
0.001588470314046415,
0.000009031463705153074
],
[
0.000044289748757267596,
0.000009031463705153074,
0.0022147932718105485
]
] | true
| null | null | null | null | null | 0.550906
| 0.334254
| null |
CO_6630329817283363529526914
|
6630329817283363529526914573074062830232941905756472887999228994784042746025364288163761716616355408915847418065026932317776416932721817657374747402211916
|
8557601140481189718288334841211837846339381985631463022096324909043803309201403642008724823579942747806744263403521655380474525447348913401004866157567984
|
[
[
5.660463,
0,
0
],
[
0,
5.660463,
0
],
[
0,
0,
5.660463
]
] |
[
[
0.003298,
0.00861,
0.021638
],
[
2.832439,
0.000395,
-0.000297
],
[
2.826043,
2.804137,
0.025432
],
[
-0.004919,
2.817835,
0.005034
],
[
-0.006314,
0.022865,
2.808609
],
[
2.844439,
0.005184,
2.848175
],
[
2.831647,
2.809627,
2.809118
],
[
0.007954,
2.8351,
2.858251
],
[
1.426663,
1.425701,
1.427569
],
[
4.270819,
1.389191,
1.388568
],
[
4.259668,
4.249027,
1.398021
],
[
1.393663,
4.256385,
1.430795
],
[
1.387266,
1.410248,
4.239574
],
[
4.237989,
1.402436,
4.272461
],
[
4.243083,
4.258366,
4.24931
],
[
1.388002,
4.23097,
4.251178
]
] |
[
true,
true,
true
] |
Fe16
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"training_set_Fe_1139",
"training_set_Fe_1140",
"training_set_Fe_1141",
"training_set_Fe_1142",
"training_set_Fe_1143",
"training_set_Fe_1697"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/7446/MD_1274696071538266138827446.json
| null |
{"magnetic-moment": [[2.177041, 0.0, 0.0], [2.246542, 0.0, 0.0], [2.275254, 0.0, 0.0], [2.2124, 0.0, 0.0], [2.210964, 0.0, 0.0], [2.278024, 0.0, 0.0], [2.307712, 0.0, 0.0], [2.242586, 0.0, 0.0], [2.200109, 0.0, 0.0], [2.187423, 0.0, 0.0], [2.255371, 0.0, 0.0], [2.265173, 0.0, 0.0], [2.234793, 0.0, 0.0], [2.226199, 0.0, 0.0], [2.288357, 0.0, 0.0], [2.293983, 0.0, 0.0]], "hash": "12746960715382661388274464902030122732686107432780993743509131303741933726218855426299918054601228631886346841854893292471560044588851085027517348007328501", "id": "MD_1274696071538266138827446"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|
PO_1019233242201415255332773
|
10192332422014152553327733870049316014819972744332908040550598574893577985492746921767187921049135550427911880289391968436383180508187690508423729415060545
| 2025-04-17T18:16:17
|
DS_mf8sn11cn6wa_0
| 1
|
ABINIT
|
DFT-PBE
| -47,523.057672
|
[
[
-0.491361,
-0.721657,
-0.028124
],
[
-0.026574,
0.01516,
0.140356
],
[
0.40807,
-0.414838,
-0.174063
],
[
-0.01676,
0.949245,
-0.004035
],
[
0.468225,
0.857053,
0.092214
],
[
0.354065,
-0.179831,
0.061981
],
[
0.011358,
0.056819,
-0.643854
],
[
0.446829,
-0.671244,
0.294867
],
[
-0.300166,
-0.151651,
0.748694
],
[
-0.580863,
-0.645993,
-0.149373
],
[
-0.169306,
0.195881,
-0.777094
],
[
-0.064897,
-0.124464,
0.119782
],
[
0.042472,
-0.332833,
-0.272761
],
[
0.194301,
-0.143632,
-0.299046
],
[
0.214691,
0.580849,
0.070793
],
[
-0.490084,
0.731138,
0.819662
]
] |
[
[
0.014422536005089108,
0.0013701173587865152,
-0.0009531408586136324
],
[
0.0013701173587865152,
0.015513458177656612,
-0.0008454061695917615
],
[
-0.0009531408586136324,
-0.0008454061695917615,
0.018744025852159035
]
] | true
| null | null | null | null | null | 1.202743
| 0.675665
| null |
CO_1103453196982770994416572
|
11034531969827709944165723632494260902302646865157036750815846945804023923322826866246938793607377617457156982802022105535376845459924564658858106964834282
|
3303558735334808694205056189642901277440940213856004116787194972917879612257736973551066658809689233345009121035052007615651060131940626511928664871526030
|
[
[
5.700018,
0,
0
],
[
0,
5.700018,
0
],
[
0,
0,
5.700018
]
] |
[
[
0.057616,
0.056024,
-0.013341
],
[
2.869446,
2.855139,
0.011562
],
[
2.811762,
0.05413,
0.020732
],
[
-0.004205,
2.78235,
-0.004113
],
[
-0.044938,
-0.057319,
2.860269
],
[
2.801616,
0.0391,
2.850978
],
[
2.854797,
2.835987,
2.899599
],
[
-0.042385,
2.907009,
2.831883
],
[
1.445525,
1.464734,
1.430875
],
[
4.336802,
1.48457,
1.506173
],
[
4.269769,
4.287781,
1.521221
],
[
1.431046,
4.290517,
1.447235
],
[
1.401691,
1.473284,
4.225366
],
[
4.253638,
1.415941,
4.262701
],
[
4.247482,
4.249363,
4.26709
],
[
1.458008,
4.209691,
4.162153
]
] |
[
true,
true,
true
] |
Al2Fe14
|
AlFe7
|
A7B
|
[
"Al",
"Fe"
] |
[
0.125,
0.875
] |
[
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"training_set_AlFe_155",
"training_set_AlFe_156",
"training_set_AlFe_157",
"training_set_AlFe_158",
"training_set_AlFe_1486"
] | null |
data/MD/6876/MD_2063154923557164655826876.json
|
data/MD/5904/MD_4429592817747335545355904.json
| null |
{"magnetic-moment": [[-0.061786, 0.0, 0.0], [-0.059813, 0.0, 0.0], [2.359784, 0.0, 0.0], [2.283369, 0.0, 0.0], [2.367119, 0.0, 0.0], [2.353373, 0.0, 0.0], [2.278352, 0.0, 0.0], [2.245672, 0.0, 0.0], [2.148381, 0.0, 0.0], [2.168058, 0.0, 0.0], [2.216512, 0.0, 0.0], [2.220581, 0.0, 0.0], [2.146264, 0.0, 0.0], [2.163053, 0.0, 0.0], [2.213443, 0.0, 0.0], [2.194177, 0.0, 0.0]], "hash": "4429592817747335545355904851248605879649510244871309210441343856950474533676680201944100454797038949789240749097438448723630730879017946410890259067248335", "id": "MD_4429592817747335545355904"}
|
{"input": {"cutoff-energy": {"value": 25, "units": "hartree"}, "k-point": "6x6x6"}, "hash": "2063154923557164655826876220608853591745917367015931511226343520975446289430798387688431811834510879647509745135393760302000623122646265545911386543744485", "id": "MD_2063154923557164655826876"}
|