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_4746351571572017544404300
|
4746351571572017544404300250869285799494150015128968165720993717703049048443664337754013855336373437835302540041009549518531790561429172318422716444562298
| 2025-04-16T18:57:04
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.49503
|
[
[
-1.86774166,
0.10935056,
-2.4e-7
],
[
0.14403012,
0.0362634,
-3e-7
],
[
0.01551874,
0.0333475,
-5e-7
],
[
-0.00548619,
0.05462254,
-6.4e-7
],
[
0.14724681,
0.03930167,
-5.3e-7
],
[
0.0311964,
0.0324618,
-4.6e-7
],
[
-0.00903838,
0.02954995,
-4.6e-7
],
[
-0.01550721,
0.02621232,
-4.5e-7
],
[
0.17818948,
-0.38911543,
-4.6e-7
],
[
-0.18138058,
-0.40239278,
-4.6e-7
],
[
0.00674667,
0.03384052,
-4.6e-7
],
[
-0.0088406,
0.02510203,
-4.6e-7
],
[
0.00899157,
0.02510574,
-4.5e-7
],
[
-0.00346592,
0.04227422,
-4.5e-7
],
[
-0.00006935,
0.03533918,
-4.6e-7
],
[
0.059025,
-0.03496839,
4.3e-7
],
[
-0.02666286,
-0.01662085,
4.5e-7
],
[
-0.00648909,
-0.02657504,
4.6e-7
],
[
-0.0196696,
-0.04135314,
4.5e-7
],
[
-0.01691342,
-0.04283022,
4.5e-7
],
[
0.32579744,
-0.04286632,
4.3e-7
],
[
-0.00897057,
-0.06403132,
4.5e-7
],
[
-0.01164696,
-0.03640338,
4.6e-7
],
[
-0.11758574,
-0.11780267,
4.5e-7
],
[
0.10025629,
-0.07562956,
4.5e-7
],
[
-0.00124666,
-0.03886944,
4.3e-7
],
[
-0.00662283,
-0.02685481,
4.5e-7
],
[
0.00982244,
-0.03296798,
4.5e-7
],
[
0.08164162,
-0.11593966,
4.5e-7
],
[
-0.08629387,
-0.10699851,
4.5e-7
],
[
-0.01998832,
-0.07499386,
-4.5e-7
],
[
0.01376416,
0.02923544,
-4.6e-7
],
[
0.0052564,
0.02713817,
-4.6e-7
],
[
0.01916024,
0.04843654,
-2.6e-7
],
[
-0.02933521,
0.13305643,
-4.5e-7
],
[
-0.0249425,
0.10678892,
-4.5e-7
],
[
0.01630725,
0.03265123,
-4.6e-7
],
[
0.04249604,
-0.00908636,
-4.5e-7
],
[
0.01935791,
-0.79991797,
-2.6e-7
],
[
-0.06572505,
-0.09077204,
-4.5e-7
],
[
0.00816826,
0.02730556,
-4.5e-7
],
[
-0.0020036,
0.0408642,
-4.6e-7
],
[
-0.01786868,
0.01342273,
-4.6e-7
],
[
0.0070695,
0.05166599,
-2.6e-7
],
[
0.00966592,
0.02202165,
-4.5e-7
],
[
0.70712381,
-0.26132237,
4.5e-7
],
[
-0.01309766,
-0.01341236,
4.5e-7
],
[
-0.00870156,
-0.02831113,
4.5e-7
],
[
-0.00386207,
-0.06738534,
2.9e-7
],
[
0.59895747,
0.12952147,
4.6e-7
],
[
0.01756209,
-0.008509,
4.7e-7
],
[
0.00202251,
-0.02932963,
4.4e-7
],
[
0.00299853,
0.05154406,
4.3e-7
],
[
0.00495199,
1.89089985,
2e-7
],
[
0.00093387,
0.03966723,
4.8e-7
],
[
0.00527574,
-0.02565732,
4.6e-7
],
[
-0.00149862,
-0.03793404,
4.5e-7
],
[
-0.00583855,
-0.02807015,
4.6e-7
],
[
0.00490504,
-0.04347096,
2.9e-7
],
[
-0.00794599,
-0.03659886,
4.5e-7
]
] |
[
[
-4.929842473711672e-26,
3.592220616692236e-27,
0
],
[
3.592219925507916e-27,
9.116154562666927e-26,
9.47745978587271e-49
],
[
0,
7.581967828698168e-48,
4.236828561869516e-27
]
] | null | null | null | null | null | null | 1.890906
| 0.166853
| null |
CO_4617272979418863519765498
|
4617272979418863519765498994809367659711876882416819345015652935773562726946414414993456349901276086296142429189020288532869225346419366305209185950425498
|
612905255047716902379456584389148985078195520424385594311316174566189097188545834476412729216541285633163920688354602623892739717341732322016707105956407
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.8155846493663566,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2194"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4749149544538489774236704
|
4749149544538489774236704771130865985803679901047607905838744591050169898383062343647875750530291319963060365854084264415643624654962374932371767393812514
| 2025-04-16T16:45:28
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -1,091.725672
|
[
[
-0.00238308,
0.00014197,
0.02354307
],
[
-0.00254418,
0.00036044,
0.02367929
],
[
-0.00238857,
0.00015781,
0.02353593
],
[
0.17281323,
-0.10018428,
-0.04570975
],
[
0.00107444,
-0.00195548,
-0.02205822
],
[
-0.01210386,
-0.00521516,
-0.02069513
],
[
-0.01211527,
0.00761299,
0.05970296
],
[
0.00107413,
0.00280464,
0.0270133
],
[
-0.01382665,
0.00881483,
-0.00328774
],
[
-0.01188625,
-0.00566997,
-0.02484967
],
[
0.00085889,
0.00270328,
-0.02262267
],
[
0.00502532,
0.00069034,
-0.00742125
],
[
-0.57520094,
0.39496469,
-0.02328422
],
[
0.00521563,
-0.00095207,
0.0291147
],
[
0.0052343,
-0.00093996,
0.0277029
],
[
0.25279749,
-0.16625169,
0.06898935
],
[
0.00075457,
0.00309779,
-0.02718487
],
[
-0.00702719,
-0.01069688,
-0.02847465
],
[
0.00658017,
0.00339388,
0.02987518
],
[
0.00241053,
0.00180002,
0.02379426
],
[
0.0065941,
0.00356005,
0.02415708
],
[
-0.00488982,
0.00427429,
-0.0272748
],
[
-0.00033269,
0.00234096,
-0.02526434
],
[
-0.00201965,
0.00161856,
-0.02461795
],
[
-0.00458068,
0.00534514,
0.01968772
],
[
0.00269105,
0.00256403,
0.02263363
],
[
0.00265106,
0.0017765,
0.02586673
],
[
0.04734296,
-0.07854705,
0.01088876
],
[
-0.00040921,
0.00246133,
0.0240115
],
[
-0.00111056,
0.00271542,
0.0218171
],
[
0.000453,
0.00223531,
0.02228548
],
[
-0.00174851,
0.0018242,
0.02378595
],
[
0.00001423,
0.00193306,
0.02229195
],
[
-0.00160872,
0.00161505,
-0.02436753
],
[
-0.00066623,
0.00224764,
-0.02346097
],
[
-0.00144787,
0.0017476,
-0.02403125
],
[
0.00136915,
0.00118824,
0.02271891
],
[
-0.0004703,
0.00272155,
0.02694371
],
[
-0.00051095,
0.00271999,
0.02563946
],
[
-0.0016388,
0.00242872,
-0.02342808
],
[
-0.00237188,
0.00119183,
-0.02362784
],
[
-0.00137019,
0.00125519,
-0.02276682
],
[
-0.00124524,
0.00204764,
0.0241303
],
[
-0.00161448,
0.0019518,
0.02497139
],
[
-0.00125658,
0.00201993,
0.02417714
],
[
-0.00247333,
-0.0002907,
-0.02425578
],
[
-0.00228298,
-0.0004669,
-0.02411137
],
[
-0.00248893,
-0.00031511,
-0.02424733
],
[
-0.00044336,
0.00260392,
0.02390395
],
[
-0.00037671,
0.00303657,
0.02411369
],
[
-0.00054927,
0.00281078,
0.02366519
],
[
-0.00754292,
-0.00408134,
-0.03820066
],
[
0.00299981,
0.00199058,
-0.0241468
],
[
0.00315752,
0.00029736,
-0.02267349
],
[
0.0168496,
-0.0138852,
-0.03306243
],
[
0.00475051,
-0.00057536,
-0.02664893
],
[
0.19705959,
-0.03724327,
-0.03289313
],
[
-0.00968757,
0.00238708,
-0.00683237
],
[
0.00189011,
-0.00037959,
0.02185914
],
[
-0.00864844,
0.00039101,
0.046583
],
[
-0.00907382,
0.00311586,
-0.0250762
],
[
0.00165891,
-0.00297276,
-0.02498433
],
[
0.00154253,
-0.00146062,
-0.02642714
],
[
-0.00221465,
-0.00013299,
-0.02390545
],
[
-0.00196938,
-0.00035581,
-0.02397363
],
[
-0.00221972,
-0.00011169,
-0.02392681
],
[
-0.00229811,
-0.00055517,
-0.02355886
],
[
-0.00230104,
-0.00056385,
-0.02360702
],
[
-0.00229058,
-0.0005256,
-0.02356137
],
[
-0.00199006,
-0.00133802,
0.02478526
],
[
-0.00225997,
-0.00118696,
0.02481849
],
[
-0.00197581,
-0.00134685,
0.02483857
],
[
-0.00038514,
-0.00258799,
-0.02376666
],
[
-0.00000886,
-0.00266982,
-0.02378983
],
[
-0.00036667,
-0.00260596,
-0.02380213
],
[
-0.00247074,
0.00047308,
0.02387318
],
[
-0.00251298,
0.00045968,
0.02387022
],
[
-0.00251407,
0.00046032,
0.02387818
],
[
-0.00152019,
-0.00174223,
-0.0247901
],
[
-0.00152424,
-0.0017301,
-0.02480494
],
[
-0.00151211,
-0.00177501,
-0.02483677
],
[
-0.0016872,
-0.00172328,
0.02317139
],
[
-0.00196193,
-0.00172593,
0.02304336
],
[
-0.0017202,
-0.00172576,
0.02317773
],
[
-0.00021267,
-0.00206517,
-0.02478774
],
[
-0.00034392,
-0.00233895,
-0.02531222
],
[
-0.00022899,
-0.00213086,
-0.0248713
],
[
-0.00096409,
-0.00229716,
0.0238422
],
[
-0.00097516,
-0.00228924,
0.02381218
],
[
-0.00105662,
-0.00226478,
0.02385242
],
[
-0.00095655,
-0.00198426,
-0.02314474
],
[
-0.00081649,
-0.00187384,
-0.02302442
],
[
-0.00083346,
-0.00174044,
-0.02325641
],
[
0.00152094,
-0.00191781,
0.02422611
],
[
0.00204812,
-0.00183012,
0.02398354
],
[
0.00110302,
-0.00222954,
0.02488649
],
[
0.00265306,
-0.00186986,
-0.02211504
],
[
0.00070283,
-0.00199933,
-0.02307121
],
[
0.00221938,
-0.0002313,
-0.02347954
],
[
-0.0011021,
-0.00240027,
0.02477988
],
[
-0.00122341,
-0.00259925,
0.0246773
],
[
-0.00148959,
-0.00267896,
0.02546555
],
[
0.00242019,
-0.00240084,
-0.02405209
],
[
0.00260596,
-0.00119052,
-0.02390282
],
[
0.00280843,
-0.00123657,
-0.02485623
],
[
0.00224176,
-0.00667344,
0.02692156
],
[
0.00165008,
-0.0023644,
0.02540185
],
[
0.00224214,
-0.00661931,
0.02788965
],
[
-0.00871035,
0.01019199,
-0.01814796
],
[
0.00283512,
0.00012039,
-0.02403074
],
[
0.00890436,
0.0047395,
-0.02929654
],
[
-0.00040647,
-0.00171077,
0.02152098
],
[
0.00048233,
-0.00242266,
0.02194776
],
[
0.00044426,
-0.00244837,
0.02316049
],
[
-0.00179052,
0.00138166,
-0.02435697
],
[
-0.00204645,
0.00097313,
-0.02488287
],
[
-0.00160907,
0.00117669,
-0.02446222
],
[
-0.00227505,
0.0004669,
0.02423373
],
[
-0.00233201,
0.00049002,
0.0241249
],
[
-0.0023325,
0.00040123,
0.02409662
]
] |
[
[
4.730997464207901e-26,
2.1033988701169657e-28,
-3.431770620668069e-31
],
[
2.103397827880517e-28,
3.048277010210553e-26,
4.6064688090986916e-29
],
[
-3.431756176358194e-31,
4.6064688090986916e-29,
-7.661874873987431e-26
]
] | null | null | null | null | null | null | 0.698137
| 0.036581
| null |
CO_7069201367550302775902091
|
7069201367550302775902091385157019604901917141791397058121957325578605300442015966037583823873608804406460237863051576486634846801807189689353931059405580
|
503263808436113382618793194264622241962818385388037052186229742910154337574986208560291894532311745201600857114755880760600941299915247336739859727817117
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
12.82788731
]
] |
[
[
14.008752687,
10.050000201000001,
2.8499174616993788
],
[
14.008752687,
10.050000201000001,
7.125879855606421
],
[
14.008752687,
10.050000201000001,
11.401842249513463
],
[
6.091247313,
10.049999799,
1.4260449322076636
],
[
6.091247313,
10.049999799,
5.702007454393579
],
[
6.091247313,
10.049999799,
9.97796984830062
],
[
6.847304592,
7.723106013000001,
2.8499169485838864
],
[
6.847304592,
7.723106013000001,
7.125879342490929
],
[
6.847304592,
7.723106013000001,
11.401841736397971
],
[
7.723105812000001,
6.847304793,
3.5640261933006214
],
[
7.723105812000001,
6.847304793,
7.839988587207664
],
[
7.723105812000001,
6.847304793,
12.115951109393578
],
[
6.315004533,
8.826678825,
0.7119358157698017
],
[
6.285004479,
8.826678825,
4.987898209676844
],
[
6.285004479,
8.826678825,
9.263860603583884
],
[
6.847304793,
7.723105812000001,
1.4260449322076636
],
[
6.847304793,
7.723105812000001,
5.702007454393579
],
[
6.847304793,
7.723105812000001,
9.97796984830062
],
[
8.826678825,
6.285004479,
2.8499169485838864
],
[
8.826678825,
6.285004479,
7.125879470769801
],
[
8.826678825,
6.285004479,
11.401841864676843
],
[
10.049999799,
6.0912471120000005,
3.5640261933006214
],
[
10.049999799,
6.0912471120000005,
7.839988587207664
],
[
10.049999799,
6.0912471120000005,
12.115950981114706
],
[
6.285004479,
11.273321577,
0.7119358157698017
],
[
6.285004479,
11.273321577,
4.987898337955717
],
[
6.285004479,
11.273321577,
9.263860731862758
],
[
7.723106013000001,
6.847304592,
0.7119356874909286
],
[
7.723106013000001,
6.847304592,
4.987898081397971
],
[
7.723106013000001,
6.847304592,
9.263860603583884
],
[
11.273321577,
6.285004479,
2.8499170768627593
],
[
11.273321577,
6.285004479,
7.125879599048675
],
[
11.273321577,
6.285004479,
11.401841992955717
],
[
12.376893987000003,
6.847304592,
3.5640264498583676
],
[
12.376893987000003,
6.847304592,
7.83998884376541
],
[
12.376893987000003,
6.847304592,
12.115951365951325
],
[
10.050000201000001,
6.0912471120000005,
0.7119359440486748
],
[
10.050000201000001,
6.0912471120000005,
4.987898337955717
],
[
10.050000201000001,
6.0912471120000005,
9.263860860141632
],
[
11.273321175000001,
6.285004479,
1.4260451887654098
],
[
11.273321175000001,
6.285004479,
5.702007582672453
],
[
11.273321175000001,
6.285004479,
9.977969976579494
],
[
13.252695408000003,
7.723106013000001,
2.849917205141632
],
[
13.252695408000003,
7.723106013000001,
7.125879599048675
],
[
13.252695408000003,
7.723106013000001,
11.401841992955717
],
[
13.814995521000002,
8.826678423,
3.5640265781372404
],
[
13.814995521000002,
8.826678423,
7.839988972044282
],
[
13.814995521000002,
8.826678423,
12.115951494230199
],
[
12.376894188000001,
6.847304793,
0.7119359440486748
],
[
12.376894188000001,
6.847304793,
4.987898337955717
],
[
12.376894188000001,
6.847304793,
9.263860731862758
],
[
8.826678423,
6.28500468,
1.4260449322076636
],
[
8.826678423,
6.28500468,
5.702007454393579
],
[
8.826678423,
6.28500468,
9.97796984830062
],
[
6.28500468,
8.826678423,
3.5640261933006214
],
[
6.28500468,
8.826678423,
7.839988587207664
],
[
6.28500468,
8.826678423,
12.115951109393578
],
[
6.091247313,
10.050000201000001,
2.8499170768627593
],
[
6.091247313,
10.050000201000001,
7.125879599048675
],
[
6.091247313,
10.050000201000001,
11.401841992955717
],
[
6.847304592,
12.376893987000003,
1.4260453170442828
],
[
6.847304592,
12.376893987000003,
5.702007710951325
],
[
6.847304592,
12.376893987000003,
9.977970104858366
],
[
13.814995521000002,
11.273321175000001,
3.5640267064161133
],
[
13.814995521000002,
11.273321175000001,
7.839989228602028
],
[
13.814995521000002,
11.273321175000001,
12.11595162250907
],
[
14.008752687,
10.049999799,
1.4260453170442828
],
[
14.008752687,
10.049999799,
5.702007839230198
],
[
14.008752687,
10.049999799,
9.97797023313724
],
[
13.252695207,
12.376894188000001,
2.8499174616993788
],
[
13.252695207,
12.376894188000001,
7.125879855606421
],
[
13.252695207,
12.376894188000001,
11.401842249513463
],
[
12.376893987000003,
13.252695408000003,
3.5640268346949866
],
[
12.376893987000003,
13.252695408000003,
7.839989228602028
],
[
12.376893987000003,
13.252695408000003,
12.115951750787945
],
[
13.81499532,
11.273321577,
0.711936200606421
],
[
13.81499532,
11.273321577,
4.987898594513463
],
[
13.81499532,
11.273321577,
9.263860988420506
],
[
13.252695408000003,
12.376893987000003,
1.426045573602029
],
[
13.252695408000003,
12.376893987000003,
5.702008095787944
],
[
13.252695408000003,
12.376893987000003,
9.977970489694986
],
[
11.273321577,
13.81499532,
2.8499174616993788
],
[
11.273321577,
13.81499532,
7.125879855606421
],
[
11.273321577,
13.81499532,
11.401842249513463
],
[
10.049999799,
14.008752888,
3.5640265781372404
],
[
10.049999799,
14.008752888,
7.839988972044282
],
[
10.049999799,
14.008752888,
12.115951494230199
],
[
12.376894188000001,
13.252695207,
0.711936200606421
],
[
12.376894188000001,
13.252695207,
4.987898594513463
],
[
12.376894188000001,
13.252695207,
9.26386111669938
],
[
11.273321175000001,
13.814995521000002,
1.426045573602029
],
[
11.273321175000001,
13.814995521000002,
5.702007967509071
],
[
11.273321175000001,
13.814995521000002,
9.977970361416114
],
[
8.826678825,
13.814995521000002,
2.849917205141632
],
[
8.826678825,
13.814995521000002,
7.125879727327547
],
[
8.826678825,
13.814995521000002,
11.401842121234589
],
[
7.723105812000001,
13.252695408000003,
3.5640265781372404
],
[
7.723105812000001,
13.252695408000003,
7.839988972044282
],
[
7.723105812000001,
13.252695408000003,
12.115951494230199
],
[
10.050000201000001,
14.008752888,
0.711936200606421
],
[
10.050000201000001,
14.008752888,
4.987898594513463
],
[
10.050000201000001,
14.008752888,
9.26386111669938
],
[
8.826678423,
13.814995521000002,
1.4260453170442828
],
[
8.826678423,
13.814995521000002,
5.702007839230198
],
[
8.826678423,
13.814995521000002,
9.97797023313724
],
[
6.847304793,
12.376894389000002,
2.8499170768627593
],
[
6.847304793,
12.376894389000002,
7.125879599048675
],
[
6.847304793,
12.376894389000002,
11.401841992955717
],
[
6.285004479,
11.273321175000001,
3.5640263215794943
],
[
6.285004479,
11.273321175000001,
7.83998884376541
],
[
6.285004479,
11.273321175000001,
12.115951237672451
],
[
7.723106013000001,
13.252695408000003,
0.7119359440486748
],
[
7.723106013000001,
13.252695408000003,
4.987898337955717
],
[
7.723106013000001,
13.252695408000003,
9.263860860141632
],
[
13.252695207,
7.723105611000001,
1.4260453170442828
],
[
13.252695207,
7.723105611000001,
5.702007710951325
],
[
13.252695207,
7.723105611000001,
9.97797023313724
],
[
13.814995521000002,
8.826678825,
0.7119360723275479
],
[
13.814995521000002,
8.826678825,
4.98789846623459
],
[
13.814995521000002,
8.826678825,
9.263860860141632
]
] |
[
true,
true,
true
] |
C120
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 120
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__75"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4755976940197473628690775
|
4755976940197473628690775527702712088310886813517628066199036738857983029590968620334709738517125054695163972894947466324040430078868563474120945772187367
| 2025-04-17T18:37:27
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342367
|
[
[
0.00044729,
-0.00059133,
1.24406627
],
[
-0.01470996,
0.01877651,
0.01860028
],
[
0.01491578,
0.01897142,
0.02092434
],
[
-0.00962758,
-0.02399407,
0.01860135
],
[
0.00898126,
-0.02383526,
0.01635234
],
[
0.00162348,
-0.00005646,
0.00045045
],
[
-0.02513354,
0.00271363,
0.01852773
],
[
0.00058952,
0.00069707,
0.00497674
],
[
0.0257425,
0.00292626,
0.01859121
],
[
0.00058023,
-0.000644,
0.00023223
],
[
0.00065176,
-0.00192748,
-0.00052901
],
[
-0.00055198,
-0.00167977,
-0.00103203
],
[
0.00075516,
-0.00055549,
-0.00057945
],
[
-0.00115129,
-0.00019466,
-0.00027687
],
[
0.00160858,
0.00005076,
0.00048854
],
[
0.00047601,
-0.00038261,
-0.00045018
],
[
0.00045132,
0.00062642,
-0.00039943
],
[
0.00007461,
0.00016119,
-0.00057333
],
[
0.06869742,
0.0384375,
0.02569009
],
[
-0.69029672,
1.12721204,
0.02515164
],
[
0.0299951,
0.01882541,
0.00969271
],
[
-0.00060799,
-0.00145889,
-0.00052033
],
[
0.03308659,
-0.09440359,
0.0144827
],
[
-0.03078555,
-0.01941705,
-0.00970459
],
[
-0.0683429,
-0.04353057,
-0.02538076
],
[
0.07084206,
-0.07984201,
-0.01491216
],
[
0.00164958,
-0.00541016,
-0.00055812
],
[
0.0574443,
-0.0316079,
-0.22034634
],
[
0.01141757,
-0.01486273,
-0.00725205
],
[
-0.05980169,
-0.0330059,
-0.22059366
],
[
-0.00066875,
0.06798548,
-0.22025547
],
[
0.00184749,
-0.01039901,
-0.00066238
],
[
-0.00294926,
0.00136358,
-0.00033123
],
[
0.00878261,
0.00549344,
-0.00788462
],
[
-0.00952316,
0.00653343,
-0.00770281
],
[
-0.00040567,
-0.0023931,
-0.00015809
],
[
-0.00046304,
0.00038928,
0.00492697
],
[
-0.00051605,
0.00024299,
-0.00073846
],
[
0.00019911,
0.00024525,
0.00527158
],
[
-0.00000778,
0.00045253,
0.00477109
],
[
-0.00001013,
0.00072132,
0.00001274
],
[
-0.00089727,
0.00130517,
-0.00049469
],
[
-0.00058572,
0.00046237,
-0.00003922
],
[
-0.00025253,
0.00019594,
-0.00017072
],
[
-0.00008195,
-0.00008237,
-0.00083332
],
[
0.10622152,
-0.17681136,
-0.00026546
],
[
0.26658892,
-0.26988024,
-0.06884865
],
[
0.00569296,
-0.01061198,
-0.00756741
],
[
-0.00540561,
0.0063036,
0.00408393
],
[
0.10382701,
-0.3043918,
0.0433577
],
[
-0.00246145,
0.00375343,
-0.00060646
],
[
-0.00277352,
0.00701451,
-0.00402932
],
[
0.00669874,
-0.01118848,
-0.00081006
],
[
0.0053752,
-0.01039977,
0.00786741
],
[
0.07038194,
-0.041172,
-0.05480717
],
[
-0.00186189,
0.00047369,
0.06699301
],
[
-0.07049297,
-0.04116951,
-0.0541823
],
[
0.00070288,
0.08125542,
-0.05439846
],
[
0.00104727,
0.00243254,
-0.0692262
],
[
-0.00143087,
0.0020593,
-0.00148253
],
[
-0.00109798,
-0.00013279,
-0.00162969
],
[
-0.00095067,
0.00143386,
-0.00189396
],
[
0.00121821,
-0.0000569,
-0.00153811
],
[
-0.02735854,
0.0161076,
-0.05103756
],
[
-0.00008791,
0.00307496,
-0.00212773
],
[
0.02650946,
0.01634109,
-0.05082156
],
[
-0.00054702,
-0.03102903,
-0.05127443
],
[
-0.00172476,
-0.00057183,
-0.00126179
],
[
0.00143672,
-0.0009702,
-0.00150754
],
[
-0.00229096,
-0.00083926,
-0.00167107
],
[
0.00183945,
-0.00056231,
-0.00189355
],
[
-0.00046305,
0.0023613,
-0.00172748
],
[
0.00021619,
-0.0010257,
0.00052631
],
[
-0.00245198,
0.00028544,
-0.02797468
],
[
-0.0005887,
-0.00083207,
-0.00221681
],
[
0.00068148,
0.00059767,
0.00146614
],
[
0.00071499,
0.00190544,
0.02737796
],
[
-0.00139197,
0.00210643,
-0.00018371
],
[
-0.00097467,
-0.00006316,
-0.00144096
],
[
-0.00109954,
0.00151658,
0.00004257
],
[
0.00122898,
-0.00002861,
0.00224397
],
[
0.00009466,
-0.00052418,
-0.30501758
],
[
0.00166393,
-0.00013355,
0.00121686
],
[
-0.00026186,
0.00037815,
0.00110131
],
[
-0.0006839,
0.00057276,
0.00121927
],
[
0.00204491,
0.00033287,
0.0013324
],
[
-0.00047995,
-0.00088057,
0.0013353
],
[
0.00086422,
-0.00165016,
0.00124593
],
[
0.00009667,
-0.00122289,
0.00112411
],
[
-0.00008561,
-0.00175127,
0.00122828
],
[
0.00095046,
-0.00041685,
0.00113131
],
[
-0.0023509,
0.00451001,
0.00032922
],
[
0.00079967,
-0.00029774,
0.00397131
],
[
0.00077859,
-0.00143226,
0.00026511
],
[
0.00099944,
-0.0014534,
-0.00169306
],
[
0.00002807,
-0.00096904,
-0.00369127
],
[
-0.00005981,
-0.00109056,
-0.00126221
],
[
0.00092665,
-0.0015336,
0.00176889
],
[
0.0009292,
-0.00162813,
0.00027353
],
[
-0.00101747,
0.00196484,
-0.00432312
],
[
0.10030603,
-0.17825158,
-0.01011386
],
[
-0.00047184,
-0.00170575,
-0.00886188
],
[
0.00376776,
-0.00078319,
-0.00776537
],
[
-0.00584448,
0.00242032,
-0.00619523
],
[
0.00032802,
0.00275615,
0.00128412
],
[
0.00017125,
0.00493157,
-0.00814286
],
[
-0.00077822,
0.00342643,
-0.00096133
],
[
-0.00113217,
0.00263119,
-0.00776522
]
] |
[
[
-2.532634499575027e-26,
3.8387912822421625e-27,
6.419195741876746e-27
],
[
3.8387905597803836e-27,
2.366013048695494e-27,
-1.5666228611045132e-26
],
[
6.4191967596999345e-27,
-1.566623230103274e-26,
-1.2652948746798378e-28
]
] | null | null | null | null | null | null | 1.322025
| 0.058297
| null |
CO_5394329982660457375677491
|
5394329982660457375677491072003452329717783500666169709334051483896766821581261146661755721537614445311844311494903587512789975595387721522297306027576577
|
5490952195630104680637247682697725282489725575686207555356696590324569049120143880680857000923102896314896726869957667147573637323915364596383651719115790
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3234423745414285
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.5278830212014807,
1.424834369184316,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2520"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4755154870695678345965695
|
475515487069567834596569543522588555991512968898584075995522833830946769709676345879038307604743209833353023577989141402529065326460164270419724112633444
| 2025-04-16T18:27:49
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -490.979366
|
[
[
-1.32672996,
0.03309342,
0.02472258
],
[
0.09945593,
-0.02427043,
-0.01584313
],
[
0.09328428,
0.0354459,
0.0203137
],
[
0.00023697,
0.07561804,
-0.02463297
],
[
0.0058772,
-0.00291995,
0.00018152
],
[
-0.00256475,
-0.08354552,
0.02563185
],
[
0.00062717,
0.03154543,
-0.00906233
],
[
-0.0025634,
-0.03267669,
0.01003541
],
[
0.01558253,
0.0060282,
-0.0043413
],
[
0.00022256,
0.00072931,
0.0827355
],
[
0.00388617,
-0.00606852,
0.00231819
],
[
-0.00055077,
-0.00869885,
-0.08241532
],
[
0.00128193,
-0.00023824,
0.00431973
],
[
-0.00010031,
-0.00378196,
-0.00089116
],
[
-0.00267307,
-0.00503271,
0.00083333
],
[
-0.00393373,
-0.0004308,
-0.00284174
],
[
-0.00205698,
-0.00344239,
-0.00149848
],
[
0.11023452,
0.18120182,
0.00220069
],
[
0.00809161,
0.01076764,
0.02613676
],
[
-0.00264621,
-0.00769925,
-0.03166639
],
[
0.00781973,
0.00688495,
0.00025352
],
[
-0.00605772,
-0.005811,
0.00067275
],
[
-0.00020549,
-0.00563288,
-0.00265634
],
[
0.10958901,
0.30118556,
-0.04087758
],
[
0.00505021,
0.01205587,
0.00957244
],
[
0.11043709,
0.18032727,
0.00129999
],
[
0.26361291,
0.26879146,
0.06423337
],
[
0.31406285,
0.06090562,
0.04034351
],
[
0.36716348,
-0.08868232,
-0.06467674
],
[
0.0102468,
0.00356913,
-0.00024867
],
[
0.21176946,
-0.00056205,
-0.00129766
],
[
-0.00441562,
0.00310579,
-0.00318805
],
[
-0.00785197,
0.00258337,
-0.03203066
],
[
0.01321814,
-0.00107342,
0.00900363
],
[
-0.00776185,
-0.0014153,
-0.00066465
],
[
0.01346099,
0.00206028,
0.0258395
],
[
0.21259434,
0.00089581,
-0.00338119
],
[
-0.00514729,
0.00031183,
0.00071899
],
[
-0.00805235,
0.0045873,
-0.08334237
],
[
-0.00345413,
0.00030057,
-0.00180905
],
[
-0.0029135,
0.00202415,
-0.00127802
],
[
-0.00301417,
0.00683833,
0.00217135
],
[
-0.00252961,
-0.00252831,
-0.00317482
],
[
0.00083266,
0.001491,
0.00386484
],
[
0.00041474,
0.00029981,
0.08148168
],
[
0.01318348,
0.01072624,
-0.00443734
],
[
-0.07399765,
0.04061309,
0.02540139
],
[
0.08130537,
0.06870635,
0.02036919
],
[
-0.02881872,
0.0146146,
0.00918201
],
[
0.00086749,
0.00667245,
-0.00033776
],
[
0.02612237,
0.09294353,
-0.01608635
],
[
0.02798025,
-0.01549127,
-0.01001673
],
[
0.06506049,
-0.03703099,
-0.02547011
],
[
-0.69553346,
-1.12989127,
-0.02567051
]
] |
[
[
-2.22701975425425e-25,
2.7464051851487926e-27,
1.0560513879057193e-28
],
[
2.746402873501801e-27,
5.428073930331818e-28,
-1.989351732403674e-26
],
[
1.056048096019425e-28,
-1.9893523814578137e-26,
-1.9850874687615999e-29
]
] | null | null | null | null | null | null | 1.327373
| 0.119251
| null |
CO_1164809970207902313738633
|
11648099702079023137386336260298737512763237028626113256203876869625207835920888423490594864025395560937371020538427596669244876956900099769619549194592618
|
9496253807322153131690837761526055917583431248204017376552159651409859090900959178342505028823451655182687337533300193111516630364898613892665517273800782
|
[
[
7.58032577,
0,
0
],
[
3.79016289,
6.56475469,
0
],
[
3.79016289,
2.18825156,
6.18931008
]
] |
[
[
1.293387627505029,
0.7294171583233124,
0.5157758193689664
],
[
3.790162885833333,
0.7294171583233124,
0.5157758193689664
],
[
6.316938117232247,
0.7294171583233124,
0.5157758193689664
],
[
2.526775233898914,
2.9176687654216775,
0.5157758193689664
],
[
5.053550541101086,
2.9176687654216775,
0.5157758193689664
],
[
7.5803257725,
2.9176687654216775,
0.5157758193689664
],
[
3.7901628512650376,
5.105920306872495,
0.5157758193689664
],
[
6.3169381584672095,
5.105920306872495,
0.5157758193689664
],
[
8.843713389866123,
5.105920306872495,
0.5157758193689664
],
[
2.5267752338989142,
1.4588343595783229,
2.578879220631034
],
[
5.053550541101086,
1.4588343595783229,
2.578879220631034
],
[
7.5803257725,
1.4588343595783229,
2.578879220631034
],
[
3.7901628891666665,
3.6470859666766877,
2.578879220631034
],
[
6.316938196368839,
3.6470859666766877,
2.578879220631034
],
[
8.843713427767753,
3.6470859666766877,
2.578879220631034
],
[
5.05355050653279,
5.835337508127505,
2.578879220631034
],
[
7.580325813734962,
5.835337508127505,
2.578879220631034
],
[
10.107101045133875,
5.835337508127505,
2.578879220631034
],
[
3.7901628512650376,
2.1882515389508175,
4.641982560000001
],
[
6.3169381584672095,
2.1882515389508175,
4.641982560000001
],
[
8.843713389866123,
2.1882515389508175,
4.641982560000001
],
[
5.05355050653279,
4.376503146049182,
4.641982560000001
],
[
7.580325813734962,
4.376503146049182,
4.641982560000001
],
[
10.107101045133875,
4.376503146049182,
4.641982560000001
],
[
6.316938123898914,
6.5647546875,
4.641982560000001
],
[
8.843713431101085,
6.5647546875,
4.641982560000001
],
[
11.3704886625,
6.5647546875,
4.641982560000001
],
[
0,
0,
0
],
[
2.526775231398914,
0,
0
],
[
5.053550538601086,
0,
0
],
[
1.2633876173661236,
2.1882515414508177,
0
],
[
3.790162848765038,
2.1882515414508177,
0
],
[
6.316938155967209,
2.1882515414508177,
0
],
[
2.526775272633876,
4.376503148549182,
0
],
[
5.05355050403279,
4.376503148549182,
0
],
[
7.580325811234962,
4.376503148549182,
0
],
[
1.2633876173661236,
0.7294171793724947,
2.063103339368966
],
[
3.790162848765038,
0.7294171793724947,
2.063103339368966
],
[
6.316938155967209,
0.7294171793724947,
2.063103339368966
],
[
2.526775234732247,
2.9176687208233125,
2.063103339368966
],
[
5.053550466131162,
2.9176687208233125,
2.063103339368966
],
[
7.580325773333333,
2.9176687208233125,
2.063103339368966
],
[
3.79016289,
5.105920327921677,
2.063103339368966
],
[
6.3169381213989135,
5.105920327921677,
2.063103339368966
],
[
8.843713428601086,
5.105920327921677,
2.063103339368966
],
[
2.526775272633876,
1.4588343806275053,
4.126206740631034
],
[
5.05355050403279,
1.4588343806275053,
4.126206740631034
],
[
7.580325811234962,
1.4588343806275053,
4.126206740631034
],
[
3.79016289,
3.6470859220783227,
4.126206740631034
],
[
6.316938121398914,
3.6470859220783227,
4.126206740631034
],
[
8.843713428601086,
3.6470859220783227,
4.126206740631034
],
[
5.053550545267752,
5.835337529176687,
4.126206740631034
],
[
7.580325776666666,
5.835337529176687,
4.126206740631034
],
[
10.122101070423932,
5.861318267985378,
4.126206740631034
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1986"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4755325001114205128252313
|
4755325001114205128252313057051596890445379148606227980167033343661206147857905858050859529380012468185812831225369407592615466595651898311420058854885014
| 2025-04-16T18:41:33
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.516696
|
[
[
-0.01325686,
0.0509093,
-0.42972886
],
[
0.01345495,
0.05098346,
-0.01355129
],
[
-0.00794067,
0.03628977,
-0.00045176
],
[
0.00000714,
0.02325283,
-0.00045331
],
[
0.00773269,
0.03606276,
-0.01358274
],
[
0.17237408,
-0.39554113,
0.00222555
],
[
-0.17236266,
-0.39547472,
-0.00051596
],
[
0.02042561,
0.03279712,
-0.00012515
],
[
0.0000744,
0.0226101,
-0.00013107
],
[
-0.0205178,
0.03287408,
-0.00043652
],
[
-0.00901722,
0.03370631,
0.00218249
],
[
0.00906903,
0.03362032,
-0.00042317
],
[
-0.0038989,
0.03399246,
-0.00013211
],
[
0.00004918,
0.02673665,
-0.00012832
],
[
0.00379283,
0.03404245,
-0.00043807
],
[
-0.00902704,
-0.03270227,
0.01018917
],
[
0.009083,
-0.03269074,
-0.0140545
],
[
-0.00521315,
-0.03560205,
0.00151451
],
[
0.00008695,
-0.02691433,
0.00150536
],
[
0.00507583,
-0.03573491,
-0.01397608
],
[
-0.1111258,
-0.12009586,
0.18381352
],
[
0.11126475,
-0.11466503,
0.01102127
],
[
0.00439446,
-0.03927962,
-0.00033132
],
[
0.00002696,
-0.02393207,
-0.0003956
],
[
-0.00456948,
-0.03917688,
0.01130449
],
[
0.07938696,
-0.1098872,
0.00189144
],
[
-0.07933705,
-0.10990102,
0.00063805
],
[
-0.00804126,
-0.03908005,
-0.00007081
],
[
0.0000606,
-0.02382416,
-0.00008202
],
[
0.00793533,
-0.03912415,
0.00061108
],
[
0.00030821,
0.04441966,
-0.01361219
],
[
-0.0028974,
0.02668441,
0.00205896
],
[
0.00628511,
0.03389154,
-0.00035244
],
[
-0.0063541,
0.03379901,
0.00206386
],
[
0.00265219,
0.0267751,
-0.0135573
],
[
-0.00021737,
-0.79131348,
-0.01330675
],
[
-0.04032915,
-0.00974396,
0.00204305
],
[
0.00323509,
0.02517233,
-0.00035124
],
[
-0.00314484,
0.02506446,
0.00207233
],
[
0.04046671,
-0.00934283,
-0.01362626
],
[
-0.00002553,
0.05692408,
-0.00037177
],
[
0.01049074,
0.01323199,
0.00007656
],
[
0.00926584,
0.03602419,
0.00001463
],
[
-0.00930301,
0.03594704,
0.0000754
],
[
-0.01043296,
0.01332135,
-0.00038405
],
[
-0.00500994,
-0.04464284,
0.18302632
],
[
0.00191617,
-0.02796205,
-0.01474317
],
[
0.00912342,
-0.03438136,
0.00164031
],
[
-0.00921861,
-0.0343159,
-0.01480992
],
[
0.00319509,
-0.0251591,
0.18336397
],
[
0.00000352,
1.88263005,
-0.01460212
],
[
-0.01330666,
0.05208513,
-0.00018498
],
[
0.00345006,
-0.02182694,
0.00015129
],
[
-0.00347583,
-0.02170995,
-0.00016044
],
[
0.01333121,
0.05204289,
-0.01490891
],
[
0.00002191,
-0.04740228,
-0.00043927
],
[
-0.00679833,
-0.02788625,
0.00085532
],
[
0.00666672,
-0.03434206,
-0.00035902
],
[
-0.00671648,
-0.03429394,
0.00085813
],
[
0.00683137,
-0.02794172,
-0.00041854
]
] |
[
[
-3.130282575371514e-26,
7.157954928903513e-39,
7.617278654369042e-36
],
[
7.157954928903513e-39,
1.0983596475428742e-25,
-4.310105614346694e-34
],
[
7.617278654369042e-36,
-4.310105614346694e-34,
4.756133837678043e-27
]
] | null | null | null | null | null | null | 1.882687
| 0.112161
| null |
CO_5144140395900708570316785
|
5144140395900708570316785904136129422861613807018982329879760568930935571310267137509663731027138654249431542796339134951100632125818426913654826405196478
|
3140557272436871655447088983901818804668474804282803098409929235973782862962056286118847413912243692321786927212889431209515206261505298937318818639407766
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.8155846493663566,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1029"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1023760333571232232739385
|
10237603335712322327393853038356963890457379839715053371845830979944735750107837123983757416704616275156747046437768337191838175150852287170976272956088468
| 2025-04-17T18:48:22
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.25601
|
[
[
0.0333616,
-0.00220739,
-0.35952036
],
[
-0.01543183,
0.01669042,
-0.01782447
],
[
0.25362677,
-0.39243833,
0.00045859
],
[
0.03344453,
0.00268034,
-0.01795381
],
[
0.03011706,
0.00061574,
0.00843545
],
[
-0.011023,
0.01129839,
-0.00063003
],
[
-0.01450547,
-0.11373338,
-0.00063564
],
[
0.03221301,
-0.00337391,
-0.00062489
],
[
0.01829908,
0.00221051,
0.00021635
],
[
0.04069698,
-0.01918927,
0.00013469
],
[
0.04308734,
0.00995095,
-0.00002573
],
[
0.01750787,
-0.00062721,
0.00013588
],
[
0.01663671,
-0.00089402,
0.00841863
],
[
0.04226402,
0.0186135,
-0.00062871
],
[
0.04519209,
-0.0137923,
-0.00064485
],
[
0.0160197,
0.00173124,
-0.00062886
],
[
-0.04181289,
0.00260456,
0.14178936
],
[
-0.25354527,
-0.39251653,
-0.00236359
],
[
0.0154705,
0.01669145,
0.00140904
],
[
-0.02968475,
-0.00221309,
-0.04456793
],
[
-0.03214313,
-0.0035438,
0.0015323
],
[
0.01449254,
-0.11380962,
0.00087138
],
[
0.01105217,
0.01131218,
0.00029187
],
[
-0.03024303,
0.0008734,
-0.02093303
],
[
-0.01751871,
-0.00062782,
-0.0002474
],
[
-0.04307278,
0.00994463,
0.00001893
],
[
-0.0407074,
-0.01926574,
-0.0001682
],
[
-0.01829106,
0.00213442,
-0.00061752
],
[
-0.01585587,
0.00182343,
0.00153292
],
[
-0.0450886,
-0.01380229,
0.00087156
],
[
-0.04233413,
0.01852138,
0.00029157
],
[
-0.01687338,
-0.00122915,
-0.02090616
],
[
0.002606,
0.02455588,
0.16916767
],
[
0.00562834,
0.02370723,
-0.00606
],
[
0.00000911,
2.16682689,
0.00172049
],
[
-0.00535361,
0.02378673,
0.00005198
],
[
-0.00001531,
0.02728318,
0.00005949
],
[
0.01587038,
0.00687238,
-0.00032998
],
[
0.00004351,
0.0994719,
0.00003295
],
[
-0.01583433,
0.00674258,
0.00143516
],
[
0.00002616,
0.02285874,
0.00169429
],
[
-0.01605248,
0.06088642,
-0.00011857
],
[
0.0000102,
0.01402124,
-0.00001233
],
[
0.01609836,
0.06090819,
0.00003253
],
[
-0.00031779,
0.02596844,
-0.00606013
],
[
0.00365197,
0.0059117,
0.00015002
],
[
-0.00001545,
0.09941476,
-0.00012196
],
[
-0.00371162,
0.0061628,
-0.0003319
],
[
-0.00039349,
-0.02663076,
-0.0060776
],
[
0.00196073,
-0.02276313,
0.00013465
],
[
-0.00001958,
-0.87162715,
-0.0001346
],
[
-0.00209939,
-0.02291335,
-0.00032688
],
[
-0.0000499,
-0.02878622,
0.00169562
],
[
0.00451215,
-0.00829242,
-0.00012721
],
[
0.00000448,
-0.09602063,
-0.00001231
],
[
-0.00454397,
-0.0082028,
0.00003454
],
[
-0.00001565,
-0.02331986,
0.00005035
],
[
-0.01641734,
-0.06143656,
-0.0003315
],
[
-0.00003909,
-0.01480025,
0.0000344
],
[
0.01637604,
-0.06140171,
0.00143068
],
[
0.00259899,
-0.02192201,
0.16912308
],
[
0.02393219,
-0.0030994,
-0.00599182
],
[
-0.00006683,
-0.43529918,
0.00165539
],
[
-0.02373348,
-0.0032963,
0.00004614
]
] |
[
[
5.626723455411868e-26,
-2.2966641286236183e-35,
-5.410152366451417e-35
],
[
-2.2966641286236183e-35,
2.916840628903756e-25,
2.0671460203120339e-38
],
[
-5.409309357202463e-35,
2.069366370305317e-38,
3.439529094792153e-27
]
] | null | null | null | null | null | null | 2.166828
| 0.113371
| null |
CO_3014240155402899418320827
|
3014240155402899418320827408248609694141239505907203942758476213127782158962904917324286414868439520845592566911139911167772987015730345028071776716229917
|
12147758208233633701447013273566414160345988759924572620141953584299397495633793239824298515745963203165138275207935003563716059283249579973243097292512614
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0,
10.080000054000001
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0063102243519557,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__364"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1067592108707815978785711
|
10675921087078159787857119984438336937677780402596465324398025139135949297543205846175050123669431834186765256072993784410781713009807501103369084077868507
| 2025-04-16T20:42:25
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.516199
|
[
[
0.02787336,
0.11359487,
-0.43026141
],
[
0.02511647,
-0.04951083,
-0.01360226
],
[
-0.0196858,
0.02406972,
-0.00045934
],
[
-0.00257573,
0.03214069,
-0.00045729
],
[
-0.01933626,
0.03904149,
-0.01357369
],
[
0.00101575,
0.02345856,
0.00219123
],
[
0.00076725,
0.04061647,
-0.00044422
],
[
-0.00686016,
0.02697493,
-0.00012832
],
[
0.00728453,
0.032018,
-0.00012942
],
[
-0.00698257,
0.03681444,
-0.00043017
],
[
0.02614275,
-0.07687525,
0.00220193
],
[
0.02666516,
0.13805211,
-0.00036028
],
[
-0.01899061,
0.03654101,
-0.00012697
],
[
-0.00254007,
0.03228767,
-0.00013032
],
[
-0.01995097,
0.02719909,
-0.00042788
],
[
-0.69795133,
-0.25893826,
0.01044426
],
[
-0.5971545,
0.12570534,
-0.01396021
],
[
0.0042357,
-0.0523621,
0.00156974
],
[
0.00675171,
-0.03216291,
0.00149575
],
[
0.00423312,
-0.01104921,
-0.01419379
],
[
-0.01426797,
-0.02441726,
0.18426816
],
[
-0.01437172,
-0.04418805,
0.01134425
],
[
-0.00481637,
-0.02430533,
-0.00039434
],
[
0.00988873,
-0.03217608,
-0.00037658
],
[
-0.00532571,
-0.03934231,
0.01116829
],
[
0.00118091,
-0.02343921,
0.00203959
],
[
0.00106603,
-0.04052163,
0.00062917
],
[
-0.00487869,
-0.02824686,
-0.00007248
],
[
0.0124899,
-0.03198119,
-0.00008697
],
[
-0.00500127,
-0.03551402,
0.00062989
],
[
1.86011779,
0.10482218,
-0.01539654
],
[
-0.13437138,
0.02056404,
0.00204293
],
[
-0.00757507,
0.0352381,
-0.00035153
],
[
-0.00770188,
0.02910793,
0.00205987
],
[
-0.14452506,
0.0447802,
-0.01357549
],
[
-0.01056668,
0.03197759,
-0.01356876
],
[
0.00879258,
0.02536951,
0.00207566
],
[
-0.00541341,
0.03815465,
-0.00035343
],
[
-0.00493701,
0.02547629,
0.00206323
],
[
0.00900343,
0.03905635,
-0.01359468
],
[
-0.01036456,
0.03189867,
-0.00038424
],
[
0.00896007,
0.03373642,
0.00006419
],
[
-0.00530301,
0.04057947,
0.00001466
],
[
-0.00517707,
0.02315089,
0.00007061
],
[
0.00876423,
0.03013293,
-0.00037907
],
[
-0.32571385,
-0.03272603,
0.1849336
],
[
0.01132785,
0.00676217,
-0.01490699
],
[
0.00704005,
-0.03503669,
0.00167347
],
[
0.00702548,
-0.02928988,
-0.01471438
],
[
0.01365877,
-0.0690123,
0.18324275
],
[
-0.00650808,
-0.03172524,
-0.0148508
],
[
0.00662971,
-0.0292414,
-0.00017412
],
[
-0.00214418,
-0.03782563,
0.00016062
],
[
-0.00191443,
-0.02591373,
-0.00016709
],
[
0.00636826,
-0.03478996,
-0.01484859
],
[
-0.06414182,
-0.03138533,
-0.00039528
],
[
0.02542992,
-0.04222503,
0.0008264
],
[
0.01093113,
-0.04067698,
-0.00036063
],
[
0.01171738,
-0.0230153,
0.00090685
],
[
0.02656916,
-0.02142779,
-0.00047952
]
] |
[
[
-1.6143523173982398e-25,
-3.588151769172831e-27,
-7.058337023355528e-35
],
[
-3.588151769172831e-27,
3.3784816196974378e-25,
-4.797281990960427e-33
],
[
-7.059343655526767e-35,
-4.797281990960427e-33,
4.757023133192288e-27
]
] | null | null | null | null | null | null | 1.863133
| 0.111053
| null |
CO_6399939236338629546266677
|
6399939236338629546266677014340034441674582806284577694217952550904220773332572985423575775986596147105968292392685315838883623804456585542278618963819313
|
3083923558829928888576568451997227508657204845794090069835004050449976988714654421427690345306023003845802434820847684986597933427717359102879371481798800
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.202803379724341,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__892"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1067879481177855078693815
|
10678794811778550786938159600696895743210357517750226762339271107827453215259809101142125474927099317859035286056316285305366483602961898289582023475148450
| 2025-04-16T20:33:21
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.267472
|
[
[
0.08366815,
-1.1732504,
-0.00116992
],
[
0.02535988,
0.02390472,
-0.00002852
],
[
0.01893224,
0.00071833,
0.00025928
],
[
0.021382,
0.01680755,
-0.00003287
],
[
0.00445414,
-0.01009017,
0.00001663
],
[
0.02024855,
0.00286954,
-0.00140103
],
[
-0.03057848,
-0.03213863,
0.00577168
],
[
-0.20147547,
0.12497016,
-0.14252628
],
[
0.03596846,
0.00327963,
0.00028047
],
[
0.0089754,
-0.00572663,
0.00011216
],
[
0.02497981,
0.01309486,
-0.00009173
],
[
0.03370583,
-0.03503035,
0.00416002
],
[
0.03421568,
-0.00180883,
-0.00003187
],
[
0.03051995,
-0.00111963,
0.00000898
],
[
0.00432895,
-0.00165665,
0.00009788
],
[
0.03804064,
0.00330232,
-0.00139297
],
[
-0.03089418,
0.31698992,
-0.00002641
],
[
-0.02407374,
-0.00533485,
-0.00117007
],
[
-0.01953575,
-0.00622565,
-0.00006624
],
[
-0.0201848,
-0.04808327,
0.00026622
],
[
-0.00986682,
0.00738997,
-0.00141537
],
[
-0.02135757,
0.00190019,
-0.00009233
],
[
-0.25153756,
-0.13956833,
-0.13607678
],
[
-0.06180464,
0.00613602,
0.00419706
],
[
-0.03635303,
-0.01490896,
0.00009174
],
[
-0.00946053,
-0.00680847,
0.00026209
],
[
-0.00898566,
0.0395729,
0.00583714
],
[
-0.01811239,
-0.00510168,
-0.00015388
],
[
-0.03028812,
0.01124834,
0.00001181
],
[
-0.03094576,
-0.00591224,
-0.00002296
],
[
-0.00486574,
-0.0039491,
-0.00140251
],
[
-0.04656403,
-0.02111135,
0.00010812
],
[
-0.25678665,
0.41940634,
0.00053161
],
[
0.06420857,
0.00196163,
-0.00011751
],
[
-0.00045101,
0.01501972,
0.00050802
],
[
-0.00176828,
0.0193672,
0.01482717
],
[
0.01256146,
0.04113912,
-0.00692167
],
[
-0.00488496,
0.00051202,
-0.00018082
],
[
0.00088261,
0.01649333,
-0.00693511
],
[
0.67115533,
0.04248518,
0.29601029
],
[
-0.00146457,
0.01963638,
0.00055069
],
[
0.01191625,
0.04497939,
-0.00011156
],
[
0.00540621,
0.01450129,
0.00047863
],
[
-0.01460628,
0.02201271,
0.01481602
],
[
0.05904373,
0.12784914,
0.0005417
],
[
-0.01147773,
0.01416063,
0.00002028
],
[
0.0096431,
0.03085164,
0.00054111
],
[
-0.0033675,
0.02365479,
-0.00034228
],
[
-0.05112431,
0.08863129,
0.01726244
],
[
0.00691701,
-0.03002637,
0.00051072
],
[
0.00442903,
-0.00904466,
0.01721596
],
[
0.03089301,
-0.01672454,
0.03679452
],
[
-0.00456677,
-0.03506728,
-0.00127092
],
[
0.00066478,
0.00030359,
0.00020385
],
[
-0.01077207,
-0.01972544,
-0.00124543
],
[
-0.17921305,
-0.03138307,
-0.11693274
],
[
-0.00863529,
-0.01654143,
-0.00072874
],
[
0.00739986,
-0.0440807,
-0.0000153
],
[
0.00399365,
-0.01503993,
-0.00073488
],
[
-0.00575524,
-0.02301563,
0.00187
],
[
0.20583135,
0.33775722,
-0.00025929
],
[
-0.06660956,
-0.04212483,
0.00014231
],
[
0.00284181,
-0.02944774,
-0.00023284
],
[
-0.00419991,
-0.02286027,
-0.00117574
]
] |
[
[
1.8107501770167536e-25,
3.374141266352191e-28,
3.2022643701782536e-31
],
[
3.3741441227862157e-28,
1.9090734416997846e-25,
6.662342055733913e-35
],
[
3.202278163133185e-31,
6.661373527827734e-35,
3.3420151298348724e-27
]
] | null | null | null | null | null | null | 1.176231
| 0.089657
| null |
CO_1534399456423146710950986
|
153439945642314671095098654942820663112569612152134213098098927768180790038757424180445064523964961844168724397024719113053023860203479550949770299209015
|
1145684922031358249565242076353045251141802258808378975938117774906505784620776649855760520289782725077508377031793988730597191952920340235623948677961052
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.322547585461342,
4.482815631415013,
10.025259915000001
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1983"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4759164214081616490023143
|
47591642140816164900231432089779030745985278497141873433566377746836371753323119750221331947085295458890335153998595604763754133121616248502329528277944
| 2025-04-16T21:37:17
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.516206
|
[
[
0.0087897,
0.03844029,
-0.42980409
],
[
-0.01016824,
0.031403,
-0.01355893
],
[
0.00890043,
0.02542159,
-0.00045053
],
[
-0.00541453,
0.03812697,
-0.00044826
],
[
-0.005226,
0.02528967,
-0.013598
],
[
0.00875966,
0.03010203,
0.00217552
],
[
-0.01035145,
0.03191691,
-0.00043408
],
[
0.00887228,
0.03376387,
-0.00013032
],
[
-0.00523874,
0.04055671,
-0.0001339
],
[
-0.00516207,
0.02324374,
-0.00041806
],
[
-0.14418872,
0.04487535,
0.00217638
],
[
1.85987777,
0.10479441,
-0.0003696
],
[
-0.13446687,
0.02058501,
-0.00013028
],
[
-0.00753601,
0.03519278,
-0.00013359
],
[
-0.00769285,
0.02916922,
-0.00043958
],
[
0.00866615,
-0.07198552,
0.010181
],
[
-0.32072721,
-0.03567981,
-0.01404356
],
[
0.01116217,
0.00676744,
0.0015433
],
[
0.00711647,
-0.03499329,
0.00151049
],
[
0.00707001,
-0.02940799,
-0.01403606
],
[
0.00639789,
-0.04023771,
0.1838185
],
[
-0.00638978,
-0.03171064,
0.01122725
],
[
0.00659878,
-0.02936898,
-0.00037467
],
[
-0.00213107,
-0.0378617,
-0.00037191
],
[
-0.00204468,
-0.02592747,
0.01117282
],
[
0.02661074,
-0.02142006,
0.00202354
],
[
-0.06414119,
-0.03137371,
0.00063396
],
[
0.02534285,
-0.04221969,
-0.00006974
],
[
0.01097876,
-0.04064979,
-0.00007054
],
[
0.01171354,
-0.02304483,
0.00061584
],
[
0.02821614,
0.11396049,
-0.01359486
],
[
0.02499904,
-0.04928713,
0.00205064
],
[
-0.01969532,
0.02412514,
-0.00035289
],
[
-0.00262853,
0.0321185,
0.00206761
],
[
-0.01948223,
0.03934418,
-0.01356209
],
[
0.00079359,
0.02373361,
-0.01359567
],
[
0.00066424,
0.04046169,
0.00206641
],
[
-0.00680229,
0.02697051,
-0.00035183
],
[
0.00732786,
0.03192319,
0.0020627
],
[
-0.00675878,
0.03705246,
-0.01357271
],
[
0.02612936,
-0.07695031,
-0.00037366
],
[
0.02665281,
0.13801707,
0.00007266
],
[
-0.01895937,
0.03659889,
0.00001523
],
[
-0.00259908,
0.03228519,
0.00007655
],
[
-0.0198942,
0.02724427,
-0.00037758
],
[
-0.01926665,
-0.01615369,
0.18341478
],
[
-0.01442034,
-0.04421537,
-0.01486555
],
[
-0.00481128,
-0.024261,
0.00166199
],
[
0.00979016,
-0.03208252,
-0.01480419
],
[
-0.00018913,
-0.03655692,
0.18321419
],
[
0.00120046,
-0.02337253,
-0.01480766
],
[
0.00104884,
-0.04043494,
-0.00018211
],
[
-0.00483872,
-0.02829031,
0.00015648
],
[
0.01242905,
-0.03192359,
-0.00017374
],
[
-0.00498342,
-0.03546229,
-0.01475282
],
[
-0.69792369,
-0.25883651,
-0.00044828
],
[
-0.59715525,
0.1258059,
0.00084649
],
[
0.00430283,
-0.05240955,
-0.00037388
],
[
0.00663825,
-0.03217783,
0.00085667
],
[
0.00423789,
-0.0109944,
-0.0004358
]
] |
[
[
-1.6143435806463548e-25,
-3.587094469000203e-27,
-2.2206615759270555e-36
],
[
-3.587094469000203e-27,
3.3781797307200685e-25,
-1.8559653533507862e-34
],
[
-2.220160033752652e-36,
-1.8559653533507862e-34,
4.7564297015758384e-27
]
] | null | null | null | null | null | null | 1.862828
| 0.114121
| null |
CO_6900468535182921122716065
|
6900468535182921122716065203340153104239886754634661164655567282976231301955982275910209009098218237326942450856956838496585942819744928996874627399932345
|
8623106242074741171698303907053374709402479440103571035774895440916197575938041547106354349420838454152667631129120176912665578921551058683550200922544103
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.435606783724341,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__822"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4761208244719391805749884
|
4761208244719391805749884216626230974061216167920301061112006573156112417691943639878660795357269924460464325555455750283799432727542021469342057375657506
| 2025-04-16T16:07:10
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.262814
|
[
[
0.08514706,
-1.17402021,
0.00694481
],
[
0.03255227,
0.01153792,
-0.00049036
],
[
-0.00291957,
0.00647891,
-0.0005354
],
[
0.02998273,
0.01823497,
-0.00052427
],
[
-1.25085635,
-0.00391627,
-0.29305948
],
[
-0.02825695,
0.00175053,
-0.01443912
],
[
0.04090203,
0.00381981,
0.00033528
],
[
-0.04030678,
0.00119354,
-0.01519531
],
[
0.02394334,
0.00563445,
0.00696745
],
[
0.02970909,
0.01022181,
-0.00046454
],
[
-0.00162423,
-0.00139436,
-0.00053953
],
[
0.03112696,
0.00349599,
-0.00053622
],
[
0.03002119,
-0.00431601,
0.00017212
],
[
0.02409572,
0.00126819,
0.00011002
],
[
0.00366393,
0.00416363,
-0.00002285
],
[
0.03612027,
0.00183033,
0.00011163
],
[
-0.03331957,
0.31481655,
0.00124023
],
[
-0.03118566,
-0.01490932,
0.00072599
],
[
0.00304239,
-0.00116734,
0.00024559
],
[
-0.0299413,
-0.05890059,
-0.01691567
],
[
0.54722945,
0.00868478,
0.10728458
],
[
0.0274906,
-0.00316625,
-0.00162798
],
[
-0.04076876,
-0.00311027,
0.00123541
],
[
0.23312959,
-0.02808681,
-0.03431727
],
[
-0.02425324,
-0.01577117,
0.00122689
],
[
-0.02865508,
0.00114838,
0.0007147
],
[
0.00196711,
-0.00575908,
0.0002552
],
[
-0.03333106,
0.01450131,
-0.01720811
],
[
-0.0272054,
0.00807339,
-0.00020347
],
[
-0.02388876,
-0.00375648,
0.00001587
],
[
-0.0030737,
-0.00269164,
-0.00013028
],
[
-0.04490193,
-0.02682158,
-0.00050935
],
[
-0.26780349,
0.43608988,
-0.00518636
],
[
0.05869871,
0.02552322,
0.00004429
],
[
0.01203337,
0.0160627,
-0.00010608
],
[
-0.00227345,
0.00943659,
-0.00025064
],
[
0.2140929,
-0.07075241,
0.14241497
],
[
0.06328283,
0.02693724,
-0.00605122
],
[
-0.00737909,
0.01386572,
0.00133705
],
[
0.01769347,
0.01097291,
0.00000488
],
[
-0.00179921,
0.00482147,
0.00003892
],
[
0.01244746,
0.03395929,
-0.00026328
],
[
0.00486474,
0.01877246,
0.00002558
],
[
-0.00290318,
0.022694,
0.0011804
],
[
0.06247123,
0.12888709,
0.00145406
],
[
-0.00802732,
0.00576087,
-0.00010019
],
[
0.00925125,
0.02022011,
-0.00001014
],
[
-0.00468213,
0.02446904,
0.00002547
],
[
0.13746119,
0.20638883,
0.14224389
],
[
0.07657452,
-0.0564673,
-0.00598513
],
[
-0.01521575,
-0.01381279,
0.00131621
],
[
0.01283957,
-0.00783922,
0.00000651
],
[
-0.00985032,
-0.05563002,
-0.0049393
],
[
-0.01555511,
-0.02327693,
0.00008525
],
[
0.0065305,
-0.01560501,
-0.00010274
],
[
-0.00950074,
-0.01281148,
-0.00027158
],
[
-0.00790834,
-0.00217743,
0.00137962
],
[
0.0052301,
-0.03406005,
-0.00010973
],
[
0.00043324,
-0.01918402,
-0.00001099
],
[
-0.00981946,
-0.02306806,
0.0000285
],
[
0.20388408,
0.33765166,
0.00003735
],
[
-0.06169004,
-0.03271437,
-0.00027236
],
[
0.00130293,
-0.01959624,
0.00003232
],
[
-0.01031987,
-0.02458485,
0.0011379
]
] |
[
[
1.0698068533186303e-25,
5.735614575412534e-27,
2.0869681847224863e-30
],
[
5.735615519629722e-27,
3.1114078158123342e-25,
6.403761968769118e-38
],
[
2.0869826219803426e-30,
6.408479867868869e-38,
3.340102615954118e-27
]
] | null | null | null | null | null | null | 1.284734
| 0.105223
| null |
CO_3443744017246529787554444
|
3443744017246529787554444715170749388514228708238058141038276318529783536005777099947323419081866413962887191630451201975862032796747509288006007499246755
|
9493881578011853620324308576978996329108629485499218019412639941090699810749943651526761855816961437460756527437204775011263057865185048175458388984806282
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0532787859536712,
3.44650537,
10.074740085
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__653"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4786602650087610980229381
|
478660265008761098022938168928498588825312914287878718903215014760490477890523778934512313050643046010342588038691602873797822655746804991935999612946979
| 2025-04-16T21:52:07
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.243823
|
[
[
0.09115193,
-1.17308481,
-7.4e-7
],
[
-0.00579154,
0.02973541,
-5.2e-7
],
[
-0.01505428,
-0.11526785,
-5.2e-7
],
[
0.02875208,
0.01772621,
-5.2e-7
],
[
0.01015228,
-0.00377543,
-4.1e-7
],
[
0.03411598,
-0.01660779,
-5.2e-7
],
[
0.05628443,
0.0117711,
-5.2e-7
],
[
-0.00198552,
-0.00384113,
-5.2e-7
],
[
0.01426171,
-0.00020839,
-4.1e-7
],
[
0.03640234,
0.01738155,
-5.2e-7
],
[
0.0473919,
-0.01161615,
-5.2e-7
],
[
0.02090082,
-0.00214402,
-5.2e-7
],
[
0.03700309,
-0.00919176,
-4.1e-7
],
[
-0.01142487,
0.01305359,
-5.2e-7
],
[
0.24329093,
-0.39040201,
-5.2e-7
],
[
0.05374811,
0.00486209,
-5.2e-7
],
[
-0.04028761,
0.31448599,
5e-7
],
[
0.00951976,
-0.12323313,
5e-7
],
[
0.01061386,
0.00610889,
4.9e-7
],
[
-0.02459827,
-0.04013527,
4.9e-7
],
[
-0.01230603,
0.01139173,
5.2e-7
],
[
-0.03628762,
0.01205691,
5.2e-7
],
[
-0.05462642,
-0.02046969,
5.2e-7
],
[
0.00982464,
-0.02620617,
5.2e-7
],
[
-0.01404763,
-0.01306501,
5.2e-7
],
[
-0.03907349,
-0.01411777,
5.2e-7
],
[
-0.04388842,
0.02075985,
5.2e-7
],
[
-0.0219502,
-0.00029488,
5.2e-7
],
[
-0.03606411,
0.01207797,
5.2e-7
],
[
-0.25810441,
-0.39713855,
5.2e-7
],
[
0.02613244,
0.01676461,
5.2e-7
],
[
-0.05981935,
-0.024433,
5.2e-7
],
[
-0.26228201,
0.41574809,
-5.2e-7
],
[
0.07708613,
-0.00769099,
-5.2e-7
],
[
0.00100592,
0.10260288,
-6.4e-7
],
[
-0.00802395,
-0.00054266,
-5.2e-7
],
[
0.00741132,
0.03645758,
-5.2e-7
],
[
-0.02179127,
0.03770387,
-5.2e-7
],
[
-0.00437727,
0.01073382,
-6.4e-7
],
[
0.02261679,
0.05859893,
-5.2e-7
],
[
0.00173652,
0.0184591,
-5.2e-7
],
[
0.01250707,
0.02160695,
-5.2e-7
],
[
-0.00143656,
0.09631479,
-6.4e-7
],
[
-0.00835334,
0.01207877,
-5.2e-7
],
[
0.06014964,
0.14098002,
-5.2e-7
],
[
-0.00660839,
0.01575985,
-5.2e-7
],
[
0.00756272,
2.16988748,
3.8e-7
],
[
-0.01069218,
0.02780054,
-5.2e-7
],
[
-0.06769962,
0.09575412,
5.2e-7
],
[
0.01456946,
-0.02165957,
5.2e-7
],
[
-0.00495478,
-0.09798388,
3.9e-7
],
[
0.00347109,
0.00009946,
5.2e-7
],
[
0.00327221,
-0.03264297,
5.2e-7
],
[
-0.02262651,
-0.03822587,
5.2e-7
],
[
-0.00375359,
-0.01269831,
3.9e-7
],
[
0.0187123,
-0.05945069,
5.2e-7
],
[
-0.00299617,
-0.01415896,
5.2e-7
],
[
0.03126571,
-0.01817181,
5.2e-7
],
[
-0.00020354,
-0.432813,
3.9e-7
],
[
-0.03181666,
-0.01037009,
5.2e-7
],
[
0.20845381,
0.32518557,
5.2e-7
],
[
-0.06158276,
-0.04187392,
5.2e-7
],
[
0.00261259,
-0.87328981,
3.9e-7
],
[
-0.00747122,
-0.02714238,
5.2e-7
]
] |
[
[
4.5468840414839974e-26,
9.202756312000209e-27,
5.5272545471209647e-45
],
[
9.202758900176711e-27,
2.7859362724456525e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.1450008946697437e-27
]
] | null | null | null | null | null | null | 2.169901
| 0.143399
| null |
CO_7887336268664154093262440
|
7887336268664154093262440468034495416170627493180499661997663920095120426518165504661046036453823918475436846829560008132644755582600761003870335767713039
|
330516339930165873667837695847291706177020662077162386056911012488865489215022106924353748466156325905996284369794324213306100201071785301778719682201883
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.345826334351957,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1018"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4790055588069064452375152
|
4790055588069064452375152857404512006748496214132091643258537569667563642243966919597746245938894592704063830571899505986313282111219925529790067701895549
| 2025-04-17T18:26:41
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342065
|
[
[
-1.33173594,
0.01287639,
0.04497932
],
[
0.11426838,
-0.04488145,
0.00354535
],
[
0.09819363,
0.02119391,
0.01785592
],
[
-0.02444702,
-0.07526635,
0.04386509
],
[
0.001285,
0.07962553,
-0.02207799
],
[
0.02858603,
0.003221,
0.01866814
],
[
0.00061309,
-0.03667663,
1.25395417
],
[
-0.01246174,
0.02037445,
0.01866466
],
[
0.01700343,
0.05667769,
0.00895206
],
[
0.00230568,
-0.00015362,
-0.00058502
],
[
-0.00076429,
-0.00097748,
0.00167463
],
[
-0.00031538,
0.00077971,
-0.00218106
],
[
0.00086187,
0.00033872,
-0.00053317
],
[
0.00072611,
0.00004293,
-0.00014609
],
[
0.00020603,
0.0004124,
-0.00057806
],
[
0.00085404,
0.00132937,
0.00267601
],
[
0.00020119,
-0.00036608,
-0.00058595
],
[
0.00117632,
-0.00170717,
-0.00287343
],
[
-0.00043401,
0.00122103,
-0.0005634
],
[
0.00198079,
0.00054786,
-0.00094024
],
[
-0.00029594,
0.00064879,
0.00024598
],
[
0.00075639,
-0.00281485,
-0.00073384
],
[
0.00087719,
0.00011077,
0.00020606
],
[
0.00059668,
-0.00267862,
-0.00061203
],
[
0.00071707,
0.0014316,
-0.00007548
],
[
0.00257415,
0.00134804,
-0.0006053
],
[
-0.00149941,
-0.00003807,
-0.00019193
],
[
0.36790457,
-0.02777108,
-0.28854835
],
[
0.01593513,
0.00178384,
-0.00047068
],
[
0.31260091,
0.06397963,
0.04358581
],
[
0.21429742,
0.0015364,
-0.00904742
],
[
-0.01590822,
0.00351423,
-0.01102792
],
[
-0.00757084,
-0.00182967,
0.00269331
],
[
0.07084078,
-0.03403054,
-0.22909391
],
[
0.01188999,
-0.00921728,
0.00064916
],
[
-0.06333369,
-0.03359662,
-0.22044333
],
[
0.01007021,
-0.00770459,
0.00544112
],
[
-0.0017284,
0.00014458,
-0.00048643
],
[
0.00975051,
0.00735912,
-0.00083329
],
[
-0.00255709,
0.00012034,
-0.00011761
],
[
-0.00053069,
-0.00040489,
-0.00034639
],
[
-0.00038295,
0.00036904,
-0.00034227
],
[
-0.00161639,
0.00053122,
0.00475599
],
[
-0.00131732,
-0.00048002,
-0.00001328
],
[
0.00083544,
0.00019564,
0.00492734
],
[
-0.00061061,
0.0008727,
0.00051286
],
[
-0.00027048,
-0.00006129,
-0.00049513
],
[
-0.00047074,
-0.00025996,
0.00001606
],
[
-0.00059381,
-0.00014651,
-0.00070876
],
[
-0.00035318,
0.00027501,
-0.00056373
],
[
-0.00066897,
-0.00020747,
-0.00066763
],
[
0.00045692,
-0.00028536,
0.00141696
],
[
-0.00011722,
0.00039649,
-0.00103981
],
[
-0.00195895,
-0.00028883,
0.00108193
],
[
-0.00152019,
0.08210069,
-0.08228252
],
[
-0.00140972,
0.00017533,
-0.00139978
],
[
-0.0014617,
-0.00120667,
0.02603814
],
[
0.00133197,
0.00024897,
-0.00140621
],
[
-0.00049745,
0.00118434,
-0.00321217
],
[
-0.00039922,
-0.00126782,
-0.00014121
],
[
0.07011582,
-0.03897521,
-0.05660163
],
[
0.00043983,
-0.00127765,
0.00061335
],
[
-0.07189424,
-0.04017378,
-0.05421545
],
[
-0.00141294,
-0.02987317,
0.01778605
],
[
-0.00300122,
-0.0007393,
-0.0015775
],
[
-0.000176,
-0.00265948,
-0.06921235
],
[
-0.00106585,
-0.00155974,
-0.00246897
],
[
0.00192632,
-0.00024114,
-0.00170456
],
[
-0.00039015,
0.00055578,
-0.00167763
],
[
-0.02659234,
0.01680012,
-0.05100695
],
[
0.00046826,
0.00156684,
-0.00194681
],
[
0.02474348,
0.01568155,
-0.0510743
],
[
-0.00035249,
-0.00038777,
-0.00011403
],
[
-0.00071648,
0.00017158,
-0.00019135
],
[
-0.00057586,
0.00031372,
0.00004989
],
[
-0.00038573,
0.00016575,
-0.00004126
],
[
-0.00063304,
-0.00018228,
0.0001775
],
[
-0.00042049,
0.00012998,
-0.00041887
],
[
-0.00113746,
0.00021264,
0.00034576
],
[
-0.00088597,
-0.00023709,
-0.00026969
],
[
0.00042964,
0.00018089,
0.0001196
],
[
0.20202222,
0.00012241,
-0.00120347
],
[
-0.00242315,
-0.00006512,
-0.00011755
],
[
-0.00355001,
0.00072572,
0.00277638
],
[
-0.00184587,
-0.001445,
0.00169355
],
[
-0.00224154,
0.0002112,
0.00082249
],
[
0.00020445,
-0.00137556,
0.00120609
],
[
-0.00221745,
0.00156198,
-0.30604635
],
[
0.00192251,
0.00030523,
0.00121025
],
[
-0.0035824,
-0.00130123,
0.00215103
],
[
0.00043843,
0.00001696,
0.0002602
],
[
0.00123633,
0.00058528,
0.00016452
],
[
0.0010985,
-0.00059526,
-0.00022763
],
[
0.00048967,
0.00003656,
0.00025232
],
[
0.00051414,
-0.00026934,
-0.00031374
],
[
0.00051511,
-0.00018494,
0.00026267
],
[
0.00050786,
-0.00095219,
-0.00044656
],
[
0.00060874,
0.00004973,
0.00026937
],
[
0.00040397,
0.00093949,
0.00039387
],
[
-0.00170549,
-0.00037297,
-0.00763914
],
[
-0.00167024,
-0.00030624,
-0.00564793
],
[
0.0017139,
0.00000924,
-0.00162135
],
[
0.00228048,
0.00249994,
-0.00630873
],
[
0.00078696,
0.00050562,
-0.00116525
],
[
0.00024911,
0.00307648,
-0.00776455
],
[
0.0007486,
-0.00063848,
-0.00109813
],
[
-0.00024615,
-0.00288299,
-0.00775766
],
[
0.00279296,
-0.00237759,
-0.01111074
]
] |
[
[
-1.2622189647901423e-27,
1.7997021698517564e-26,
3.007302455708836e-26
],
[
1.7997021698517564e-26,
-1.4110205062839674e-28,
-5.698381983290814e-29
],
[
3.0073044505184224e-26,
-5.698381983290814e-29,
-1.2120599716036769e-28
]
] | null | null | null | null | null | null | 1.332558
| 0.054795
| null |
CO_9995775253665072552305734
|
9995775253665072552305734778101675236996044545217425107702618421796660719593384616489690986461237199737348547561778719009393795154796143538793122906401179
|
11570566833414323534222510742422757410237922764119445101212531587233236362614602225873480690167214105562564079916616446454453166157485703063861658310543774
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.3234423745414285
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__576"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4788062989421424719279270
|
478806298942142471927927078760884476507976778788474582097571280335307189240129596191977674596403552382031307429222168490977070044646168549570007048451607
| 2025-04-16T17:06:25
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.510241
|
[
[
-0.00293629,
1.80803798,
0.00016357
],
[
0.00368881,
0.10748355,
0.01270801
],
[
-0.01072637,
0.04855016,
0.01253037
],
[
0.00047336,
0.03775155,
0.00013721
],
[
-0.00583344,
0.11470255,
-0.00013892
],
[
0.00207032,
0.00654296,
0.01257316
],
[
-0.34896113,
0.14253687,
-0.1508254
],
[
-0.3360274,
-0.06213756,
-0.1609301
],
[
0.010963,
0.04023674,
0.01261925
],
[
0.00533033,
0.03598957,
-0.00140722
],
[
-0.00290001,
0.01940752,
-0.00071937
],
[
0.00747363,
0.03110423,
0.00037746
],
[
-0.00593271,
0.03435254,
0.00038215
],
[
0.0037686,
0.02755162,
-0.00074749
],
[
0.00000958,
0.03586571,
0.00030544
],
[
-0.00383945,
-0.01195618,
-0.00006555
],
[
-0.00938276,
-0.04644488,
0.00032212
],
[
-0.0084661,
-0.0327364,
0.00032321
],
[
0.00520691,
-0.02525217,
-0.00005901
],
[
0.01411497,
-0.05117724,
-0.00001221
],
[
-0.01049467,
-0.69840903,
-0.00177368
],
[
0.0529884,
-0.11460641,
0.01237556
],
[
0.01014785,
0.00359682,
0.01073134
],
[
-0.00738313,
-0.03437885,
-0.00172542
],
[
-0.03984497,
-0.07214075,
0.00030137
],
[
-0.01055939,
-0.01780816,
-0.00174133
],
[
0.01667054,
0.01975966,
0.01178323
],
[
0.0080261,
-0.08626987,
0.01139688
],
[
-0.00412988,
-0.03237205,
-0.00176794
],
[
-0.00397917,
-0.03713043,
0.00030074
],
[
0.08677215,
-0.04802791,
-0.00056652
],
[
0.00388542,
0.02476979,
-0.00173277
],
[
0.00369683,
0.03819035,
-0.00051863
],
[
-0.00889121,
0.02810227,
0.00006656
],
[
-0.08432539,
-0.05288361,
0.00007197
],
[
-0.09933235,
-0.02410273,
-0.00954713
],
[
-0.17239406,
0.02986594,
-0.15648712
],
[
0.00585911,
0.0192479,
-0.00956441
],
[
0.00806199,
0.02673685,
0.00031444
],
[
0.10846956,
-0.04642743,
0.00032804
],
[
0.00509774,
0.02628936,
0.01183966
],
[
-0.02896088,
0.02822659,
-0.00866185
],
[
0.01378295,
0.0422032,
0.01203423
],
[
0.00069466,
0.03312111,
-0.001291
],
[
0.01478834,
0.02661126,
-0.00127798
],
[
0.21272388,
-0.47259943,
0.00034737
],
[
-0.0262099,
-0.03127103,
-0.00186419
],
[
0.00486777,
-0.03746959,
0.00040684
],
[
0.01757421,
-0.03483363,
0.00010741
],
[
-0.21040706,
-0.46554404,
0.000108
],
[
-0.08671184,
-0.02003393,
0.01262184
],
[
0.97719158,
-0.04737263,
0.36539978
],
[
-0.07106138,
-0.03391097,
0.01059235
],
[
-0.0117276,
-0.02948202,
0.00041396
],
[
0.00852896,
-0.01207446,
0.00035884
],
[
-0.0038429,
-0.02973758,
0.00037054
],
[
-0.00194759,
-0.02997901,
-0.00186303
],
[
0.0049907,
-0.03786895,
0.00035542
],
[
-0.00667567,
-0.0346881,
0.00011096
],
[
0.00596645,
-0.02570763,
0.00010903
]
] |
[
[
-4.0848044325604185e-25,
4.956567134834372e-28,
1.8931096772117113e-30
],
[
4.956567134834372e-28,
6.409312193450032e-25,
-2.1720061879570387e-34
],
[
1.8931096772117113e-30,
-2.1720061879570387e-34,
4.609223208362891e-27
]
] | null | null | null | null | null | null | 1.80804
| 0.13384
| null |
CO_2891839721791014000887919
|
2891839721791014000887919618893640937562687918160366881669022015534905550748951007965425913316534842063763475984781748072758682435046736059705361592736261
|
7393321687767441498609105397331398777273775019865559474479338771209085338384100784467376042819170981258190368170706536990044863321041838521450378504008401
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.24792854169029,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.682725377571248,
7.845584696439869,
10.024426971
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1908"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4788572666347633354378947
|
4788572666347633354378947672045050718078425244800474718834195979381287132802995045571536050106600703300473763366478588172986769138548180312999673298191082
| 2025-04-16T16:22:41
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.27152
|
[
[
0.00185184,
-0.0043499,
-0.3595683
],
[
0.04234429,
0.01180944,
-0.01812372
],
[
0.01474241,
-0.00822686,
0.00041557
],
[
0.00402626,
0.06330624,
-0.01797335
],
[
0.02178991,
-0.00296736,
0.00838464
],
[
0.01699204,
0.00428679,
-0.00063257
],
[
0.02189563,
0.01164335,
-0.00066152
],
[
0.02609191,
0.0012628,
-0.00063162
],
[
0.02261244,
0.00936206,
0.00021691
],
[
0.02259029,
-0.00347717,
0.00013594
],
[
0.02260328,
-0.00488575,
-0.0000271
],
[
0.01828615,
0.00992693,
0.00013634
],
[
0.03622425,
0.01034159,
0.00833766
],
[
0.01556905,
0.00027724,
-0.00065517
],
[
0.13595062,
0.06031926,
-0.00066917
],
[
0.40968871,
-0.25772322,
-0.00062819
],
[
-0.0074983,
-0.00906596,
0.14182664
],
[
-0.0411579,
0.00670567,
-0.00224411
],
[
-0.04251213,
-0.06449378,
0.00142149
],
[
-0.03068692,
0.0075405,
-0.04444553
],
[
-0.02316284,
-0.00604025,
0.00154688
],
[
-0.01787129,
0.00131289,
0.00088846
],
[
-0.02036664,
0.00240214,
0.00029606
],
[
-0.0246865,
-0.00900423,
-0.02085452
],
[
-0.02357832,
0.00077206,
-0.00024644
],
[
-0.0238726,
-0.01165255,
0.00002035
],
[
-0.02216442,
-0.00903554,
-0.00016069
],
[
-0.01717416,
0.00618015,
-0.00062291
],
[
-0.03180814,
0.00149569,
0.00156313
],
[
-0.01212653,
-0.0086462,
0.00089481
],
[
0.32931237,
0.2042262,
0.00029833
],
[
0.10290799,
-0.06780607,
-0.02082349
],
[
0.00595815,
0.01228726,
0.16918607
],
[
0.00033801,
0.01849042,
-0.00603474
],
[
-0.00028937,
0.02801326,
0.00172188
],
[
0.02158362,
0.02668052,
0.00003847
],
[
0.00401429,
0.03729706,
0.00007512
],
[
0.007678,
0.02067203,
-0.0003272
],
[
0.00394047,
0.00394316,
0.0000327
],
[
-0.00256544,
0.01918777,
0.00143316
],
[
-0.00040522,
0.00342656,
0.00171178
],
[
0.00004677,
0.02507554,
-0.00012037
],
[
0.00349515,
0.03984147,
-0.00001249
],
[
0.02163811,
0.01886451,
0.00003178
],
[
-0.00508148,
0.012236,
-0.00607575
],
[
0.00038455,
0.02336887,
0.00015843
],
[
-0.00404439,
0.0344232,
-0.00011875
],
[
-1.16864728,
0.08419564,
-0.0002989
],
[
-0.00181457,
-0.01404849,
-0.00612306
],
[
-0.0028574,
-0.01832408,
0.00012724
],
[
-0.00546131,
-0.02881852,
-0.00012491
],
[
-0.01102139,
-0.02610605,
-0.00033732
],
[
-0.00308701,
-0.03761663,
0.00167939
],
[
0.00346356,
-0.02019321,
-0.00012917
],
[
-0.0026543,
-0.00360748,
-0.00001288
],
[
-0.01047202,
-0.01973485,
0.00003603
],
[
-0.02990351,
0.00414075,
0.00003797
],
[
0.00002714,
-0.02556529,
-0.00031598
],
[
-0.0251601,
-0.04778723,
0.00003664
],
[
-0.04456658,
-0.01711718,
0.00138652
],
[
0.01150071,
-0.01258196,
0.16924496
],
[
-0.0192136,
-0.02353322,
-0.00608441
],
[
0.00820517,
-0.03116553,
0.00171192
],
[
0.31815858,
-0.03174047,
0.00005104
]
] |
[
[
1.9930431857692865e-25,
5.728286796423158e-27,
1.3857329218064413e-39
],
[
5.728285853010462e-27,
1.8454496981242291e-25,
1.5707994748210644e-37
],
[
1.3967501816404869e-39,
1.5707994748210644e-37,
3.438556246027753e-27
]
] | null | null | null | null | null | null | 1.171676
| 0.077954
| null |
CO_9750550444859718193472939
|
9750550444859718193472939833708403741001463992091699692902371565448326933548136227217855479592784931452212275479999264682311170018835049116866499383227866
|
12990650709457186800353169199014882545985242148198154211395667289408691384557856591370820912416046428217768783688608058128279997269208737192449116416260970
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0,
10.080000054000001
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.369516147063058,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1150"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1067962157906323835203170
|
10679621579063238352031701076677106037062877261656644641230444779291953612450408279116277004971545457826536283936137704798476958031231493193505876913209949
| 2025-04-17T18:26:41
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.516292
|
[
[
-0.20708397,
0.46815214,
-0.42348218
],
[
0.2081471,
0.46869793,
-0.01354535
],
[
-0.02060811,
0.03137433,
-0.0004968
],
[
0.000009,
0.04086202,
-0.00046656
],
[
0.02041076,
0.03115133,
-0.01314229
],
[
0.00859119,
0.03054508,
0.00219484
],
[
-0.00857309,
0.03060113,
-0.00042316
],
[
0.00363512,
0.03001598,
-0.00013747
],
[
0.00007127,
0.03692142,
-0.00013317
],
[
-0.00372207,
0.03008875,
-0.0004033
],
[
0.01248414,
0.013938,
0.00214752
],
[
-0.01243077,
0.01385115,
-0.0003614
],
[
0.00750162,
0.0276748,
-0.00012197
],
[
0.00004822,
0.04020845,
-0.00013405
],
[
-0.00759968,
0.02771991,
-0.00044162
],
[
0.1045229,
0.04467396,
0.00965964
],
[
-0.10447956,
0.04468858,
-0.01313092
],
[
-0.00469295,
-0.0249559,
0.00148794
],
[
0.0000825,
-0.03962688,
0.00152637
],
[
0.00456096,
-0.02508575,
-0.01410161
],
[
-0.08329719,
0.04418351,
0.18552367
],
[
0.08347786,
0.04966925,
0.01171879
],
[
0.0075378,
-0.02493381,
-0.00039047
],
[
0.00002211,
-0.03968798,
-0.00036424
],
[
-0.00770274,
-0.02482983,
0.01127907
],
[
0.00860252,
-0.03154152,
0.00202609
],
[
-0.00855828,
-0.03154782,
0.00063933
],
[
0.00490763,
-0.0283692,
-0.00008061
],
[
0.00005563,
-0.03671128,
-0.00007385
],
[
-0.00501095,
-0.0284112,
0.00062576
],
[
0.00029042,
0.69468095,
-0.01364132
],
[
0.03878343,
0.07179537,
0.00202264
],
[
-0.00298235,
0.03864899,
-0.00035743
],
[
0.00291779,
0.0385612,
0.00206995
],
[
-0.03901866,
0.07187345,
-0.01365414
],
[
-0.00020516,
0.00975399,
-0.01382237
],
[
-0.010153,
0.05094197,
0.0021388
],
[
-0.00887534,
0.02801711,
-0.00035593
],
[
0.00896693,
0.02791776,
0.0020469
],
[
0.01025565,
0.05134648,
-0.01380096
],
[
-0.00001984,
0.02053689,
-0.00037972
],
[
0.0029016,
0.03691255,
0.00008181
],
[
-0.00604042,
0.03015076,
0.00001468
],
[
0.00600774,
0.03007838,
0.00007593
],
[
-0.00284575,
0.03699892,
-0.00037943
],
[
-0.00589697,
-1.80094999,
0.17635938
],
[
0.01124033,
-0.11439573,
-0.01524244
],
[
-0.00313908,
-0.04197517,
0.00166706
],
[
0.00303725,
-0.04191108,
-0.0148029
],
[
-0.00612643,
-0.11154933,
0.18207927
],
[
0.00001062,
-0.01749542,
-0.01483573
],
[
0.00677412,
-0.03564633,
-0.00019018
],
[
-0.00643931,
-0.02967405,
0.0001622
],
[
0.00641266,
-0.02956418,
-0.00018133
],
[
-0.00676139,
-0.03569521,
-0.0149103
],
[
0.00002069,
-0.0176594,
-0.00044131
],
[
-0.00151795,
-0.03580061,
0.00079733
],
[
-0.00876184,
-0.02970258,
-0.00035872
],
[
0.0087119,
-0.02965752,
0.00086394
],
[
0.00154341,
-0.03585475,
-0.00042365
]
] |
[
[
-3.849961225425412e-25,
-1.877079735110465e-35,
2.9107949014911177e-32
],
[
-1.877079735110465e-35,
6.591476224955324e-25,
-3.3584595255120527e-31
],
[
2.9108227858734356e-32,
-3.3584737634118143e-31,
4.748360767242937e-27
]
] | null | null | null | null | null | null | 1.809574
| 0.10475
| null |
CO_9847907569018236942048217
|
9847907569018236942048217910382391523951093329501660028230082940754271222257528130796772325603396946220088268644347409408862827731943122194977493249285126
|
11684447978421120134283072450367213458296801827250256368406172459301069261473340472565863591229622759039403827848899679544684244021787532481843318237024820
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5966976412689746,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2317"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1069791425624682142386038
|
10697914256246821423860388976236815589295499132620583972595012488541881609163791459193061677912665956049739345118113230804471960836011713995962943634141724
| 2025-04-16T16:32:50
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341372
|
[
[
-1.32296725,
0.03686538,
0.02581562
],
[
0.10385025,
-0.02087964,
-0.01343464
],
[
0.09745899,
0.02061047,
0.01365742
],
[
0.00034715,
-0.07924667,
0.02161821
],
[
0.00051151,
0.08010214,
-0.02140178
],
[
0.00153365,
-0.00012295,
0.0001173
],
[
-0.00069239,
-0.03663414,
0.0082242
],
[
0.00833511,
5e-7,
0.00001557
],
[
-0.00025689,
0.03641641,
-0.00766444
],
[
0.00143283,
-0.00003267,
0.0000532
],
[
-0.00074438,
-0.00108247,
0.00227065
],
[
-0.00075086,
0.00100772,
-0.00218774
],
[
0.00030157,
-0.00100643,
0.00021556
],
[
0.00029007,
0.00094643,
-0.00015017
],
[
-0.00008624,
-0.00002212,
0.00004747
],
[
-0.00016352,
0.00189869,
0.00247498
],
[
0.00002745,
-0.00002391,
0.00004949
],
[
-0.00016943,
-0.00193023,
-0.00234797
],
[
0.00134339,
-0.00002935,
0.00010163
],
[
0.00197262,
-0.00043618,
0.00011926
],
[
0.00199116,
0.00059554,
-0.0001308
],
[
0.00311699,
0.0014129,
0.00102617
],
[
0.0031855,
-0.00150061,
-0.00077209
],
[
0.00001255,
-0.00004556,
0.00005332
],
[
0.00415891,
0.00043851,
0.00091323
],
[
-0.20259878,
-0.00083838,
0.00238172
],
[
0.00436926,
-0.00064137,
-0.00110851
],
[
0.36771065,
-0.09466907,
-0.0667607
],
[
0.01139814,
0.00011912,
-0.00051652
],
[
0.31589794,
0.06102912,
0.04248711
],
[
0.20789751,
-0.00326219,
-0.00137307
],
[
-0.00795926,
-0.00270039,
-0.00577919
],
[
-0.00810708,
0.00301382,
0.00532834
],
[
0.01365163,
0.00153547,
0.01927176
],
[
0.01307015,
-0.00074792,
-0.01920388
],
[
-0.00306466,
0.00036013,
-0.00021477
],
[
0.01037222,
-0.00774929,
0.00022467
],
[
-0.00135894,
0.00004143,
-0.00003703
],
[
0.01027082,
0.00760949,
-0.00014719
],
[
-0.00297928,
0.00001194,
0.00002279
],
[
0.00043769,
-0.00052643,
0.00001232
],
[
0.0004336,
0.00057767,
-0.00011016
],
[
-0.00104572,
0.00020841,
0.00002327
],
[
-0.00103548,
-0.00015803,
-0.00012096
],
[
0.00139084,
0.00002832,
-0.00005118
],
[
-0.00025972,
0.00130328,
-0.00079359
],
[
-0.00145771,
-0.00019523,
0.00055872
],
[
-0.00029689,
-0.00125914,
0.00064399
],
[
0.00194001,
0.00007903,
-0.00004676
],
[
-0.00121766,
-0.00073287,
0.00015278
],
[
-0.00116062,
0.00080996,
-0.00024438
],
[
0.00124814,
0.00130472,
-0.06852382
],
[
0.00139187,
-0.00189472,
0.06735196
],
[
0.00014509,
0.00003989,
0.00003642
],
[
0.00569207,
0.0003268,
-0.02457779
],
[
-0.20739065,
-0.00324753,
0.00142978
],
[
0.00623681,
0.000476,
0.02457808
],
[
0.00579887,
0.00048066,
0.00052943
],
[
-0.0123683,
0.00171161,
-0.00974217
],
[
-0.0125171,
-0.00134536,
0.01000923
],
[
-0.3670159,
-0.09459803,
0.06581299
],
[
-0.31519347,
0.06087428,
-0.04140193
],
[
-0.01508907,
-0.00003427,
0.00013394
],
[
-0.00082207,
0.00173467,
0.06872335
],
[
-0.00143125,
0.00004543,
-0.00003001
],
[
-0.00098604,
-0.00229308,
-0.06752581
],
[
0.00259101,
-0.00019493,
-0.00054948
],
[
-0.00039051,
0.00109037,
0.00056987
],
[
-0.00036556,
-0.00105652,
-0.00047172
],
[
0.00095947,
0.00142337,
0.00064068
],
[
0.00100105,
-0.00136326,
-0.00052511
],
[
-0.00223648,
0.00006821,
0.0000355
],
[
-0.00005666,
-0.00064984,
-0.00002485
],
[
0.00171021,
0.00001251,
-0.00002104
],
[
-0.00004687,
0.00068948,
0.00012989
],
[
-0.00121101,
0.00002487,
0.00005669
],
[
0.00082926,
-0.00064936,
0.000101
],
[
0.00082979,
0.00069943,
-0.00001465
],
[
-0.01100185,
-0.00736948,
-0.0002239
],
[
-0.01088549,
0.00724214,
0.0001517
],
[
0.00199881,
0.00004272,
0.00002935
],
[
0.20256123,
-0.00083934,
-0.00236661
],
[
-0.00416565,
-0.00087849,
-0.00149502
],
[
-0.00431461,
0.00059918,
0.00165206
],
[
-0.00286004,
0.00137827,
0.00088948
],
[
-0.00289225,
-0.00115091,
-0.00086236
],
[
0.00032686,
-0.00001974,
-0.00005966
],
[
-0.0018006,
0.00088781,
-0.00082514
],
[
-0.00119498,
-0.00004207,
-0.00009777
],
[
-0.00186313,
-0.00096566,
0.00059715
],
[
0.00031047,
-0.00001964,
-0.00005494
],
[
0.00044618,
0.00062031,
-0.00007966
],
[
0.00043838,
-0.00065323,
0.00001462
],
[
-0.00027465,
0.00154897,
-0.00238467
],
[
-0.00026941,
-0.00160045,
0.00226132
],
[
0.00004766,
-0.00003072,
-0.00004861
],
[
0.00089248,
-0.00176518,
-0.00241384
],
[
-0.00128297,
-0.00002844,
-0.00004725
],
[
0.00090209,
0.00168387,
0.00232763
],
[
-0.00819034,
-0.00014997,
-0.00005969
],
[
0.000582,
0.07960419,
0.02686178
],
[
0.00074904,
-0.07864595,
-0.02728667
],
[
-0.00010383,
-0.03720734,
-0.00887117
],
[
-0.00054082,
0.03692875,
0.00809597
],
[
-0.00137749,
0.00002664,
-0.00008617
],
[
-0.10370811,
-0.02198939,
0.01867231
],
[
1.32312126,
0.03688092,
-0.02583343
],
[
-0.09730036,
0.02168818,
-0.0184705
]
] |
[
[
-5.840979511848324e-28,
-2.1371641310281325e-33,
2.3660420179507975e-25
],
[
-2.1370174563507148e-33,
3.539053257163774e-29,
-5.6273652403476135e-37
],
[
2.3660437088779693e-25,
-5.617328324925898e-37,
8.1546596099104e-28
]
] | null | null | null | null | null | null | 1.323887
| 0.059517
| null |
CO_1099055959195979263108039
|
10990559591959792631080394809968985364438126465705424942069548302776091235293972132979497698684495080752599590106239534306773996905347304657542758358769750
|
9926361562295575875074494210074162956422983019976451807603173072211918995276586961346949370208059370431627280717272456003051391605269279000947661993992548
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.030001275320420746,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__782"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1068692592205804261444835
|
10686925922058042614448352015685630234948551880735481156995369998779180599122290181210696878811569656303194866505879930193774474707018714831953006930139806
| 2025-04-16T21:21:56
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.510494
|
[
[
-1.8565879,
0.10804971,
0.00035245
],
[
0.1400341,
0.04436803,
-0.00186073
],
[
0.01164053,
0.0265857,
0.00037996
],
[
0.00464509,
0.0375118,
0.00010786
],
[
0.13263857,
0.01800525,
0.00011614
],
[
0.01361992,
0.03045445,
0.00037901
],
[
-0.01301469,
0.0384317,
-0.00185587
],
[
0.00902461,
0.02730386,
0.00036514
],
[
0.00252755,
0.04166,
0.00011445
],
[
-0.01075416,
0.02158124,
0.00010876
],
[
-0.06515591,
0.03806271,
0.01260576
],
[
0.96251215,
0.04925218,
0.36556533
],
[
-0.06686996,
0.01768347,
0.01061707
],
[
0.00123502,
0.0411873,
0.00040309
],
[
-0.01205111,
0.03293564,
0.00035868
],
[
0.06734557,
-0.05189181,
-0.00954466
],
[
-0.19330148,
-0.02590579,
-0.15657738
],
[
-0.00683063,
-0.00337807,
-0.00954307
],
[
-0.00737091,
-0.04126035,
0.00031049
],
[
-0.02088881,
-0.04158773,
0.00033911
],
[
0.32291151,
-0.03679586,
-0.00059988
],
[
-0.01085728,
-0.07150359,
-0.00170161
],
[
-0.00433168,
-0.02875812,
-0.00051229
],
[
-0.00827029,
-0.03708846,
0.00006178
],
[
-0.01138473,
0.00917323,
0.00006696
],
[
0.01908243,
-0.02608611,
0.01178661
],
[
-0.0386609,
-0.03436781,
-0.0086724
],
[
0.01462485,
-0.03223118,
0.01206401
],
[
0.00773505,
-0.0413618,
-0.00130102
],
[
0.00032699,
-0.02537836,
-0.00127724
],
[
-0.0114064,
-0.0330538,
0.01238023
],
[
0.03244626,
-0.01581402,
0.0107382
],
[
-0.00642261,
0.02841942,
-0.00172566
],
[
0.01644777,
0.03694017,
0.00030025
],
[
-0.0358112,
0.14098158,
-0.00179157
],
[
-0.02735109,
0.11046189,
0.0003225
],
[
0.01873244,
0.04309125,
0.00031894
],
[
0.00030361,
0.02977421,
-0.00006234
],
[
0.0222894,
0.02447309,
-0.00001331
],
[
-0.02794597,
-0.04759925,
-0.00007571
],
[
0.01250887,
-0.03218881,
0.01176428
],
[
0.02024196,
0.09172499,
0.01137101
],
[
-0.01590788,
0.03457885,
-0.00177461
],
[
0.00426946,
0.02747497,
0.00029936
],
[
-0.0104485,
0.03726834,
-0.00174716
],
[
0.69054311,
-0.25309141,
0.01276793
],
[
-0.01264895,
-0.01672576,
0.0124523
],
[
-0.00797447,
-0.02834107,
0.0001426
],
[
-0.00031642,
-0.05278421,
-0.00014349
],
[
0.5952324,
0.12282543,
0.00018169
],
[
0.01496978,
-0.01551097,
0.00038433
],
[
0.0049588,
-0.04312533,
0.00037613
],
[
-0.01112682,
-0.03038927,
-0.00073947
],
[
0.01012059,
-0.02460775,
0.00030725
],
[
0.01259927,
-0.0452544,
-0.00069745
],
[
-0.34856651,
-0.13121826,
-0.15098631
],
[
-0.32326101,
0.05747034,
-0.16085936
],
[
-0.0088793,
-0.04293989,
0.01265437
],
[
0.00710791,
-0.02870861,
-0.0014187
],
[
0.00172199,
-0.02878293,
0.01261731
]
] |
[
[
-1.7416518472161058e-25,
3.9935280766619802e-28,
1.808657007635804e-30
],
[
3.993529674709874e-28,
3.265390752879642e-25,
2.4318461862577903e-34
],
[
1.808665756534966e-30,
2.4320758115053853e-34,
4.6095333526139985e-27
]
] | null | null | null | null | null | null | 1.859729
| 0.133936
| null |
CO_4772227470002647932255500
|
4772227470002647932255500476946667187080284135906306376732248660344800871922497627741241780554455329019189508887232923387173839682158313768440998085899824
|
11872890670016151415163635609499413724234015287391508452072914016941256460776687563002997468609947401996216600098442438629309150387896828527935605780909700
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4499219735712483,
12.835702536519396,
10.024426971
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1179"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4789258374492181065943163
|
4789258374492181065943163733299819329495608628863686856289513463734814026898264446740856598773294083118274177321020953138243760307986937632584685568393368
| 2025-04-16T18:14:37
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -490.979495
|
[
[
-1.32289177,
0.03569837,
0.02524264
],
[
0.10058482,
-0.0207816,
-0.01469491
],
[
0.09429956,
0.02129179,
0.01505559
],
[
0.00363781,
0.07927802,
-0.02563628
],
[
0.00056534,
0.00068604,
0.00024962
],
[
0.00340891,
-0.07768542,
0.02659031
],
[
0.00129004,
0.0316077,
-0.09075709
],
[
0.00114949,
-0.03024488,
0.09252642
],
[
0.00671661,
0.00043361,
0.00019808
],
[
0.0036378,
0.00225593,
0.0832895
],
[
0.00056534,
0.00046404,
0.00056362
],
[
0.00340889,
-0.00082555,
-0.08210595
],
[
0.00139255,
0.00032838,
0.00023219
],
[
0.00140847,
0.00032947,
0.00023298
],
[
0.00440878,
0.00033431,
0.00023641
],
[
0.00056506,
0.00078525,
0.0002033
],
[
0.00375132,
0.00204706,
0.0348907
],
[
0.00336742,
-0.00105474,
-0.03465909
],
[
0.00129002,
-0.07503072,
0.06005238
],
[
0.00114952,
0.07715311,
-0.05935732
],
[
0.00671663,
0.00033129,
0.00034278
],
[
0.00056508,
0.00045342,
0.0006726
],
[
0.00375133,
0.03357759,
-0.00970026
],
[
0.00336739,
-0.03302847,
0.01055861
],
[
0.09428501,
0.02436681,
0.01722993
],
[
-1.32290351,
0.03560726,
0.02517823
],
[
0.10060976,
-0.02384281,
-0.01685952
],
[
0.31054887,
0.0617917,
0.04369332
],
[
0.36157625,
-0.09551696,
-0.06754069
],
[
0.00685231,
-0.00036656,
-0.00025922
],
[
0.20969971,
-0.00345187,
-0.00135681
],
[
-0.00684902,
-0.0012072,
-0.00571979
],
[
-0.00703899,
0.00076074,
0.00495459
],
[
0.00535351,
0.00018141,
0.00724983
],
[
0.20458439,
-0.00211958,
-0.00293522
],
[
0.00565638,
-0.00070438,
-0.00759972
],
[
0.20969973,
-0.00242984,
-0.0028022
],
[
-0.00684901,
-0.00579505,
0.00076844
],
[
-0.00703902,
0.0049248,
-0.0009343
],
[
-0.00674259,
-0.00409522,
-0.00289575
],
[
-0.00249549,
-0.00039498,
-0.00027927
],
[
-0.00678869,
0.00358914,
0.00253789
],
[
0.01111347,
-0.00849049,
0.0012954
],
[
0.01087854,
0.00777526,
-0.00146
],
[
-0.00728573,
-0.00030134,
0.0000496
],
[
0.00535349,
0.00689569,
-0.00224557
],
[
0.20458439,
-0.00347386,
-0.00101998
],
[
0.00565639,
-0.00739985,
0.00186917
],
[
0.01111349,
-0.00160887,
-0.00843671
],
[
0.01087855,
0.00121524,
0.00781726
],
[
-0.00728576,
-0.00005371,
-0.00030064
],
[
0.00802361,
-0.00043318,
-0.00030629
],
[
0.31285174,
0.05923363,
0.0418845
],
[
0.36385181,
-0.09305994,
-0.06580333
]
] |
[
[
-5.824262598013112e-26,
3.9374008704629318e-25,
1.3920807903652696e-25
],
[
3.937400553855107e-25,
-2.5977098604401366e-27,
-3.831477393811169e-27
],
[
1.3920808695172056e-25,
-3.831478836899118e-27,
-1.929207262367247e-29
]
] | null | null | null | null | null | null | 1.323622
| 0.117441
| null |
CO_4464741555189634668800137
|
4464741555189634668800137841855331305370997640792949168359653246498805311005630928707783384112428048289805309023430221879862724808779810051609057861469813
|
1617167664784452034118897148989136369702029443394038691507613053718220976824384257269399943759758845014436503720195689377273864713551477045542344448055450
|
[
[
7.58032577,
0,
0
],
[
3.79016289,
6.56475469,
0
],
[
3.79016289,
2.18825156,
6.18931008
]
] |
[
[
1.293387627505029,
0.7294171583233124,
0.5157758193689664
],
[
3.790162885833333,
0.7294171583233124,
0.5157758193689664
],
[
6.316938117232247,
0.7294171583233124,
0.5157758193689664
],
[
2.526775233898914,
2.9176687654216775,
0.5157758193689664
],
[
5.053550541101086,
2.9176687654216775,
0.5157758193689664
],
[
7.5803257725,
2.9176687654216775,
0.5157758193689664
],
[
3.7901628512650376,
5.105920306872495,
0.5157758193689664
],
[
6.3169381584672095,
5.105920306872495,
0.5157758193689664
],
[
8.843713389866123,
5.105920306872495,
0.5157758193689664
],
[
2.5267752338989142,
1.4588343595783229,
2.578879220631034
],
[
5.053550541101086,
1.4588343595783229,
2.578879220631034
],
[
7.5803257725,
1.4588343595783229,
2.578879220631034
],
[
3.7901628891666665,
3.6470859666766877,
2.578879220631034
],
[
6.316938196368839,
3.6470859666766877,
2.578879220631034
],
[
8.843713427767753,
3.6470859666766877,
2.578879220631034
],
[
5.05355050653279,
5.835337508127505,
2.578879220631034
],
[
7.580325813734962,
5.835337508127505,
2.578879220631034
],
[
10.107101045133875,
5.835337508127505,
2.578879220631034
],
[
3.7901628512650376,
2.1882515389508175,
4.641982560000001
],
[
6.3169381584672095,
2.1882515389508175,
4.641982560000001
],
[
8.843713389866123,
2.1882515389508175,
4.641982560000001
],
[
5.05355050653279,
4.376503146049182,
4.641982560000001
],
[
7.580325813734962,
4.376503146049182,
4.641982560000001
],
[
10.107101045133875,
4.376503146049182,
4.641982560000001
],
[
6.316938123898914,
6.5647546875,
4.641982560000001
],
[
8.873713404171696,
6.5647546875,
4.641982560000001
],
[
11.3704886625,
6.5647546875,
4.641982560000001
],
[
0,
0,
0
],
[
2.526775231398914,
0,
0
],
[
5.053550538601086,
0,
0
],
[
1.2633876173661236,
2.1882515414508177,
0
],
[
3.790162848765038,
2.1882515414508177,
0
],
[
6.316938155967209,
2.1882515414508177,
0
],
[
2.526775272633876,
4.376503148549182,
0
],
[
5.05355050403279,
4.376503148549182,
0
],
[
7.580325811234962,
4.376503148549182,
0
],
[
1.2633876173661236,
0.7294171793724947,
2.063103339368966
],
[
3.790162848765038,
0.7294171793724947,
2.063103339368966
],
[
6.316938155967209,
0.7294171793724947,
2.063103339368966
],
[
2.526775234732247,
2.9176687208233125,
2.063103339368966
],
[
5.053550466131162,
2.9176687208233125,
2.063103339368966
],
[
7.580325773333333,
2.9176687208233125,
2.063103339368966
],
[
3.79016289,
5.105920327921677,
2.063103339368966
],
[
6.3169381213989135,
5.105920327921677,
2.063103339368966
],
[
8.843713428601086,
5.105920327921677,
2.063103339368966
],
[
2.526775272633876,
1.4588343806275053,
4.126206740631034
],
[
5.05355050403279,
1.4588343806275053,
4.126206740631034
],
[
7.580325811234962,
1.4588343806275053,
4.126206740631034
],
[
3.79016289,
3.6470859220783227,
4.126206740631034
],
[
6.316938121398914,
3.6470859220783227,
4.126206740631034
],
[
8.843713428601086,
3.6470859220783227,
4.126206740631034
],
[
5.053550545267752,
5.835337529176687,
4.126206740631034
],
[
7.580325776666666,
5.835337529176687,
4.126206740631034
],
[
10.107101083868839,
5.835337529176687,
4.126206740631034
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2141"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4797544857878035308529814
|
4797544857878035308529814471401979965035952143565104692062510938882243591678493892141638243256956157649724138732165078507267068874800452246741310610385718
| 2025-04-16T16:56:41
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342411
|
[
[
0.00007971,
-0.0003005,
1.24408458
],
[
-0.01579283,
0.02045941,
0.01853249
],
[
0.01594289,
0.02045919,
0.01853261
],
[
-0.0099706,
-0.02363599,
0.01868846
],
[
0.01012069,
-0.0236365,
0.01868864
],
[
0.000075,
-0.00030933,
0.00297091
],
[
-0.02515083,
0.0034474,
0.01882907
],
[
0.00007497,
-0.00031472,
0.00266098
],
[
0.02530115,
0.00344773,
0.01882911
],
[
0.00007492,
-0.00005949,
0.00234617
],
[
0.06673484,
-0.03904605,
0.05000338
],
[
-0.0665854,
-0.03904631,
0.05000367
],
[
0.00051009,
-0.0001482,
0.0014142
],
[
-0.00036032,
-0.00014821,
0.00141419
],
[
0.00007488,
-0.00023258,
0.00166927
],
[
0.00036417,
0.00049647,
0.00102498
],
[
0.00007493,
0.07730198,
0.05050506
],
[
-0.00021439,
0.00049646,
0.00102495
],
[
0.00007485,
0.00276444,
0.00231944
],
[
-0.02620013,
0.01780571,
0.05316777
],
[
0.02634975,
0.01780579,
0.05316808
],
[
0.00019115,
-0.00019729,
0.00132932
],
[
-0.00004142,
-0.00019729,
0.00132931
],
[
0.0000749,
0.00151851,
0.00153993
],
[
-0.00135499,
-0.00345384,
0.00098094
],
[
0.00007473,
-0.03297005,
0.05385248
],
[
0.00150478,
-0.00345384,
0.00098091
],
[
0.05885128,
-0.03384441,
-0.22071371
],
[
-0.00007505,
-0.00981062,
-0.00749791
],
[
-0.05900577,
-0.03384643,
-0.22071554
],
[
-0.00007546,
0.0679733,
-0.22013067
],
[
0.00309647,
0.0017582,
-0.000618
],
[
-0.0032465,
0.00175823,
-0.00061805
],
[
0.00857619,
0.00501905,
-0.0080127
],
[
-0.00872633,
0.00501907,
-0.00801284
],
[
-0.000075,
-0.00363725,
-0.00004239
],
[
-0.00245426,
-0.0027477,
0.01253145
],
[
-0.00007479,
-0.00014091,
0.00122474
],
[
0.00230446,
-0.00274761,
0.01253146
],
[
-0.00007493,
-0.0002876,
0.00447335
],
[
0.00160008,
0.00342469,
0.00710332
],
[
-0.0017498,
0.00342472,
0.00710336
],
[
-0.00352075,
-0.0001985,
0.00742159
],
[
0.00337092,
-0.00019846,
0.00742154
],
[
-0.00007488,
-0.00014191,
-0.00097929
],
[
0.00206274,
0.00003464,
-0.00033168
],
[
-0.00007449,
0.00041571,
0.39590025
],
[
-0.00221249,
0.00003464,
-0.0003317
],
[
-0.00007489,
0.00068563,
-0.00019924
],
[
0.00029591,
-0.00157296,
-0.0019096
],
[
-0.00044563,
-0.00157299,
-0.00190957
],
[
0.00066439,
0.00106905,
-0.0021113
],
[
-0.00081409,
0.00106903,
-0.00211133
],
[
-0.00007487,
0.00021707,
-0.00180192
],
[
0.06923713,
-0.04047078,
-0.05361163
],
[
-0.00007489,
-0.00005674,
-0.00214971
],
[
-0.06938737,
-0.04047104,
-0.05361196
],
[
-0.00007488,
0.08043029,
-0.05413012
],
[
0.00025683,
0.00058661,
-0.0008679
],
[
-0.0004067,
0.00058658,
-0.00086789
],
[
-0.00041659,
-0.0000113,
-0.00120689
],
[
0.00026672,
-0.00001129,
-0.00120689
],
[
-0.00007494,
-0.00019559,
-0.00150895
],
[
-0.02484441,
0.01698841,
-0.05045349
],
[
-0.00007496,
0.00275515,
-0.00219319
],
[
0.02469442,
0.0169885,
-0.05045381
],
[
-0.00007506,
-0.03115561,
-0.05105872
],
[
-0.00150088,
-0.00338035,
-0.00091801
],
[
0.001351,
-0.00338037,
-0.00091799
],
[
-0.00012841,
-0.0000388,
-0.00130584
],
[
-0.0000215,
-0.00003882,
-0.00130585
],
[
-0.00007493,
0.00164081,
-0.00138427
],
[
-0.01477227,
0.02024221,
-0.0188036
],
[
-0.00007036,
-0.00021819,
-1.33337335
],
[
0.01462272,
0.02024231,
-0.01880373
],
[
-0.00007484,
-0.00023769,
-0.0025912
],
[
-0.02445142,
0.00265607,
-0.01911804
],
[
0.0243021,
0.0026558,
-0.01911809
],
[
0.01029123,
-0.02237594,
-0.01897059
],
[
-0.01044051,
-0.02237594,
-0.0189704
],
[
-0.00007482,
-0.00021108,
-0.00289568
],
[
0.00007529,
0.00035917,
-0.30434105
],
[
0.00193498,
0.00000774,
0.00007671
],
[
-0.00178507,
0.00000772,
0.00007673
],
[
-0.00054844,
0.00074418,
0.00189487
],
[
0.0006984,
0.00074418,
0.00189484
],
[
0.00007494,
0.00012961,
0.00167208
],
[
0.00029284,
-0.00146407,
0.00169142
],
[
0.00007493,
0.00055346,
0.00008089
],
[
-0.00014292,
-0.0014641,
0.00169139
],
[
0.00007476,
-0.00983004,
0.00721927
],
[
0.05188212,
-0.02979821,
0.22288284
],
[
-0.05173695,
-0.02980023,
0.22288494
],
[
-0.00853396,
0.00490361,
0.00781117
],
[
0.00868345,
0.00490358,
0.00781102
],
[
0.00007482,
-0.00365869,
0.00002883
],
[
0.00318509,
0.00162194,
0.00063335
],
[
0.00007431,
0.05965353,
0.22229124
],
[
-0.00303547,
0.00162198,
0.00063341
],
[
0.00007504,
-0.00024373,
-0.00466383
],
[
-0.00241596,
-0.00257435,
-0.01236731
],
[
0.00256582,
-0.00257426,
-0.01236731
],
[
0.00334055,
-0.00022923,
-0.00760789
],
[
-0.00319073,
-0.00022929,
-0.00760792
],
[
0.00007494,
-0.00023304,
0.0007865
],
[
0.00171007,
0.00317322,
-0.0073087
],
[
0.00007489,
-0.00064971,
-0.00424544
],
[
-0.00156014,
0.00317326,
-0.00730873
]
] |
[
[
1.1278371842016407e-27,
-2.1065094893627443e-33,
-2.8632515918436987e-40
],
[
-2.1065094893627443e-33,
1.0830552277082178e-27,
4.9256108425355326e-40
],
[
-2.9018278196171126e-40,
4.888943915378201e-40,
-3.5089597597710455e-27
]
] | null | null | null | null | null | null | 1.333373
| 0.05827
| null |
CO_9847634028546281600497832
|
9847634028546281600497832793164514216808672575927906421436693766794222878739409398185524384872345599639137470397040903108006467061401393775364898109972045
|
4555548784940482643256878559711496494321179433542369410240477894957972568907447809785330072367365291361078942866019323763465849245574683535377389142105950
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3234423745414285
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.656628917523522
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1218"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4798911840720485360058444
|
4798911840720485360058444316520368291091864107544297831392085650855222999673902457627410264029355078664092911698082173653820104705244079974743533818247488
| 2025-04-16T16:31:58
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.283632
|
[
[
0.02419089,
-0.00003372,
-0.3600562
],
[
0.02162206,
0.00015892,
-0.00956945
],
[
0.0215037,
0.0001231,
-0.0002112
],
[
0.02186014,
0.00003377,
-0.01863218
],
[
0.02192109,
-0.00011023,
-0.00956171
],
[
0.02363405,
-0.00009845,
-0.36005642
],
[
0.02150502,
-0.00003585,
-0.01863917
],
[
0.02195426,
0.00013604,
-0.00021097
],
[
0.02214549,
0.00013071,
-0.00041274
],
[
0.02173892,
-0.00014131,
0.0085466
],
[
0.02156695,
-0.00010424,
-0.00065195
],
[
0.02185311,
-0.00002359,
-0.00052179
],
[
0.02192744,
0.00014355,
0.00854735
],
[
0.02173569,
0.00011297,
-0.00041264
],
[
0.02167201,
0.00005089,
-0.00052196
],
[
0.02198257,
-0.00011985,
-0.00065183
],
[
-0.03043826,
-0.00021645,
0.12092638
],
[
-0.02144258,
0.0000621,
-0.0007231
],
[
-0.02152209,
0.00011867,
0.00231699
],
[
-0.02031351,
-0.00000798,
-0.04430659
],
[
-0.02041695,
-0.00007433,
-0.04305973
],
[
-0.02989437,
-0.0001286,
0.14271078
],
[
-0.02134225,
-0.00000742,
-0.00196515
],
[
-0.02203228,
0.00019935,
-0.0194717
],
[
-0.02217995,
0.00019589,
-0.02115016
],
[
-0.02174784,
-0.00008342,
0.00155165
],
[
-0.0215713,
-0.00013393,
0.00071793
],
[
-0.02184345,
0.00000302,
-0.00032733
],
[
-0.02193139,
0.00005386,
0.0009147
],
[
-0.02171183,
0.00011215,
0.0006381
],
[
-0.0216701,
-0.00001056,
0.00030865
],
[
-0.02204633,
-0.00021978,
-0.0210704
],
[
0.0025698,
0.01891922,
0.16883454
],
[
0.00004899,
0.02136494,
-0.01214275
],
[
-0.00006974,
0.02145995,
0.00183642
],
[
-0.00016933,
0.02171713,
-0.00006846
],
[
-0.00010065,
0.0219817,
0.00011181
],
[
0.0027041,
0.01898913,
0.16883365
],
[
0.00035267,
0.02164973,
-0.00603674
],
[
-0.00009788,
0.02174739,
0.003128
],
[
-0.00003263,
0.02193926,
0.0031277
],
[
0.00001617,
0.02209373,
-0.00006796
],
[
0.00003993,
0.0220326,
-0.00034325
],
[
-0.00000457,
0.02192823,
0.00006689
],
[
-0.00033555,
0.02171523,
-0.00603177
],
[
-0.00001118,
0.02167875,
0.00183731
],
[
-0.00001595,
0.02180828,
-0.0002494
],
[
-0.00007106,
0.02193182,
-0.00034343
],
[
-0.00042118,
-0.02170256,
-0.0060086
],
[
0.00264482,
-0.01855404,
0.16931034
],
[
0.00027695,
-0.02145284,
-0.0061953
],
[
-0.00020284,
-0.02179601,
0.00136577
],
[
-0.00012012,
-0.0219797,
0.00136549
],
[
-0.00027996,
-0.02176333,
-0.00619196
],
[
-5e-7,
-0.02158689,
0.00012953
],
[
-0.00009935,
-0.02172526,
-0.00009027
],
[
-0.00005764,
-0.02200553,
0.00009041
],
[
-0.00001771,
-0.02209061,
0.00136585
],
[
0.00003248,
-0.02201618,
-0.00009011
],
[
-0.00000411,
-0.02188297,
0.00142075
],
[
0.00261445,
-0.01893034,
0.17059591
],
[
0.00027903,
-0.02174078,
-0.00601223
],
[
-0.00007301,
-0.02189468,
0.00136603
],
[
-0.00010334,
-0.02192063,
0.00009105
]
] |
[
[
2.1689429836053323e-25,
-1.577055587186327e-36,
-1.4310367492871897e-34
],
[
-1.577454875458679e-36,
2.0451926785402558e-25,
5.903987364593322e-42
],
[
-1.4306336781931488e-34,
5.903987364593322e-42,
3.751745701811684e-27
]
] | null | null | null | null | null | null | 0.360868
| 0.046904
| null |
CO_7872789651017251807361065
|
7872789651017251807361065587803160324533165880482228828742530005275112793209481782899715194976074930773829828172935974575113732985480636013600006371259253
|
5437624891357741798749992509534872738049965623194815721225295217556034554126840573266751719473820522934223269885482592993814262869565572987230978450042736
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0,
10.080000054000001
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.080000054000001
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1517"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4509783870136950003922689
|
4509783870136950003922689840917300301792801306776455358411706138970883194684740296635865776636048842715495657945362458571851751170220969119934788931289936
| 2025-04-16T20:34:36
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.252234
|
[
[
-2.24712347,
0.00029565,
-0.00002199
],
[
-0.0543873,
0.00467986,
0.00027135
],
[
0.03079823,
-0.00426488,
-0.00000718
],
[
-0.05152366,
-0.0071764,
-0.00117628
],
[
0.03029229,
0.01232522,
-0.00138824
],
[
-0.03370152,
-0.01829508,
0.0059226
],
[
-0.22445451,
0.11007915,
-0.14239533
],
[
0.03077911,
0.00473763,
-4.1e-7
],
[
0.00154944,
-0.00546533,
0.00011059
],
[
0.01997355,
0.00279441,
-0.00010465
],
[
0.02874804,
-0.03738252,
0.00414582
],
[
0.02189343,
0.00386075,
0.00027623
],
[
0.02513225,
-0.01522869,
0.00000836
],
[
0.04105225,
-0.02487602,
0.00009214
],
[
-0.01791744,
0.01357863,
-0.0013943
],
[
0.03267946,
-0.0091014,
-0.00003172
],
[
1.0328531,
0.00537473,
-0.00118161
],
[
0.05116493,
0.00750127,
-0.00004484
],
[
-0.02979539,
-0.0017136,
0.00027042
],
[
0.37439291,
-0.00207133,
-0.00002733
],
[
-0.03373361,
0.01415611,
-0.00013007
],
[
-0.24670774,
-0.12733756,
-0.13624516
],
[
-0.04550482,
0.02170311,
0.0042857
],
[
-0.03602209,
0.02895381,
-0.00139827
],
[
-0.00252664,
-0.00257278,
0.00026418
],
[
-0.00249818,
0.03470059,
0.00579639
],
[
-0.01261476,
-0.00541378,
-0.00015992
],
[
-0.02381572,
0.00723373,
0.00009346
],
[
-0.02496127,
-0.00979841,
-0.00002029
],
[
-0.04027385,
-0.00890024,
-0.00142222
],
[
0.01749918,
0.01957377,
0.00010741
],
[
-0.03556021,
-0.02603491,
0.000013
],
[
0.35056031,
-0.14110086,
-0.00011135
],
[
0.12229333,
0.06278268,
0.00049692
],
[
-0.02240481,
0.00832044,
0.01488502
],
[
0.0105201,
0.02050264,
0.00050739
],
[
-0.00345101,
-0.00129359,
-0.00017381
],
[
0.00627542,
-0.00599912,
-0.00689312
],
[
0.66043088,
0.03560811,
0.29589484
],
[
0.00119638,
0.02232887,
-0.00685468
],
[
0.00077186,
-0.00200634,
-0.00010993
],
[
-0.00339356,
-0.00020964,
0.0004891
],
[
-0.01391043,
0.01878722,
0.01487819
],
[
0.00224823,
0.01897961,
0.00056082
],
[
-0.02293957,
0.07338504,
0.00002132
],
[
-0.01251883,
0.07817569,
0.0005391
],
[
0.02222087,
0.0137709,
-0.00035724
],
[
-0.0216589,
0.00236932,
0.00053779
],
[
-0.01787675,
-0.07509507,
0.00050343
],
[
0.00794192,
-0.05187545,
0.01718368
],
[
0.04583889,
-0.00717342,
0.03668279
],
[
-0.00594746,
-0.02543957,
0.01716242
],
[
0.01268561,
-0.00039769,
0.00020357
],
[
-0.00519123,
0.00326235,
-0.00127866
],
[
-0.18180758,
-0.02127219,
-0.11687534
],
[
-0.00338357,
-0.01904299,
-0.00128793
],
[
-0.0017097,
0.00312168,
-0.00001607
],
[
0.00327185,
0.00147337,
-0.00073427
],
[
0.00696039,
-0.0200639,
0.00187934
],
[
0.00338671,
-0.02116524,
-0.00072019
],
[
0.34870424,
0.14339631,
0.000137
],
[
0.12272134,
-0.08474678,
-0.00023311
],
[
-0.00321145,
-0.01381952,
-0.00119178
],
[
0.0156905,
-0.00147837,
-0.00023306
]
] |
[
[
5.530005493185422e-26,
-9.661619314975455e-28,
3.0512158031262757e-31
],
[
-9.661619314975455e-28,
4.280780247474723e-25,
3.770562747974544e-35
],
[
3.0512158031262757e-31,
3.7699000831697384e-35,
3.3426224924747324e-27
]
] | null | null | null | null | null | null | 2.247123
| 0.122221
| null |
CO_1321009047194879389309503
|
13210090471948793893095039294962049281533638537877016287801543753153737239521600712008100453082527536595657757134598101570928891721961638122281085517208412
|
8464528641159330507264903368927455152086885412161061238618961527582359855378543074082637492089659689850172499892667198176009687171204353070186519834967053
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.876042215461342,
4.482815631415013,
10.025259915000001
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__682"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4501965587717699962758367
|
4501965587717699962758367963112041704203887527203173412362269283607262817053159995604946551677196614501538413558101093818365993875564793009868988296824510
| 2025-04-17T17:35:57
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341473
|
[
[
-1.32130453,
0.03686409,
0.02710817
],
[
0.10560687,
-0.02265511,
-0.01355726
],
[
0.09714032,
0.01997245,
0.01653907
],
[
0.00156284,
-0.07716771,
0.02675171
],
[
0.00075026,
0.08109915,
-0.02334387
],
[
0.00319129,
-0.00012613,
0.00140247
],
[
0.00258803,
-0.03695188,
0.01174537
],
[
0.00317886,
0.0000264,
-0.39652713
],
[
-0.00017082,
0.03605143,
-0.00820525
],
[
0.00185549,
-0.0000398,
0.00051573
],
[
-0.00390966,
-0.00052652,
-0.00532827
],
[
0.00329426,
0.00111486,
-0.00981327
],
[
0.0022536,
-0.00339301,
-0.00752181
],
[
-0.00078164,
-0.00324735,
-0.00764035
],
[
0.00033944,
-0.00003274,
0.00049218
],
[
-0.00122943,
0.00427925,
-0.00524865
],
[
0.00053062,
-0.00003559,
-0.00137659
],
[
0.00295279,
0.00157765,
-0.00985127
],
[
0.00185124,
-0.00004397,
-0.00019826
],
[
-0.00021627,
-0.00075316,
0.00000408
],
[
-0.0004149,
0.00060147,
0.00063031
],
[
0.00081723,
-0.00005558,
0.00020747
],
[
0.00089175,
0.00023712,
0.00045577
],
[
0.00051942,
-0.00004531,
-0.00024967
],
[
0.00081626,
0.00135467,
-0.0001253
],
[
0.00033184,
-0.00003189,
-0.00017971
],
[
0.00064233,
-0.00149736,
0.00074975
],
[
0.36603476,
-0.09497236,
-0.06977239
],
[
0.01272575,
0.03291018,
-0.05391567
],
[
0.31691593,
0.06288615,
0.04223598
],
[
0.20569568,
-0.00481704,
-0.00297247
],
[
-0.00502489,
-0.00007206,
-0.00530244
],
[
-0.01002662,
0.00325249,
0.00103585
],
[
-0.0164777,
-0.01673561,
-0.06246151
],
[
0.04036471,
-0.01582869,
-0.04543776
],
[
-0.00462663,
-0.00246497,
-0.00207976
],
[
0.01019087,
-0.00748581,
-0.00114084
],
[
-0.00188703,
-0.07729227,
-0.05060124
],
[
0.00975825,
0.00717506,
-0.00197216
],
[
-0.0027215,
0.00020881,
-0.00157501
],
[
-0.00039024,
-0.00050472,
-0.0021916
],
[
-0.00037644,
0.00054627,
-0.00187043
],
[
0.0656522,
0.03902871,
-0.05078373
],
[
-0.06830823,
0.03838451,
-0.05044512
],
[
0.00052604,
0.00004933,
-0.00203352
],
[
-0.00038253,
0.00010079,
-0.00082294
],
[
-0.00011988,
0.00029852,
0.00004339
],
[
-0.00084189,
-0.0002996,
0.0002494
],
[
-0.0002655,
0.00030598,
-0.00026643
],
[
-0.00090314,
0.00033193,
0.00001924
],
[
-0.00044004,
-0.00051167,
-0.00028325
],
[
-0.00033297,
-0.00010149,
0.00037364
],
[
0.0001201,
-0.0001168,
-0.00030017
],
[
-0.0014024,
0.00029247,
-0.00011662
],
[
-0.00152313,
0.00176646,
-0.02833498
],
[
-0.00162729,
0.00067223,
0.00473562
],
[
-0.00144561,
-0.0014182,
0.02715714
],
[
0.00125697,
0.00037446,
-0.0000052
],
[
-0.00059174,
0.00103004,
-0.00150593
],
[
-0.00023073,
-0.00112964,
0.00123454
],
[
-0.00008508,
0.00090323,
0.00231495
],
[
0.00095911,
-0.00148038,
0.00707654
],
[
-0.0022828,
0.00022475,
-0.00010166
],
[
0.0017048,
-0.00049237,
0.06849273
],
[
-0.00164793,
-0.05964133,
-0.22265497
],
[
-0.00471378,
-0.00366771,
-0.06804817
],
[
0.00125228,
0.00344623,
-0.00091301
],
[
-0.00892322,
-0.00377298,
-0.0073172
],
[
0.00806328,
-0.00593738,
-0.0076742
],
[
0.0521088,
0.03109433,
-0.22253869
],
[
-0.05124263,
0.02868967,
-0.22263572
],
[
-0.0023037,
0.00987505,
-0.00750308
],
[
-0.00050141,
-0.00001836,
-0.00066637
],
[
-0.00093375,
-0.0005546,
0.00118107
],
[
-0.0002049,
0.0002703,
-0.00018729
],
[
-0.00060321,
-0.00013541,
-0.00042519
],
[
-0.00006419,
-0.00010786,
-0.00041436
],
[
-0.00076518,
0.00058553,
-0.00086298
],
[
-0.00037389,
0.00036972,
0.00140519
],
[
-0.0014018,
0.00031652,
0.00095814
],
[
0.00018594,
-0.0003613,
-0.00063906
],
[
0.20300003,
-0.00084712,
0.00033238
],
[
0.00679388,
0.02150798,
0.01757012
],
[
-0.0136862,
0.02327509,
0.02044972
],
[
-0.02679432,
-0.00258886,
0.01935304
],
[
0.02238988,
-0.00226244,
0.01849992
],
[
0.00059961,
-0.00003583,
0.00266588
],
[
-0.01664799,
-0.01850825,
0.01777849
],
[
0.00061282,
-0.00004576,
1.3332948
],
[
0.01223131,
-0.02172536,
0.01983096
],
[
0.00056903,
-0.00003636,
-0.00016128
],
[
0.00339234,
-0.00074722,
-0.00072629
],
[
-0.00119447,
-0.00187022,
-0.00051373
],
[
0.00046439,
0.00280039,
-0.00063582
],
[
0.00055441,
0.00235408,
-0.00060139
],
[
0.0004943,
-0.00004334,
-0.00002676
],
[
0.00275902,
-0.00230037,
-0.00074298
],
[
0.00049672,
-0.0000375,
0.00026619
],
[
-0.00173677,
-0.00049445,
-0.00049589
],
[
-0.00508112,
-0.00007508,
0.00004682
],
[
0.00134875,
0.00006978,
0.00145108
],
[
0.00215307,
0.000108,
-0.00261846
],
[
0.00094534,
-0.00103925,
0.00080132
],
[
0.00066027,
0.00008607,
-0.0021848
],
[
0.00172641,
-0.00004653,
-0.00014071
],
[
0.00047038,
-0.00028009,
0.00305234
],
[
0.00173029,
-0.0000439,
0.00029205
],
[
0.00113928,
0.00078196,
-0.0040127
]
] |
[
[
2.1649357959591927e-27,
1.8174288268230918e-26,
2.955150788650545e-26
],
[
1.8174288268230918e-26,
6.547600185318288e-27,
-4.370588132565763e-29
],
[
2.955152196993444e-26,
-4.370595445226033e-29,
-5.244651809567504e-31
]
] | null | null | null | null | null | null | 1.333295
| 0.059415
| null |
CO_1285409217001771916501680
|
12854092170017719165016803645050972564464518503351341448763161233113571725163710297722717015276263898007851700770007902157246265068003515216926325030744001
|
12125380427540658988145760378703369254664424359029563677585390276359131290228057286445198647638623509637943402889362299267192834926184824414398594359240106
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.8897441324764785
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1226"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4508913291402825506169326
|
4508913291402825506169326907352781167156975107990445463464007523632530703947240067205471641945820123221795147884222439631614139166211434532294667227444816
| 2025-04-16T21:57:13
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341516
|
[
[
-1.3200128,
0.03639848,
0.02700869
],
[
0.1046366,
-0.02135107,
-0.41131482
],
[
0.09663682,
0.02087103,
0.01651809
],
[
0.00105171,
-0.07870145,
0.02664067
],
[
0.00235179,
0.07832778,
-0.02333975
],
[
0.00212878,
-0.00134643,
0.00153974
],
[
0.00151081,
-0.03514383,
0.01173465
],
[
0.00266352,
0.00155806,
0.00149243
],
[
0.00142313,
0.03636822,
-0.00833962
],
[
-0.000222,
0.00291264,
-0.00756132
],
[
-0.00029432,
-0.00086839,
0.00086441
],
[
0.00178067,
0.00373777,
-0.00981892
],
[
0.00074101,
-0.0001042,
0.00056015
],
[
-0.00287124,
0.00037735,
-0.00763007
],
[
0.00394508,
0.00029923,
-0.00756343
],
[
0.00237987,
-0.00196492,
-0.00525399
],
[
-0.00098392,
-0.00332475,
-0.00757492
],
[
0.00086293,
-0.0013794,
-0.00179674
],
[
0.00195475,
-0.00011851,
0.00037872
],
[
-0.00033327,
-0.00070495,
-0.0005069
],
[
-0.0003941,
0.00057042,
0.00062945
],
[
0.00083333,
-0.00018081,
-0.00036899
],
[
0.00099272,
0.00006341,
0.00045594
],
[
0.00040414,
-0.00009339,
0.00032852
],
[
0.00070051,
0.00156362,
-0.00012511
],
[
0.0003491,
0.00009519,
0.00033158
],
[
0.00074304,
-0.00141649,
0.00017231
],
[
0.33876214,
-0.11203843,
-0.12164142
],
[
0.04117966,
-0.01649498,
-0.05383401
],
[
0.31556365,
0.05926991,
0.04191718
],
[
0.20435701,
-0.00249257,
-0.00299748
],
[
-0.00746065,
0.03142662,
-0.0571687
],
[
-0.00624261,
0.0026326,
0.00137816
],
[
0.01204941,
-0.00184364,
-0.01028069
],
[
0.01428354,
0.00204292,
0.00638863
],
[
-0.00705965,
0.00173829,
-0.00208396
],
[
0.07699694,
0.03129439,
-0.05012027
],
[
-0.06886956,
0.03871343,
-0.05058532
],
[
0.00992413,
0.00728711,
-0.00236201
],
[
-0.0025588,
-0.0000687,
-0.00158842
],
[
-0.00038119,
-0.0778207,
-0.05078334
],
[
-0.00055308,
0.00046018,
-0.00147934
],
[
-0.0013283,
0.00055096,
-0.0018052
],
[
-0.00133911,
-0.00030172,
-0.00185673
],
[
0.00053803,
0.0000251,
-0.0020314
],
[
-0.00084843,
0.00009649,
-0.00052688
],
[
0.00011423,
-0.00011036,
0.00004383
],
[
-0.00061651,
0.00009129,
0.0003901
],
[
-0.00003759,
-0.00008928,
-0.00026748
],
[
-0.00068067,
0.00073555,
0.00017448
],
[
-0.00089511,
-0.00051335,
-0.00042475
],
[
-0.00009753,
0.00029759,
0.00007793
],
[
-0.00034201,
-0.00011112,
-0.00045592
],
[
-0.00117918,
-0.00009928,
-0.00011522
],
[
-0.00221794,
0.00162401,
-0.02325659
],
[
-0.00109857,
-0.0002356,
0.00472289
],
[
-0.0012598,
-0.00111481,
0.02746201
],
[
0.0014173,
0.00009934,
-0.0000062
],
[
-0.00043082,
0.001746,
0.00324438
],
[
-0.00056967,
-0.00112214,
0.00093795
],
[
0.00044269,
0.00139407,
-0.00274339
],
[
0.00025965,
-0.00128016,
0.00232538
],
[
-0.00211427,
-0.00007768,
-0.00009885
],
[
0.0502779,
0.03124752,
-0.15384649
],
[
-0.05342097,
0.02987197,
-0.22262014
],
[
-0.00160255,
0.00792173,
-0.07525331
],
[
0.00438802,
-0.00197249,
-0.00089052
],
[
-0.00048815,
-0.05856988,
-0.22236358
],
[
-0.00353866,
-0.0028482,
-0.00049952
],
[
0.00040165,
0.00484955,
-0.00029353
],
[
-0.00803838,
-0.00603981,
-0.0075636
],
[
0.00616789,
-0.00480059,
-0.00749713
],
[
0.00016406,
0.00019212,
0.00094587
],
[
-0.00145257,
0.00034051,
0.00117943
],
[
-0.00035577,
-0.00021699,
-0.00039275
],
[
-0.00075577,
0.00012526,
-0.00042569
],
[
-0.00041386,
-0.00090769,
0.00140456
],
[
-0.00026754,
0.00047178,
-0.00065829
],
[
-0.00089144,
-0.00010295,
-0.00020793
],
[
-0.00053838,
0.0002171,
-0.00085797
],
[
-0.00016235,
0.00024056,
-0.00063882
],
[
0.18849657,
-0.02093488,
0.01646315
],
[
-0.00290076,
-0.0011307,
1.3317209
],
[
0.01089478,
-0.0193251,
0.02045916
],
[
-0.00219528,
-0.00010202,
0.00313965
],
[
0.00794615,
0.02275568,
0.01849708
],
[
-0.00954098,
0.02249154,
0.01886315
],
[
-0.02676747,
-0.00096317,
0.01776149
],
[
0.02520227,
-0.00252596,
0.01888785
],
[
-0.00221441,
-0.00165909,
0.00362541
],
[
0.00281593,
-0.00138417,
-0.0006283
],
[
0.00109881,
0.00053585,
0.00016092
],
[
-0.00114999,
-0.00194607,
-0.00051406
],
[
0.00050817,
0.00017747,
-0.00016885
],
[
0.00280504,
-0.0015373,
-0.00060008
],
[
-0.00179618,
-0.00131706,
-0.00062751
],
[
0.00046339,
0.00167478,
-0.00074328
],
[
0.00053878,
0.00258597,
-0.00061815
],
[
0.00051254,
0.00085427,
0.00010417
],
[
-0.00537938,
0.00025543,
-0.00060281
],
[
0.00179403,
-0.00002049,
0.00238241
],
[
0.00202581,
0.00032775,
-0.0026132
],
[
0.00082075,
-0.00061543,
0.00143882
],
[
0.00036144,
0.00061126,
-0.00219271
],
[
0.00215881,
0.00005623,
-0.00065998
],
[
0.00090156,
-0.00103109,
0.00307086
],
[
0.00160377,
-0.00046575,
-0.00064746
],
[
0.00083671,
0.0004566,
-0.00348935
]
] |
[
[
2.084585506285214e-27,
1.8107426591968696e-26,
2.922286049624337e-26
],
[
1.8107424559971784e-26,
6.602595557388469e-27,
-4.135139763254249e-29
],
[
2.9222880066590333e-26,
-4.1351432870615943e-29,
-2.2005062896205188e-31
]
] | null | null | null | null | null | null | 1.331725
| 0.056549
| null |
CO_7323034363843342193631263
|
7323034363843342193631263278526965648980699969568301602700506929796730230039274458597296596407404056056663735693585072624183951747338293435657928624320975
|
8486691090540182191881426309828965644578716110375484808002367264136235058859311400723401492023041577406801301743103153353723508558626218266999257911084816
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.8897441324764785
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2494"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4518114741335219354734403
|
4518114741335219354734403737233595593543168744351303376930749990239709357835168882100858929851973231282608139887615975721675502541022096053932521375239865
| 2025-04-16T20:11:35
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -490.979402
|
[
[
-1.32592749,
-0.04072127,
0.05343606
],
[
0.10120314,
-0.02182554,
-0.0141935
],
[
0.09554986,
0.02293551,
0.01833312
],
[
0.00257809,
0.0797654,
-0.02255152
],
[
0.00462433,
0.0015833,
0.00250901
],
[
-0.00033412,
-0.07794038,
0.02743243
],
[
0.0672602,
0.07124555,
0.05128238
],
[
-0.06633951,
0.00467157,
0.03813817
],
[
0.00522725,
0.00123492,
0.00276953
],
[
0.00328505,
0.08060145,
0.05436686
],
[
0.00518031,
0.00121689,
-0.00056722
],
[
-0.00047923,
-0.00275824,
-0.08398155
],
[
0.00312569,
0.03370368,
-0.01057705
],
[
-0.00046177,
-0.00179467,
-0.00350466
],
[
0.00403008,
0.0011726,
-0.00048329
],
[
-0.63402763,
-0.36413719,
-1.10668457
],
[
0.07149331,
-0.03702532,
-0.02741735
],
[
0.03192919,
-0.0134299,
-0.01226191
],
[
0.0027126,
0.00326954,
0.03676372
],
[
-0.00036366,
-0.00208469,
-0.0325673
],
[
0.00457342,
0.00174092,
0.00247358
],
[
-0.00388844,
-0.03162321,
0.01307282
],
[
0.00490802,
0.00078148,
0.00179936
],
[
0.00418633,
0.00040832,
0.00238199
],
[
0.03118851,
0.01924893,
0.09868615
],
[
0.00399025,
0.00123454,
0.00276552
],
[
-0.02742442,
0.01347539,
0.01156526
],
[
0.31359906,
0.05589986,
0.0357983
],
[
0.36646197,
-0.09202343,
-0.07123194
],
[
0.00799463,
-0.00055933,
-0.00092331
],
[
0.21001475,
0.00553079,
0.01030293
],
[
-0.00686359,
-0.00037923,
-0.00336152
],
[
-0.00812372,
-0.00106227,
0.00082974
],
[
0.01579743,
0.00067905,
0.01519398
],
[
-0.00940792,
0.00035532,
-0.00601996
],
[
0.01923478,
-0.0030097,
0.00319796
],
[
0.31373228,
0.05617512,
0.17110132
],
[
-0.01127674,
-0.00533627,
-0.00059457
],
[
-0.00766964,
-0.00096043,
0.00025021
],
[
0.0073783,
-0.00508845,
0.00534265
],
[
-0.00511014,
0.00021991,
0.00088359
],
[
-0.00503023,
0.00279444,
0.00175146
],
[
0.20769018,
0.11924043,
0.2125371
],
[
0.10176949,
0.06111424,
0.17688103
],
[
0.00319257,
0.01110105,
0.00749933
],
[
0.00639239,
0.00637471,
-0.0085052
],
[
-0.00727506,
-0.00070208,
-0.00121594
],
[
0.01209739,
-0.00494088,
0.00243392
],
[
-0.00392735,
-0.00490141,
-0.00511068
],
[
0.00140847,
0.00213821,
-0.00218143
],
[
-0.00177741,
-0.00051947,
-0.00231609
],
[
0.10250926,
0.05930407,
0.36395151
],
[
-0.0053719,
-0.00361638,
-0.00381172
],
[
-0.00523859,
-0.00277743,
-0.00566872
]
] |
[
[
1.0795131162063545e-29,
1.0708535231525473e-25,
4.517119925207729e-26
],
[
1.0708535231525473e-25,
3.817897564070712e-29,
-3.2406119785635484e-30
],
[
4.517121420248462e-26,
-3.240605525445073e-30,
-2.2502214246321847e-25
]
] | null | null | null | null | null | null | 1.327628
| 0.115302
| null |
CO_1052803220148902791182110
|
10528032201489027911821104381400451020234048785656925464139841570016995800898223492655150327415212624102485915898125947897531062268689246848295244687669198
|
3111277802941415089031355741042480342865713450751428178756470931453311294178872517698897763121411460775928876729265809352664247403369123619799479503014701
|
[
[
7.58032577,
0,
0
],
[
3.79016289,
6.56475469,
0
],
[
3.79016289,
2.18825156,
6.18931008
]
] |
[
[
1.293387627505029,
0.7294171583233124,
0.5157758193689664
],
[
3.790162885833333,
0.7294171583233124,
0.5157758193689664
],
[
6.316938117232247,
0.7294171583233124,
0.5157758193689664
],
[
2.526775233898914,
2.9176687654216775,
0.5157758193689664
],
[
5.053550541101086,
2.9176687654216775,
0.5157758193689664
],
[
7.5803257725,
2.9176687654216775,
0.5157758193689664
],
[
3.7901628512650376,
5.105920306872495,
0.5157758193689664
],
[
6.3169381584672095,
5.105920306872495,
0.5157758193689664
],
[
8.843713389866123,
5.105920306872495,
0.5157758193689664
],
[
2.5267752338989142,
1.4588343595783229,
2.578879220631034
],
[
5.053550541101086,
1.4588343595783229,
2.578879220631034
],
[
7.5803257725,
1.4588343595783229,
2.578879220631034
],
[
3.7901628891666665,
3.6470859666766877,
2.578879220631034
],
[
6.316938196368839,
3.6470859666766877,
2.578879220631034
],
[
8.843713427767753,
3.6470859666766877,
2.578879220631034
],
[
5.0685504930878835,
5.843997754383876,
2.6033740960967426
],
[
7.580325813734962,
5.835337508127505,
2.578879220631034
],
[
10.107101045133875,
5.835337508127505,
2.578879220631034
],
[
3.7901628512650376,
2.1882515389508175,
4.641982560000001
],
[
6.3169381584672095,
2.1882515389508175,
4.641982560000001
],
[
8.843713389866123,
2.1882515389508175,
4.641982560000001
],
[
5.05355050653279,
4.376503146049182,
4.641982560000001
],
[
7.580325813734962,
4.376503146049182,
4.641982560000001
],
[
10.107101045133875,
4.376503146049182,
4.641982560000001
],
[
6.316938123898914,
6.5647546875,
4.641982560000001
],
[
8.843713431101085,
6.5647546875,
4.641982560000001
],
[
11.3704886625,
6.5647546875,
4.641982560000001
],
[
0,
0,
0
],
[
2.526775231398914,
0,
0
],
[
5.053550538601086,
0,
0
],
[
1.2633876173661236,
2.1882515414508177,
0
],
[
3.790162848765038,
2.1882515414508177,
0
],
[
6.316938155967209,
2.1882515414508177,
0
],
[
2.526775272633876,
4.376503148549182,
0
],
[
5.05355050403279,
4.376503148549182,
0
],
[
7.580325811234962,
4.376503148549182,
0
],
[
1.2633876173661236,
0.7294171793724947,
2.063103339368966
],
[
3.790162848765038,
0.7294171793724947,
2.063103339368966
],
[
6.316938155967209,
0.7294171793724947,
2.063103339368966
],
[
2.526775234732247,
2.9176687208233125,
2.063103339368966
],
[
5.053550466131162,
2.9176687208233125,
2.063103339368966
],
[
7.580325773333333,
2.9176687208233125,
2.063103339368966
],
[
3.79016289,
5.105920327921677,
2.063103339368966
],
[
6.3169381213989135,
5.105920327921677,
2.063103339368966
],
[
8.843713428601086,
5.105920327921677,
2.063103339368966
],
[
2.526775272633876,
1.4588343806275053,
4.126206740631034
],
[
5.05355050403279,
1.4588343806275053,
4.126206740631034
],
[
7.580325811234962,
1.4588343806275053,
4.126206740631034
],
[
3.79016289,
3.6470859220783227,
4.126206740631034
],
[
6.316938121398914,
3.6470859220783227,
4.126206740631034
],
[
8.843713428601086,
3.6470859220783227,
4.126206740631034
],
[
5.053550545267752,
5.835337529176687,
4.126206740631034
],
[
7.580325776666666,
5.835337529176687,
4.126206740631034
],
[
10.107101083868839,
5.835337529176687,
4.126206740631034
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1996"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4518933293898711504211045
|
4518933293898711504211045724776513307244036701967953380713956685845265440302885408112343480927897530636667446475454879039613358539749546188974766292529445
| 2025-04-16T18:57:08
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341471
|
[
[
-1.3199528,
0.03705857,
0.02624252
],
[
0.10463268,
-0.02173502,
-0.01495238
],
[
0.097284,
0.02123327,
0.01542508
],
[
0.00101431,
-0.07884524,
0.02534815
],
[
0.00139421,
0.07888629,
-0.02461085
],
[
0.00340612,
0.00064063,
-0.00019081
],
[
-0.00011091,
-0.03784811,
0.00989542
],
[
0.00353229,
-0.0004804,
-0.0000296
],
[
0.0021431,
0.03491089,
-0.00956441
],
[
-0.02916044,
-0.01930983,
-0.00960908
],
[
0.0011723,
-0.00342838,
0.0023762
],
[
0.03021448,
-0.09473061,
0.01285894
],
[
0.00207755,
-0.00274067,
0.00013875
],
[
-0.06777086,
-0.04071793,
-0.02480694
],
[
0.07094636,
-0.0797369,
-0.01494816
],
[
0.03286678,
0.01891095,
0.01267006
],
[
0.06898032,
0.03854405,
0.02533848
],
[
-0.69195571,
1.12467325,
0.0235538
],
[
0.00325725,
0.0000332,
-0.00220295
],
[
-0.00035856,
-0.00084866,
-0.00028695
],
[
-0.0013514,
0.0006589,
-0.00191397
],
[
0.00090594,
-0.00048714,
-0.00009098
],
[
0.00098157,
-0.00041197,
0.00009252
],
[
0.00089143,
0.00078123,
0.00227913
],
[
-0.00022389,
0.00015295,
0.00190422
],
[
0.00056758,
-0.0004874,
0.00008654
],
[
0.00148296,
-0.00287853,
0.00046077
],
[
0.36687856,
-0.09467204,
-0.06816531
],
[
0.01294612,
0.0006249,
-0.00029827
],
[
0.31562061,
0.06259272,
0.0443357
],
[
0.20582864,
-0.00329152,
-0.00170776
],
[
-0.00796722,
-0.00124538,
-0.00321449
],
[
-0.00744982,
0.00181373,
0.00298998
],
[
0.01219432,
-0.00032484,
-0.00833536
],
[
0.01191266,
0.00071792,
0.00833305
],
[
-0.00490361,
0.00063318,
-0.00069374
],
[
0.00765002,
-0.00369181,
0.00035509
],
[
-0.0070667,
0.00557098,
0.00299156
],
[
0.11417357,
-0.29723371,
0.04348112
],
[
0.00288523,
-0.01069844,
0.00839643
],
[
-0.00259421,
0.00656507,
-0.00352175
],
[
0.00621878,
-0.01058511,
0.00001914
],
[
0.00515762,
-0.01006642,
-0.00884339
],
[
0.10456343,
-0.17693481,
-0.00120874
],
[
0.26737416,
-0.27038796,
-0.06817747
],
[
-0.0001562,
-0.00037199,
-0.00059508
],
[
-0.00057142,
-0.00004534,
0.00013728
],
[
-0.00173036,
-0.01252765,
0.00015322
],
[
-0.00045244,
0.00120069,
0.00013447
],
[
-0.00021346,
0.00090301,
-0.00005482
],
[
-0.00143477,
0.00109944,
-0.00017845
],
[
-0.00085361,
0.00087007,
0.0001438
],
[
-0.00127188,
0.00223398,
-0.00030164
],
[
0.01024016,
-0.00508894,
0.00046854
],
[
-0.00140858,
0.00155003,
-0.02789399
],
[
-0.00195595,
0.0001117,
-0.00010477
],
[
-0.0014015,
-0.00122666,
0.02784623
],
[
0.00101382,
0.00081609,
0.00021626
],
[
-0.00014408,
0.00151811,
-0.00113807
],
[
-0.00069401,
-0.00036576,
0.00137782
],
[
0.000151,
0.00182058,
-0.00208136
],
[
0.00031648,
-0.00079438,
0.00247542
],
[
-0.00215202,
0.00025872,
-0.00019231
],
[
-0.00237204,
0.00315786,
0.06887507
],
[
-0.00072131,
0.00079534,
0.00131116
],
[
-0.00086385,
-0.00019964,
-0.04015636
],
[
0.00271733,
-0.00006616,
0.00189234
],
[
-0.00140355,
0.00079364,
-0.00116369
],
[
-0.00105227,
0.00021278,
-0.00004675
],
[
-0.00018968,
0.00012613,
-0.00225824
],
[
0.00114232,
-0.00244906,
0.0003892
],
[
-0.00452117,
0.00049606,
-0.02788681
],
[
-0.0013548,
0.00170277,
-0.00019428
],
[
-0.00001582,
0.00078053,
-0.00013698
],
[
0.00068284,
0.00236051,
-0.0674547
],
[
0.00083246,
0.00008862,
-0.00000996
],
[
-0.00138234,
-0.00061939,
0.00045335
],
[
-0.001064,
0.0016443,
-0.0002629
],
[
-0.00153926,
-0.00103557,
0.0003026
],
[
0.00010751,
-0.00111298,
-0.00076512
],
[
-0.00145778,
0.00049331,
0.06886386
],
[
0.20281276,
-0.00170137,
-0.0057019
],
[
-0.0026762,
-0.0023889,
-0.00136662
],
[
-0.00290813,
-0.00064194,
-0.000431
],
[
-0.00152825,
-0.00144837,
0.00044289
],
[
-0.00248838,
-0.00059004,
-0.00196689
],
[
0.00128963,
-0.00143592,
0.00205638
],
[
-0.00151425,
0.00129326,
0.00255991
],
[
0.00131138,
-0.00032834,
0.00141089
],
[
-0.00491735,
0.00290044,
0.00096335
],
[
0.0006805,
0.00284924,
0.00089648
],
[
0.00120616,
0.00016198,
-0.0001506
],
[
-0.00152225,
0.0022352,
0.00163572
],
[
0.0006281,
-0.00018046,
-0.00006074
],
[
-0.00100682,
0.00166941,
-0.00041284
],
[
-0.00050272,
0.00351294,
-0.00136514
],
[
-0.00214876,
0.00031331,
-0.0012641
],
[
-0.00073993,
0.00205379,
0.00044343
],
[
0.1025335,
-0.17442478,
-0.00223702
],
[
-0.0057795,
-0.00082291,
0.00015235
],
[
0.00184711,
-0.00031817,
0.0020655
],
[
0.00257636,
-0.00052756,
-0.00188609
],
[
0.00088518,
-0.00090071,
0.00142547
],
[
0.00106028,
0.00032321,
-0.00154224
],
[
0.00160376,
-0.001137,
-0.00014024
],
[
0.00163661,
-0.00043848,
0.00355098
],
[
0.00161116,
-0.00044926,
-0.00004309
],
[
0.00093546,
0.00010684,
-0.00339852
]
] |
[
[
-1.8817618220643858e-26,
7.223699685027203e-26,
1.2053541854729882e-25
],
[
7.223699173904685e-26,
9.957869132628926e-27,
-2.3195441888401155e-26
],
[
1.2053547607165252e-25,
-2.3195451475349567e-26,
8.184364867519584e-28
]
] | null | null | null | null | null | null | 1.320734
| 0.059361
| null |
CO_4233555589156674938798303
|
4233555589156674938798303747038025812078369976283504205109454172327531197468390317440746875855874571579474324662679377803641212908324637795857482026614656
|
7839295654131055391020203853898310930898407496315954984270711131170813999347283072543933114942428275871090282356903982278473363512848968162279246039873628
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.527883058894745,
5.777277657613198,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2027"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1025385275129928909274571
|
10253852751299289092745719616369309188386158482040108433538496496217090897677579753446421083512503176256170757268458926389810587472203320554093998144420169
| 2025-04-16T17:42:29
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.495153
|
[
[
-0.00494208,
-1.88624155,
-1.9e-7
],
[
-0.00464942,
-0.05241728,
-4.3e-7
],
[
-0.00508306,
0.02138955,
-4.4e-7
],
[
0.00135094,
0.01814644,
-4.7e-7
],
[
0.01366367,
-0.04736085,
-4.9e-7
],
[
-0.00773354,
0.04051803,
-2.8e-7
],
[
-0.08158671,
-0.05365064,
-4.6e-7
],
[
0.09256736,
-0.0471893,
-4.5e-7
],
[
-0.00176639,
0.02729958,
-4.5e-7
],
[
-0.00163499,
0.03560554,
-4.6e-7
],
[
0.00437455,
0.04050794,
-2.8e-7
],
[
0.09778062,
-0.04887706,
-4.6e-7
],
[
-0.09759001,
-0.04240022,
-4.5e-7
],
[
-0.01136808,
0.02734631,
-4.5e-7
],
[
0.0069916,
0.03552012,
-4.6e-7
],
[
-0.00768448,
-0.05273207,
2.6e-7
],
[
0.02285881,
0.00493623,
4.5e-7
],
[
-0.00315308,
-0.01787243,
4.5e-7
],
[
-0.00192788,
-0.03174207,
4.5e-7
],
[
-0.01023443,
-0.02146588,
4.5e-7
],
[
-0.00373319,
0.79351789,
2.6e-7
],
[
-0.03164166,
0.01102021,
4.5e-7
],
[
-0.00529596,
-0.02376156,
4.5e-7
],
[
0.00029474,
-0.02313455,
4.5e-7
],
[
0.04056945,
0.00482985,
4.5e-7
],
[
0.02043369,
-0.04392672,
2.6e-7
],
[
-0.21073319,
-0.46372942,
4.6e-7
],
[
0.2144421,
-0.47084339,
4.5e-7
],
[
-0.0269848,
-0.03332106,
4.5e-7
],
[
0.00313358,
-0.03560163,
4.5e-7
],
[
-0.07759544,
0.11380735,
-4.5e-7
],
[
-0.00805121,
0.02480992,
-6.1e-7
],
[
-0.00149262,
0.02757799,
-4.6e-7
],
[
-0.00072801,
0.03699957,
-4.6e-7
],
[
0.08801471,
0.10741806,
-4.5e-7
],
[
0.10440797,
0.11858561,
-4.5e-7
],
[
0.00440822,
0.02483552,
-6.2e-7
],
[
0.00686314,
0.0274941,
-4.6e-7
],
[
-0.01091544,
0.03706136,
-4.6e-7
],
[
-0.10495902,
0.11222025,
-4.5e-7
],
[
-0.00204018,
0.1152459,
-4.7e-7
],
[
-0.00538916,
1.80788058,
5e-8
],
[
0.01106404,
0.1092381,
-4.3e-7
],
[
0.00199669,
0.04571403,
-4.5e-7
],
[
-0.00597712,
0.04242648,
-4.7e-7
],
[
-0.17523706,
0.39046993,
4.6e-7
],
[
0.02043581,
-0.02133789,
4e-7
],
[
0.00295586,
-0.02745262,
4.6e-7
],
[
-0.02660036,
-0.0311127,
4.5e-7
],
[
0.17816037,
0.39764825,
4.5e-7
],
[
0.0235562,
-0.07040524,
4.5e-7
],
[
-0.00803007,
-0.01385783,
3.9e-7
],
[
-0.01001936,
-0.04222635,
4.6e-7
],
[
-0.0008918,
-0.03254935,
4.5e-7
],
[
-0.004468,
-0.04712247,
4.5e-7
],
[
-0.02955277,
-0.07371736,
4.5e-7
],
[
-0.00405694,
-0.69671001,
4e-7
],
[
0.03864185,
-0.06646088,
4.6e-7
],
[
0.00088448,
-0.04075352,
4.5e-7
],
[
-0.00610294,
-0.04009683,
4.5e-7
]
] |
[
[
-1.6675520662858736e-25,
1.94134675085653e-42,
0
],
[
1.94134675085653e-42,
2.431075784357771e-25,
9.47745978587271e-49
],
[
0,
9.47745978587271e-49,
4.236726714546859e-27
]
] | null | null | null | null | null | null | 1.886248
| 0.164641
| null |
CO_1282659127271562859893881
|
12826591272715628598938818695867047403931641390832435792560493564722175754379545458840347154394947776999417920599437273739768181288822858572653895582754793
|
2677850560991364872802317265471724916041164831032620053961263944552523038728957218751376498358029334494960682212705251198072703887175000208109631151502261
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.307928507470706,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.66625906669029,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2352"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4954651614588525217350375
|
4954651614588525217350375889086312275377704006587291512953614887664747867020799545884520636045821799918409788968065078415267870143600235119700874631793696
| 2025-04-16T18:16:41
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341391
|
[
[
-1.32234475,
0.03631581,
0.02569154
],
[
0.10353152,
-0.02086498,
-0.01485631
],
[
0.0977208,
0.02118765,
0.01512486
],
[
0.0006182,
-0.0784788,
0.02534317
],
[
0.00084524,
0.07959404,
-0.02474417
],
[
0.00274728,
-0.00034573,
0.00010806
],
[
0.00058468,
-0.03662892,
0.0103312
],
[
0.00274592,
-0.00087601,
0.00021287
],
[
0.0009608,
0.03727038,
-0.00974179
],
[
0.00548512,
0.0007375,
-0.0015278
],
[
0.00313247,
-0.00185302,
0.00361078
],
[
-0.20324691,
0.00000189,
0.00012352
],
[
0.00302347,
-0.00015859,
-0.00039247
],
[
0.00021529,
0.00005779,
-0.00001636
],
[
0.0026346,
0.0002363,
0.00044347
],
[
0.00034891,
0.00132286,
0.00237457
],
[
0.0028046,
0.00155704,
0.00114397
],
[
0.00316048,
-0.00299072,
-0.00318037
],
[
0.00020589,
0.00000661,
0.00204844
],
[
-0.00203063,
-0.00069186,
-0.00238687
],
[
0.00485953,
0.00062122,
0.00027674
],
[
0.00008799,
-0.00074629,
-0.00153807
],
[
-0.00077471,
0.00011543,
0.00017156
],
[
-0.0001848,
0.00051305,
0.00157166
],
[
-0.00093214,
0.00143567,
-0.00041745
],
[
-0.00036827,
-0.0005806,
-0.00365973
],
[
-0.00001338,
-0.00090649,
0.00382008
],
[
0.36824122,
-0.09576515,
-0.06815094
],
[
0.01300684,
-0.00016838,
0.00010217
],
[
0.31583241,
0.06224275,
0.04358624
],
[
0.20603228,
-0.0029082,
-0.00113712
],
[
-0.00711067,
-0.00183372,
-0.00357811
],
[
-0.00706072,
0.00184096,
0.00297377
],
[
0.01286222,
-0.0002472,
-0.00889329
],
[
0.01160893,
0.00061791,
0.00834327
],
[
-0.00380886,
0.00031212,
0.00008703
],
[
0.01158338,
-0.00738429,
0.00052899
],
[
-0.00053473,
0.00132743,
-0.06885051
],
[
0.01143178,
0.00533602,
0.06733204
],
[
-0.00239746,
-0.00106506,
0.0001956
],
[
-0.00001466,
0.0005743,
-0.00040096
],
[
-0.0017169,
0.00032796,
0.00069643
],
[
-0.00181505,
0.00155443,
-0.00024948
],
[
0.00089151,
-0.00025363,
0.00012249
],
[
-0.00000611,
-0.0011604,
0.0000057
],
[
0.00093485,
0.00025176,
-0.00068371
],
[
0.00149004,
0.00183923,
0.02790021
],
[
0.00058432,
-0.00154189,
-0.02708307
],
[
0.00006013,
-0.00103854,
-0.0013858
],
[
-0.00033595,
0.00154292,
0.00149593
],
[
-0.00200228,
-0.00024677,
-0.00059873
],
[
-0.00061646,
0.00119248,
0.00264169
],
[
0.00209192,
-0.00000505,
-0.00038352
],
[
-0.00191776,
-0.00119366,
-0.00246783
],
[
-0.00164,
0.00183909,
-0.02790057
],
[
-0.00108486,
0.00025169,
0.00068387
],
[
-0.00073391,
-0.00154204,
0.02708291
],
[
0.00185255,
-0.00024527,
0.00059855
],
[
0.0001859,
0.00154284,
-0.00149595
],
[
-0.00020986,
-0.00104021,
0.00138566
],
[
0.00046948,
0.00119242,
-0.00264177
],
[
0.0017665,
-0.00119473,
0.00246809
],
[
-0.0022432,
-0.00000409,
0.00038314
],
[
0.00038478,
0.00132737,
0.06884989
],
[
-0.01173339,
-0.00738442,
-0.00052879
],
[
-0.01158133,
0.00533585,
-0.06733242
],
[
0.00156718,
0.00032937,
-0.00069623
],
[
-0.00013539,
0.00057423,
0.00040091
],
[
0.00224771,
-0.0010668,
-0.00019569
],
[
0.00166808,
0.00155437,
0.00024945
],
[
-0.00014516,
-0.00116148,
-0.00000538
],
[
-0.0010428,
-0.00025268,
-0.00012289
],
[
-0.01315681,
-0.00016859,
-0.0001021
],
[
-0.36840008,
-0.09577131,
0.06815613
],
[
-0.3159735,
0.06223735,
-0.04358174
],
[
0.00691099,
0.00184257,
-0.00297344
],
[
0.00696062,
-0.00183375,
0.00357833
],
[
-0.20618185,
-0.00291133,
0.00113804
],
[
-0.01300926,
-0.0002472,
0.00889361
],
[
0.00365757,
0.0003111,
-0.0000865
],
[
-0.01176008,
0.00061896,
-0.00834328
],
[
0.20339527,
0.00000144,
-0.00012238
],
[
-0.00297976,
-0.0018529,
-0.00361069
],
[
-0.00533676,
0.00073865,
0.00152756
],
[
-0.00287387,
-0.00015854,
0.00039257
],
[
-0.00248465,
0.00023795,
-0.00044326
],
[
-0.00006537,
0.00005623,
0.00001631
],
[
-0.00265495,
0.0015571,
-0.00114362
],
[
-0.00019925,
0.00132297,
-0.00237476
],
[
-0.00301035,
-0.00299062,
0.00318047
],
[
-0.0975725,
0.02118722,
-0.01512476
],
[
-0.10337886,
-0.02086569,
0.01485602
],
[
1.32249427,
0.03633048,
-0.02570166
],
[
-0.00046875,
-0.07847916,
-0.02534365
],
[
-0.00259736,
-0.00034406,
-0.0001081
],
[
-0.00069557,
0.07959266,
0.02474342
],
[
-0.00259627,
-0.000876,
-0.00021281
],
[
-0.00043484,
-0.03662831,
-0.01033174
],
[
-0.00081059,
0.03727036,
0.00974136
],
[
-0.00471118,
0.00062031,
-0.00027614
],
[
0.00218336,
-0.00069182,
0.00238695
],
[
-0.00005752,
0.00000763,
-0.0020488
],
[
0.00006164,
-0.00074624,
0.00153816
],
[
0.00033468,
0.00051472,
-0.00157142
],
[
0.00092462,
0.00011387,
-0.00017164
],
[
0.00051796,
-0.00058052,
0.00365998
],
[
0.00108182,
0.00143577,
0.00041726
],
[
0.00016347,
-0.00090638,
-0.00382006
]
] |
[
[
-5.851243913535256e-28,
-2.132620335980665e-33,
2.36480481344984e-25
],
[
-2.13271798417711e-33,
3.514350456029216e-29,
7.846730325348042e-40
],
[
2.364805489584807e-25,
7.846730325348042e-40,
8.188772058735908e-28
]
] | null | null | null | null | null | null | 1.323243
| 0.060109
| null |
CO_1016756944677492217782875
|
10167569446774922177828754374291956970215909069461160503335077156450642389639611304642276759124203288878916797339961075179331580994102318856897321352675992
|
7802871154227091254451675774053721995653758439815122269089452572682233008055176712755793561675058870183482478391284900379580484283431277493528555672736275
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
4.995767374168353,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__79"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4955198983391952695783188
|
4955198983391952695783188398638581091385818657117982394594933693995055160248059954371500395467704710446584339172899285158184101744607282698406736143545274
| 2025-04-16T16:05:52
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -490.979385
|
[
[
-1.32613022,
0.02824247,
0.02458101
],
[
0.09944713,
-0.02426603,
-0.01581223
],
[
0.09409282,
0.01635054,
0.01831747
],
[
-0.0042033,
0.07350134,
-0.02448412
],
[
0.00395501,
-0.00182621,
0.00330933
],
[
-0.00034694,
-0.07979458,
0.02593784
],
[
0.10802748,
0.21339478,
-0.00650886
],
[
-0.00070988,
-0.03373974,
0.00698658
],
[
-0.00163592,
-0.00294776,
-0.00205847
],
[
0.00513003,
0.0091519,
0.08271084
],
[
0.01064454,
0.0086427,
-0.00799169
],
[
-0.00261581,
-0.00755285,
-0.07908348
],
[
0.10734781,
0.30312416,
-0.04033555
],
[
-0.002546,
-0.00742907,
-0.00081311
],
[
-0.00093099,
-0.00604916,
-0.00201894
],
[
0.26013639,
0.27061954,
0.06532463
],
[
0.00727451,
0.01005602,
0.00908867
],
[
0.11114279,
0.18066522,
0.0007229
],
[
0.00051339,
0.0151379,
0.03843697
],
[
-0.00118308,
-0.00401818,
-0.03459152
],
[
0.00291403,
-0.0015732,
0.0002127
],
[
-0.00581938,
-0.00594463,
0.00028169
],
[
0.00247399,
-0.00252569,
0.00002429
],
[
0.00544914,
-0.00330856,
0.00065789
],
[
0.01290807,
0.00749934,
-0.00327734
],
[
0.00202337,
-0.00128535,
0.00023258
],
[
-0.00228918,
-0.0012978,
-0.00082182
],
[
0.313389,
0.06132751,
-0.04111172
],
[
0.3679269,
-0.08909522,
-0.06589616
],
[
0.00970969,
0.00256252,
-0.00022444
],
[
0.21225127,
0.00045502,
-0.00126799
],
[
-0.00510454,
0.00351065,
-0.00205261
],
[
-0.00735141,
0.00214465,
0.00094051
],
[
0.01317461,
-0.0012573,
0.08963714
],
[
-0.00804624,
-0.00122951,
-0.00020717
],
[
0.01340413,
0.00242035,
-0.00739046
],
[
0.2803461,
0.0739305,
0.01316047
],
[
-0.00460669,
0.00134013,
0.00068732
],
[
-0.07407661,
0.04272188,
0.0244741
],
[
0.0227234,
0.08986306,
-0.01827768
],
[
-0.02995201,
0.01780669,
0.00909803
],
[
-0.00292273,
0.00679768,
0.00203017
],
[
-0.6939782,
-1.12996951,
-0.02845592
],
[
0.02788195,
-0.01444693,
-0.00699454
],
[
0.066209,
-0.03768738,
-0.02596313
],
[
0.01320154,
0.01073865,
-0.00444695
],
[
-0.007269,
0.00206881,
-0.00097168
],
[
0.01284073,
-0.00377141,
0.00500341
],
[
-0.00226157,
-0.00070638,
-0.03418106
],
[
0.00025778,
0.00569878,
-0.00025905
],
[
0.00065018,
0.00298483,
-0.00072984
],
[
0.00099462,
0.00012848,
0.03406334
],
[
-0.00065116,
0.00119044,
0.00136697
],
[
-0.00381054,
-0.0023541,
-0.00105936
]
] |
[
[
-2.2234167979611144e-25,
2.7843929300482387e-27,
9.934301075631638e-29
],
[
2.7843888474490266e-27,
5.412670193736581e-28,
-2.0100742255782628e-26
],
[
9.934313717374818e-29,
-2.010075314834489e-26,
-1.8273181965505112e-29
]
] | null | null | null | null | null | null | 1.326659
| 0.11773
| null |
CO_4804879861478902101065355
|
4804879861478902101065355490086041674624613735488124781323303985985240614498922696115480580442853459480952551113463015764604066395055059775088233467390528
|
10284551347388006241595617498146434911322767520134685410081047678101562249014404304249202630260308296348271570061895317994318364468092856949103161275915736
|
[
[
7.58032577,
0,
0
],
[
3.79016289,
6.56475469,
0
],
[
3.79016289,
2.18825156,
6.18931008
]
] |
[
[
1.293387627505029,
0.7294171583233124,
0.5157758193689664
],
[
3.790162885833333,
0.7294171583233124,
0.5157758193689664
],
[
6.316938117232247,
0.7294171583233124,
0.5157758193689664
],
[
2.526775233898914,
2.9176687654216775,
0.5157758193689664
],
[
5.053550541101086,
2.9176687654216775,
0.5157758193689664
],
[
7.5803257725,
2.9176687654216775,
0.5157758193689664
],
[
3.7901628512650376,
5.105920306872495,
0.5157758193689664
],
[
6.3169381584672095,
5.105920306872495,
0.5157758193689664
],
[
8.843713389866123,
5.105920306872495,
0.5157758193689664
],
[
2.5267752338989142,
1.4588343595783229,
2.578879220631034
],
[
5.053550541101086,
1.4588343595783229,
2.578879220631034
],
[
7.5803257725,
1.4588343595783229,
2.578879220631034
],
[
3.7901628891666665,
3.6470859666766877,
2.578879220631034
],
[
6.316938196368839,
3.6470859666766877,
2.578879220631034
],
[
8.843713427767753,
3.6470859666766877,
2.578879220631034
],
[
5.05355050653279,
5.835337508127505,
2.578879220631034
],
[
7.580325813734962,
5.835337508127505,
2.578879220631034
],
[
10.107101045133875,
5.835337508127505,
2.578879220631034
],
[
3.7901628512650376,
2.1882515389508175,
4.641982560000001
],
[
6.3169381584672095,
2.1882515389508175,
4.641982560000001
],
[
8.843713389866123,
2.1882515389508175,
4.641982560000001
],
[
5.05355050653279,
4.376503146049182,
4.641982560000001
],
[
7.580325813734962,
4.376503146049182,
4.641982560000001
],
[
10.107101045133875,
4.376503146049182,
4.641982560000001
],
[
6.316938123898914,
6.5647546875,
4.641982560000001
],
[
8.843713431101085,
6.5647546875,
4.641982560000001
],
[
11.3704886625,
6.5647546875,
4.641982560000001
],
[
0,
0,
0
],
[
2.526775231398914,
0,
0
],
[
5.053550538601086,
0,
0
],
[
1.2633876173661236,
2.1882515414508177,
0
],
[
3.790162848765038,
2.1882515414508177,
0
],
[
6.316938155967209,
2.1882515414508177,
0
],
[
2.526775272633876,
4.376503148549182,
0
],
[
5.05355050403279,
4.376503148549182,
0
],
[
7.580325811234962,
4.376503148549182,
0
],
[
1.2633876173661236,
0.7294171793724947,
2.063103339368966
],
[
3.790162848765038,
0.7294171793724947,
2.063103339368966
],
[
6.316938155967209,
0.7294171793724947,
2.063103339368966
],
[
2.526775234732247,
2.9176687208233125,
2.063103339368966
],
[
5.053550466131162,
2.9176687208233125,
2.063103339368966
],
[
7.580325773333333,
2.9176687208233125,
2.063103339368966
],
[
3.8051628765550927,
5.131901066730367,
2.063103339368966
],
[
6.3169381213989135,
5.105920327921677,
2.063103339368966
],
[
8.843713428601086,
5.105920327921677,
2.063103339368966
],
[
2.526775272633876,
1.4588343806275053,
4.126206740631034
],
[
5.05355050403279,
1.4588343806275053,
4.126206740631034
],
[
7.580325811234962,
1.4588343806275053,
4.126206740631034
],
[
3.79016289,
3.6470859220783227,
4.126206740631034
],
[
6.316938121398914,
3.6470859220783227,
4.126206740631034
],
[
8.843713428601086,
3.6470859220783227,
4.126206740631034
],
[
5.053550545267752,
5.835337529176687,
4.126206740631034
],
[
7.580325776666666,
5.835337529176687,
4.126206740631034
],
[
10.107101083868839,
5.835337529176687,
4.126206740631034
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2701"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1070595068739424270568214
|
10705950687394242705682145391217827993542751346208170779208226682909503080136099651237258561672237992122826401700889282069278199471575206690242084077027008
| 2025-04-17T17:56:16
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.228358
|
[
[
-2.24794282,
-0.00020274,
-4.8e-7
],
[
-0.03465309,
0.0146635,
-3.9e-7
],
[
0.04416832,
-0.02268124,
-3.9e-7
],
[
-0.05901519,
-0.00154794,
-3.9e-7
],
[
0.02940635,
0.01001059,
-5.2e-7
],
[
0.00528283,
0.03265707,
-5.2e-7
],
[
0.21974227,
-0.41302228,
-5.2e-7
],
[
0.04581968,
0.00938596,
-5.2e-7
],
[
0.01905743,
-0.003711,
-5.2e-7
],
[
-0.01390826,
0.01152931,
-5.2e-7
],
[
-0.01326562,
-0.10915928,
-5.2e-7
],
[
0.01924895,
-0.00386827,
-5.2e-7
],
[
0.02637199,
-0.0131269,
-5.2e-7
],
[
0.05373129,
-0.03774785,
-5.2e-7
],
[
-0.00667883,
0.02797415,
-5.2e-7
],
[
0.0306571,
-0.01034474,
-5.2e-7
],
[
1.03355192,
0.00524355,
4.2e-7
],
[
0.0284379,
-0.01582437,
4.2e-7
],
[
-0.04014759,
0.01411032,
4.2e-7
],
[
0.381478,
-0.00000424,
4.2e-7
],
[
-0.03234905,
0.0145189,
5.2e-7
],
[
-0.27112752,
-0.38436975,
5.2e-7
],
[
0.0497354,
0.000094,
5.2e-7
],
[
-0.04832491,
0.02804926,
5.2e-7
],
[
-0.02146848,
-0.00428772,
5.2e-7
],
[
0.0203228,
-0.10919432,
5.2e-7
],
[
0.00987509,
0.01859479,
5.2e-7
],
[
-0.01985935,
0.00252487,
5.2e-7
],
[
-0.02679907,
-0.0088839,
5.2e-7
],
[
-0.0552674,
0.00617416,
5.2e-7
],
[
0.00958025,
0.0011777,
5.2e-7
],
[
-0.03358414,
-0.02424832,
5.2e-7
],
[
0.34836949,
-0.14006467,
-5.2e-7
],
[
0.12464549,
0.05816346,
-5.2e-7
],
[
-0.01070292,
0.09092845,
-6.4e-7
],
[
0.00711075,
-0.00532833,
-5.2e-7
],
[
-0.00210656,
0.00423161,
-5.2e-7
],
[
0.00148326,
0.00675877,
-5.2e-7
],
[
-0.00426152,
2.17665238,
3.8e-7
],
[
-0.00252597,
0.03096686,
-5.2e-7
],
[
-0.00062728,
0.00674592,
-5.2e-7
],
[
0.01261659,
-0.01085214,
-5.2e-7
],
[
-0.00299379,
0.09271121,
-6.4e-7
],
[
-0.01507553,
-0.00057144,
-5.2e-7
],
[
-0.02343396,
0.07234017,
-5.2e-7
],
[
-0.02209389,
0.10207074,
-5.2e-7
],
[
0.02284064,
-0.01404227,
-6.4e-7
],
[
-0.01065904,
0.03551619,
-5.2e-7
],
[
-0.01598965,
-0.07737432,
5.2e-7
],
[
0.01472182,
-0.05032011,
5.2e-7
],
[
0.02234784,
-0.42625847,
3.9e-7
],
[
-0.04118843,
0.0073526,
5.2e-7
],
[
0.00550784,
-0.0048668,
5.2e-7
],
[
-0.0023028,
-0.00674543,
5.2e-7
],
[
-0.00291252,
-0.87985159,
3.9e-7
],
[
0.00644835,
-0.02854565,
5.2e-7
],
[
-0.00259822,
-0.00470899,
5.2e-7
],
[
0.00993778,
0.01186831,
5.2e-7
],
[
0.00287075,
-0.09182044,
3.9e-7
],
[
-0.00421805,
-0.00234697,
5.2e-7
],
[
0.34862655,
0.1436863,
5.2e-7
],
[
0.11188332,
-0.10918679,
5.2e-7
],
[
-0.00393608,
0.01363912,
3.9e-7
],
[
0.02613953,
-0.03523093,
5.2e-7
]
] |
[
[
5.10294142025943e-27,
1.295200342315648e-29,
5.5272545471209647e-45
],
[
1.2951987171048825e-29,
5.7333680298494155e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.1456594315874857e-27
]
] | null | null | null | null | null | null | 2.247943
| 0.174189
| null |
CO_4715179465970858010328687
|
471517946597085801032868718369397904559385337895951593564751154122443198553718012963170948902664629578907182118487024280707037359790884700841128864985213
|
2061549596363694413016043265885139077839629266116090118472567088967113778939476867799229073371504314356972449680302801066284170610191459218496818432898464
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.452815594351955,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1534"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1071537743583858881610261
|
10715377435838588816102613662065292703669247262334697388858134432924434171641704786095757814939266708535571683007487845873248207082533544359631690381929944
| 2025-04-16T21:22:14
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.227873
|
[
[
2.17725995,
0.01995025,
3.8e-7
],
[
0.09509068,
0.00281751,
-6.4e-7
],
[
0.02084435,
0.00180242,
-6.4e-7
],
[
0.1149685,
-0.01515801,
-6.4e-7
],
[
0.03416226,
-0.02204679,
-5.2e-7
],
[
0.00169014,
-0.0128059,
-5.2e-7
],
[
0.06572093,
0.01941306,
-5.2e-7
],
[
0.02314578,
0.01576827,
-5.2e-7
],
[
0.25969889,
-0.39624206,
-5.2e-7
],
[
0.03899406,
0.0032599,
-5.2e-7
],
[
0.03408603,
0.00182562,
-5.2e-7
],
[
-0.00942916,
0.01660555,
-5.2e-7
],
[
-0.01107108,
-0.10167024,
-5.2e-7
],
[
0.01746378,
0.01508809,
-5.2e-7
],
[
0.07009736,
-0.01547219,
-5.2e-7
],
[
-0.02350196,
0.01808131,
-5.2e-7
],
[
-0.87990448,
-0.01696644,
3.9e-7
],
[
-0.09216763,
0.00077055,
3.9e-7
],
[
-0.02086918,
-0.00505548,
3.9e-7
],
[
-0.45325499,
0.00937058,
3.9e-7
],
[
-0.03095053,
0.01097986,
5.2e-7
],
[
-0.00349345,
-0.00783801,
5.2e-7
],
[
-0.0655372,
0.01831956,
5.2e-7
],
[
-0.02311665,
-0.0411402,
5.2e-7
],
[
0.00994666,
0.00940095,
5.2e-7
],
[
-0.03965369,
-0.00472226,
5.2e-7
],
[
-0.036515,
0.00293373,
5.2e-7
],
[
-0.25711418,
-0.39715433,
5.2e-7
],
[
0.00845046,
0.0160083,
5.2e-7
],
[
-0.01855626,
0.00351011,
5.2e-7
],
[
-0.0723428,
-0.02391826,
5.2e-7
],
[
0.03133514,
-0.09045417,
5.2e-7
],
[
-0.38515829,
0.23161388,
-6.5e-7
],
[
-0.10009211,
0.01450458,
-5.2e-7
],
[
0.00769281,
0.04594313,
-5.2e-7
],
[
-0.02192435,
0.08378225,
-5.2e-7
],
[
0.00567208,
0.10891385,
-6.5e-7
],
[
-0.00744227,
0.01347893,
-5.2e-7
],
[
0.00000221,
0.02141466,
-5.2e-7
],
[
0.0096144,
-0.00043739,
-5.2e-7
],
[
-0.00212702,
2.1881694,
3.8e-7
],
[
0.00004102,
0.04250549,
-5.2e-7
],
[
0.005783,
0.02506651,
-5.2e-7
],
[
0.0034278,
0.0213313,
-5.2e-7
],
[
0.0194275,
0.06308282,
-6.4e-7
],
[
-0.00343468,
-0.02579893,
-5.2e-7
],
[
-0.01759231,
0.04869344,
-5.2e-7
],
[
0.03663281,
0.03008537,
-5.2e-7
],
[
0.01897036,
0.03630613,
3.9e-7
],
[
0.02066269,
-0.01827544,
5.2e-7
],
[
-0.02526151,
-0.04359398,
5.2e-7
],
[
0.00556588,
-0.08120912,
5.2e-7
],
[
-0.00323309,
-0.4417574,
3.9e-7
],
[
-0.02622601,
-0.00862994,
5.2e-7
],
[
-0.00064492,
-0.02248599,
5.2e-7
],
[
0.02224339,
0.00127219,
5.2e-7
],
[
-0.00143812,
-0.89554088,
3.9e-7
],
[
-0.00452169,
-0.04383203,
5.2e-7
],
[
-0.00063072,
-0.02378518,
5.2e-7
],
[
-0.00107165,
-0.01972085,
5.2e-7
],
[
-0.39513474,
-0.32960833,
3.9e-7
],
[
-0.12186033,
0.02775879,
5.2e-7
],
[
0.00658123,
-0.05124141,
5.2e-7
],
[
-0.01000011,
-0.03326712,
5.2e-7
]
] |
[
[
9.240127936455343e-26,
-2.5903838539603225e-29,
6.50058966713009e-45
],
[
-2.590381274109997e-29,
9.139026724744308e-26,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.145976397104889e-27
]
] | null | null | null | null | null | null | 2.18817
| 0.179069
| null |
CO_3458716737160614374519439
|
3458716737160614374519439773549101657238543434250793052594629972882189366277894072448871294875286653714099428682762297223312399439461470016756856760548917
|
3756569249591233754815751033693545539380631622977303441696343261455471323734209897245825199087503759018626332248845143612106104063047545021155110862188758
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0063102243519557,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.899320964351956,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1332"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1026270806150525345544101
|
10262708061505253455441013382766841463261996341493650171360589379051161623955362677840168781710251688327658026968090097023546271447644849378939026104243253
| 2025-04-16T18:12:11
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.537692
|
[
[
0.00001039,
0.03162048,
-0.42761364
],
[
-0.00012755,
0.0317395,
-0.02716882
],
[
0.00029062,
0.03195611,
-0.01401889
],
[
0.00007869,
0.03186686,
0.00161278
],
[
-0.00018747,
0.03173718,
-0.01394737
],
[
0.00010299,
0.03187327,
0.00424366
],
[
0.00026116,
0.0323457,
-0.01400103
],
[
-0.00031025,
0.03226869,
-0.01369884
],
[
-0.0000177,
0.03186965,
0.00193269
],
[
-0.00001959,
0.03205401,
-0.0007859
],
[
-0.00002729,
0.03203414,
0.00225499
],
[
0.00008751,
0.0320405,
-0.00081147
],
[
-0.00008291,
0.03198655,
-0.0005082
],
[
0.00008391,
0.03190069,
-0.00005476
],
[
-0.0000572,
0.03202975,
-0.00041852
],
[
-0.0000388,
-0.03205747,
0.01102211
],
[
0.0000336,
-0.0320953,
-0.01444149
],
[
-0.00007918,
-0.03196097,
0.00106887
],
[
0.00013384,
-0.03190972,
0.00236318
],
[
-0.00005828,
-0.03209062,
-0.01435915
],
[
-0.00002127,
-0.03735187,
0.16887984
],
[
0.00510435,
-0.02912102,
0.1944902
],
[
-0.00506973,
-0.02917345,
0.18291756
],
[
0.00011363,
-0.03197789,
-0.01517827
],
[
-0.00016307,
-0.03193811,
0.01284765
],
[
-0.00001692,
-0.03189569,
0.00185015
],
[
0.00004751,
-0.0319539,
-0.01415269
],
[
-0.00006518,
-0.03190991,
-0.01485652
],
[
0.00008172,
-0.03186779,
-0.00025158
],
[
-0.00005511,
-0.03203279,
0.00078539
],
[
0.00022948,
0.03201268,
-0.01399885
],
[
0.00007026,
0.03200576,
0.00424374
],
[
0.00005965,
0.03202131,
-0.00078572
],
[
-0.00011421,
0.03186888,
0.00193317
],
[
-0.00025724,
0.0319669,
-0.01369873
],
[
-0.00044417,
0.03199009,
-0.02716842
],
[
-0.0000605,
0.03155527,
-0.42761266
],
[
0.00020764,
0.03172157,
-0.01394817
],
[
0.00008956,
0.03182537,
0.00161172
],
[
0.00022992,
0.03222192,
-0.01401599
],
[
-0.00005178,
0.03209457,
-0.00081141
],
[
0.00004165,
0.03193792,
0.00225619
],
[
0.00002244,
0.03208867,
-0.00041881
],
[
-0.00010503,
0.03192699,
-0.00005481
],
[
0.00009803,
0.03202501,
-0.00050802
],
[
-0.00507307,
-0.02915383,
0.16929432
],
[
0.00011445,
-0.0320442,
-0.00463441
],
[
0.00006198,
-0.03209697,
-0.01234383
],
[
-0.00018347,
-0.03188815,
-0.01329274
],
[
0.00505878,
-0.02910769,
0.18479925
],
[
-0.00016772,
-0.03186757,
-0.00358902
],
[
0.00002395,
-0.03729697,
0.18350436
],
[
0.00015772,
-0.03196071,
0.01134997
],
[
-0.00004827,
-0.03193607,
-0.00055058
],
[
0.00001287,
-0.03199382,
-0.01515552
],
[
-0.00004292,
-0.03202423,
0.00018624
],
[
0.0000541,
-0.03195511,
0.00287891
],
[
0.00005565,
-0.0320212,
0.000268
],
[
-0.00010678,
-0.03191922,
0.00077717
],
[
0.00003461,
-0.03198374,
-0.0005173
]
] |
[
[
-1.19617076384104e-25,
-2.8673736988689485e-38,
6.4586234751982484e-43
],
[
-2.8673736988689485e-38,
3.810937992057593e-25,
-8.239165797990797e-34
],
[
6.4586234751982484e-43,
-8.239165797990797e-34,
5.310552989987151e-27
]
] | null | null | null | null | null | null | 0.428781
| 0.061619
| null |
CO_5332945922893944718457999
|
5332945922893944718457999653685074777884734389879740532544876892419378058921449409928010048732558597272754496085173338555401814600002937585534146645371226
|
10195722646260637127930370886610472092701920744991282800077501747796615059901978037266101829942791930679202599671101380566653352086231511227601845196932269
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.080000054000001
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__763"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1026360155580357634638013
|
10263601555803576346380131954492804804224494938581680476164435417551350325190107133751941417845366177329774695105238850411071933259163802782719094427350621
| 2025-04-16T16:29:25
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.267776
|
[
[
0.08651478,
-1.16622721,
0.00011413
],
[
0.0272546,
0.01895448,
-0.00139257
],
[
0.0161211,
-0.00360987,
-0.00003557
],
[
0.01823133,
0.02338964,
0.00001449
],
[
0.0210678,
-0.0100908,
-0.0000836
],
[
0.0259448,
0.03975353,
0.00416132
],
[
0.04596709,
-0.00093567,
0.00028116
],
[
-0.00828092,
0.00225078,
0.00011379
],
[
-0.04601625,
0.03861736,
0.00587898
],
[
-0.18928438,
-0.12391202,
-0.14240712
],
[
0.01445577,
0.01039237,
0.00000845
],
[
0.03319846,
-0.00161393,
-0.00138306
],
[
0.03041769,
-0.00873935,
0.00027379
],
[
0.02767375,
0.00217892,
-0.00001113
],
[
0.00611719,
0.00920447,
-0.00119134
],
[
0.04039326,
0.0030206,
-0.0000259
],
[
-0.03461199,
0.31751704,
-0.00145592
],
[
-0.02738855,
-0.01627877,
0.00011075
],
[
-0.0165073,
-0.01065977,
0.00000944
],
[
-0.01579832,
-0.04227363,
-0.00002246
],
[
-0.00827103,
-0.02560708,
0.00587743
],
[
-0.00945469,
0.0058697,
-0.00014659
],
[
-0.04691422,
-0.00860589,
0.00009226
],
[
0.01579325,
-0.02746659,
0.00025756
],
[
-0.23645797,
0.12025887,
-0.13624416
],
[
-0.08113381,
-0.03602731,
0.00425102
],
[
-0.01571199,
0.00358103,
-0.00140783
],
[
-0.03626056,
-0.00387774,
-0.00011927
],
[
-0.02765466,
0.00354457,
-0.00005862
],
[
-0.02842985,
-0.00273724,
0.00028138
],
[
-0.00517954,
0.00062592,
-0.00002976
],
[
-0.04811798,
-0.02785208,
-0.00117067
],
[
-0.25925061,
0.40652708,
-0.00075357
],
[
0.06844525,
0.00843172,
0.00184073
],
[
0.00413914,
0.03003715,
-0.00073274
],
[
0.00997987,
0.01527063,
-0.00001723
],
[
0.00401921,
0.03536923,
-0.00127583
],
[
-0.18380256,
0.00887063,
-0.11695097
],
[
-0.00889659,
0.02529964,
-0.00128599
],
[
0.0175487,
0.02445063,
0.00020328
],
[
0.01698244,
0.00012774,
0.01713839
],
[
0.03605328,
0.0362719,
0.03671992
],
[
0.01634257,
0.03119747,
0.01729353
],
[
-0.00500892,
0.02557997,
0.00051123
],
[
0.06058777,
0.14235003,
-0.00023469
],
[
-0.00457479,
0.01366602,
-0.001163
],
[
0.01195904,
0.01274938,
-0.00023844
],
[
-0.0069157,
0.02069246,
0.0001396
],
[
-0.06957785,
0.10582848,
0.00049079
],
[
-0.00290421,
-0.03704504,
0.01493816
],
[
-0.00660142,
-0.02846687,
0.00056938
],
[
0.00694272,
-0.01424337,
-0.00011117
],
[
0.00576885,
-0.02908177,
-0.00690523
],
[
0.65418065,
-0.02103943,
0.29597306
],
[
-0.0027023,
-0.02844218,
-0.00693756
],
[
0.00009177,
-0.02496722,
-0.00017447
],
[
-0.00613902,
-0.00128502,
0.00051
],
[
-0.00422565,
-0.03674518,
0.01474215
],
[
-0.00055085,
-0.02717832,
0.00051527
],
[
-0.01041211,
-0.02660413,
-0.00011313
],
[
0.20305028,
0.32300519,
0.00054043
],
[
-0.06283392,
-0.0408615,
-0.00033842
],
[
0.00163372,
-0.01152527,
0.00054378
],
[
-0.01100563,
-0.02088441,
0.00002234
]
] |
[
[
1.8122447612203256e-25,
2.643519881808269e-26,
2.9654471271147842e-31
],
[
2.643519881808269e-26,
1.9116553845748301e-25,
-6.486230528220208e-36
],
[
2.9654471271147842e-31,
-6.485205685351476e-36,
3.341975607701048e-27
]
] | null | null | null | null | null | null | 1.169432
| 0.091172
| null |
CO_6248875501119571190825175
|
6248875501119571190825175832716955468675774114080258678098319922241878157550419099219448076803919041994589083821460430946559752505120139267340205322764155
|
10167101229215027045551756256619527166124123744324392112610358708099292386301358418297279585347911590251368005249390340749946847701923018792745413117553034
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.429536845461342,
5.856700478584987,
10.025259915000001
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1488"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5012343167957714558487320
|
5012343167957714558487320026391583453409579258251521566354592672052721812110938038111900078098054464742637843724146430643696689727929420505527777938555998
| 2025-04-16T17:20:39
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.243799
|
[
[
0.09129112,
-1.17175397,
-7.4e-7
],
[
0.03839658,
0.02293917,
-5.2e-7
],
[
-0.01227255,
-0.01787864,
-5.2e-7
],
[
0.24894219,
0.41666606,
-5.2e-7
],
[
0.00527849,
-0.00794256,
-4.1e-7
],
[
0.01322248,
0.00557969,
-5.2e-7
],
[
0.05821465,
-0.0116907,
-5.2e-7
],
[
0.02356115,
0.01398409,
-5.2e-7
],
[
0.01921669,
0.0018706,
-4.1e-7
],
[
0.01449841,
-0.00072274,
-5.2e-7
],
[
0.03877392,
0.02594804,
-5.2e-7
],
[
0.04574187,
-0.01140479,
-5.2e-7
],
[
0.04082354,
0.00155263,
-4.1e-7
],
[
0.03597991,
-0.00179006,
-5.2e-7
],
[
-0.02494468,
-0.0097982,
-5.2e-7
],
[
0.00517906,
0.11759099,
-5.2e-7
],
[
-0.03663556,
0.31958539,
5e-7
],
[
-0.03978631,
-0.01501481,
5e-7
],
[
-0.25736815,
0.38242457,
4.9e-7
],
[
0.02181053,
-0.05999398,
5e-7
],
[
-0.00912675,
0.00838916,
5.2e-7
],
[
-0.01177781,
-0.00243496,
5.2e-7
],
[
-0.06158208,
0.01266325,
5.2e-7
],
[
-0.01269011,
-0.04868073,
5.2e-7
],
[
-0.02043433,
-0.02124852,
5.2e-7
],
[
-0.01420073,
-0.00129433,
5.2e-7
],
[
-0.04042214,
-0.00812722,
5.2e-7
],
[
-0.04318141,
0.01720084,
5.2e-7
],
[
-0.03587258,
0.00876351,
5.2e-7
],
[
-0.0387833,
-0.00321129,
5.2e-7
],
[
0.02904055,
0.1083928,
5.2e-7
],
[
-0.01663167,
-0.03678908,
5.2e-7
],
[
-0.28130659,
0.38904059,
-5.2e-7
],
[
0.06137561,
0.00852763,
-5.2e-7
],
[
0.02521166,
0.01057045,
-5.2e-7
],
[
0.01310928,
0.43144881,
-3.9e-7
],
[
0.02510875,
0.07488724,
-5.2e-7
],
[
-0.00400827,
0.00174406,
-5.2e-7
],
[
-0.0172452,
0.0583745,
-5.2e-7
],
[
0.00965156,
0.01103108,
-3.9e-7
],
[
-0.0032817,
0.00297337,
-5.2e-7
],
[
0.01295981,
0.04749977,
-5.2e-7
],
[
0.00831914,
0.00141617,
-5.2e-7
],
[
-0.00404153,
0.09752662,
-3.9e-7
],
[
0.06105374,
0.1363121,
-5.2e-7
],
[
-0.0099313,
0.01866222,
-5.2e-7
],
[
0.01176651,
0.02711635,
-5.2e-7
],
[
-0.00296066,
0.87713174,
-3.9e-7
],
[
-0.0716385,
0.12118859,
5.2e-7
],
[
0.00510405,
-0.03740187,
5.2e-7
],
[
-0.00552637,
-0.01205951,
5.2e-7
],
[
0.00791658,
-0.09475823,
6.4e-7
],
[
0.01565066,
-0.06951682,
5.2e-7
],
[
-0.00893246,
-0.00079283,
5.2e-7
],
[
-0.02077526,
-0.05952541,
5.2e-7
],
[
0.0001431,
-0.01108981,
6.4e-7
],
[
-0.02419101,
0.00153763,
5.2e-7
],
[
0.00707832,
-0.04549816,
5.2e-7
],
[
0.01646479,
-0.00083153,
5.2e-7
],
[
-0.01274694,
-0.10201673,
6.4e-7
],
[
0.20065057,
0.32776607,
5.2e-7
],
[
-0.06639808,
-0.04706977,
5.2e-7
],
[
0.00530127,
-0.02603384,
5.2e-7
],
[
-0.00814249,
-2.17193464,
-3.8e-7
]
] |
[
[
4.549815420512433e-26,
5.318798623500915e-27,
6.50058966713009e-45
],
[
5.318799521400203e-27,
2.7840504551515656e-25,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.1450002621136298e-27
]
] | null | null | null | null | null | null | 2.17195
| 0.144767
| null |
CO_1705555865789196921814457
|
1705555865789196921814457644866115208062688623570258590487416210721835360347181854734515078718559957776003152598819630548371375476000307581561019849503769
|
6130316233039604936163292245467920526809417119791352681392112726809615638276360760139180155393036487742563287019612096713746036237288598674633579410529408
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.779711255648046,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1860"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5012479280406843368819878
|
5012479280406843368819878222696491458195831665666254001837682480787491774513689631615600446094355853376536126256803784683769500549800227959883530103408505
| 2025-04-16T21:21:56
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.246761
|
[
[
-2.25483867,
0.00023504,
-0.00001342
],
[
-0.05607338,
0.00632021,
0.00017239
],
[
0.02929487,
-0.00216448,
0.00044261
],
[
-0.05377581,
-0.00176053,
0.00011292
],
[
0.02500836,
0.00710539,
-0.00062455
],
[
0.03520066,
0.01131614,
-0.00105522
],
[
-0.0196293,
-0.01447742,
0.01488613
],
[
0.02398069,
0.01524069,
-0.00021985
],
[
-0.02307286,
0.00283811,
0.00148343
],
[
-0.47294591,
-0.15157921,
-0.09449687
],
[
-0.17997931,
0.01906804,
0.03017459
],
[
0.0185378,
0.00155451,
-0.00105515
],
[
0.03321113,
-0.00711107,
-0.00061951
],
[
0.03847677,
-0.02273791,
-0.0010752
],
[
0.00462679,
0.03712536,
0.01500155
],
[
0.01248006,
-0.01582528,
-0.00022337
],
[
1.03963018,
0.00203371,
-0.00009335
],
[
0.05352841,
0.00036361,
-0.00016357
],
[
-0.02779771,
0.00155848,
-0.00009514
],
[
0.37588152,
-0.00030503,
0.00001959
],
[
-0.02643446,
-0.00007051,
0.00038767
],
[
-0.03176694,
0.00918086,
-0.00601963
],
[
0.01742237,
-0.01588038,
0.00047142
],
[
-0.02727864,
0.03421765,
0.00046726
],
[
0.02362993,
-0.00919423,
0.01260903
],
[
1.07339563,
0.54905335,
0.25553417
],
[
0.01896371,
-0.00846163,
0.01313799
],
[
-0.02019184,
0.00134661,
-0.00029886
],
[
-0.03451938,
0.00197453,
0.00044611
],
[
-0.03816539,
-0.00175213,
-0.00604572
],
[
0.00145154,
0.01774112,
0.00047149
],
[
-0.01600216,
-0.03464779,
0.00046717
],
[
0.35235599,
-0.14622396,
0.00000918
],
[
0.12388941,
0.05587417,
0.00009639
],
[
-0.01264,
0.00864269,
-0.00121183
],
[
0.01134249,
0.00841366,
-0.00002387
],
[
-0.00931738,
-0.00725278,
0.00008575
],
[
0.00169075,
0.02547931,
-0.00007273
],
[
0.03877498,
-0.01801118,
0.00479149
],
[
0.00533097,
0.00910446,
0.00021499
],
[
0.00582643,
-0.00481821,
-0.00116331
],
[
-0.02848768,
0.03359199,
0.00444894
],
[
-0.28012552,
-0.24342118,
-0.12571366
],
[
-0.00380217,
0.01142333,
0.00001096
],
[
-0.01963374,
0.07168182,
-0.00002908
],
[
-0.01486878,
0.06820595,
0.00023676
],
[
0.02366852,
-0.00276317,
0.00002365
],
[
-0.01665423,
0.01188294,
-0.00101975
],
[
-0.01549399,
-0.0703153,
-0.00002198
],
[
-0.00827414,
-0.0491709,
0.00021768
],
[
0.01932398,
-0.01012209,
-0.00004169
],
[
-0.02134603,
-0.00917238,
-0.00100201
],
[
0.00904358,
0.00595843,
-0.00117475
],
[
-0.09063088,
-0.01600027,
0.00575216
],
[
-0.07207519,
-0.09942533,
-0.12129939
],
[
-0.00743264,
-0.00712104,
-0.00003043
],
[
-0.01475831,
0.00508882,
0.00009243
],
[
0.01477798,
-0.0166414,
-0.0001101
],
[
-0.02127956,
-0.09436432,
0.00367279
],
[
0.01192395,
-0.01389107,
0.00023232
],
[
0.35186314,
0.14555003,
0.00000964
],
[
0.11900093,
-0.07529953,
0.00008386
],
[
-0.00930974,
0.00108855,
-0.00122453
],
[
0.01506817,
-0.01027787,
-0.000026
]
] |
[
[
2.6926189712506627e-26,
1.3059035529663043e-27,
8.704295727005575e-31
],
[
1.305903905033866e-27,
5.938258987329581e-25,
1.155903465913938e-31
],
[
8.704349455567822e-31,
1.155903465913938e-31,
3.2927789879915746e-27
]
] | null | null | null | null | null | null | 2.254839
| 0.138764
| null |
CO_6787012194544803017561058
|
6787012194544803017561058628229003128760773824308665177909788985272172271161864165614141669651288129486602847598504869781383957171989601749411013650118340
|
3083885328347484405418981534601973805296528544644449353814100419705959964968155061813064752215900505449006241555997302283264161918315374525505242670380725
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.841930824472389,
6.878241085887402,
10.028465865
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2340"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5010152207474987724137862
|
501015220747498772413786208663762854060732917404485237198226090961241219952740719835530636641690449147619699397228002002848030424703564270489129572626815
| 2025-04-16T21:35:56
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.263231
|
[
[
0.06189374,
-1.16385379,
-0.00054147
],
[
0.03727675,
0.01498313,
-0.00052549
],
[
0.01964047,
-0.00878266,
0.0070149
],
[
0.02490833,
0.0092399,
-0.0004594
],
[
0.02093829,
-0.00571293,
0.0003277
],
[
-0.02670794,
0.00394799,
-0.01516093
],
[
-1.22762851,
0.00344231,
-0.2933133
],
[
-0.03797289,
-0.00244093,
-0.01428782
],
[
0.00184286,
-0.00516451,
-0.00053716
],
[
0.02534812,
0.00520667,
-0.00053999
],
[
0.02078416,
0.01256291,
0.00700186
],
[
0.03521521,
0.0111098,
-0.00045019
],
[
0.02988849,
-0.00459934,
-0.00002191
],
[
0.02290712,
-0.00223242,
0.00010973
],
[
0.00040026,
0.0030247,
0.00017329
],
[
0.03345606,
0.00405078,
0.00010594
],
[
-0.00894503,
0.32412022,
0.00025511
],
[
-0.03841353,
-0.02650883,
-0.01726541
],
[
-0.02090456,
-0.01343326,
0.00120441
],
[
-0.02242381,
-0.05034286,
0.00070687
],
[
-0.02354786,
0.00944289,
0.00122935
],
[
0.21225573,
0.0005291,
-0.03455318
],
[
0.52686826,
-0.00231134,
0.10732233
],
[
0.04451479,
-0.03096901,
-0.00164829
],
[
-0.00201672,
-0.02400685,
0.00025514
],
[
-0.02699054,
0.01422798,
-0.01722718
],
[
-0.02044382,
0.00787635,
0.00119773
],
[
-0.03484926,
0.0071637,
0.00070622
],
[
-0.02637648,
0.00899055,
-0.00013537
],
[
-0.02405674,
-0.00614065,
-0.00049517
],
[
-0.00045414,
-0.00201016,
-0.00019792
],
[
-0.04094152,
-0.02326135,
0.00001571
],
[
-0.2478041,
0.40579449,
-0.00009303
],
[
0.05125614,
0.00123142,
-0.00025744
],
[
-0.00870789,
0.0553951,
-0.00485002
],
[
0.00379771,
0.04303088,
0.00009397
],
[
0.00374692,
0.03515357,
0.00131715
],
[
0.00429271,
-0.00496997,
0.00003883
],
[
0.20165987,
-0.08035615,
0.14239045
],
[
0.0749878,
0.05296538,
-0.00605044
],
[
0.00059061,
0.01052643,
0.00002282
],
[
0.0107738,
0.03657863,
0.00117446
],
[
0.00109436,
0.00302943,
0.0000171
],
[
-0.00253252,
0.01120969,
-0.00027776
],
[
0.0583678,
0.12820474,
-0.00000907
],
[
-0.00959009,
0.00999258,
0.00002484
],
[
0.01199929,
0.0106799,
0.00139873
],
[
-0.00447852,
0.0096798,
-0.00010369
],
[
-0.07418316,
0.10747256,
0.00130983
],
[
0.0160853,
-0.02905114,
0.00002785
],
[
0.19784358,
0.07557885,
0.14241474
],
[
0.07459657,
-0.04547808,
-0.00604671
],
[
0.01356414,
-0.03086414,
-0.00010119
],
[
-0.01796908,
0.00496569,
-0.00025797
],
[
-0.01567512,
-0.0507799,
-0.00480825
],
[
-0.00558807,
-0.05012043,
0.00009982
],
[
-0.00817519,
-0.00639739,
-0.000009
],
[
0.008056,
-0.03457734,
0.00002856
],
[
0.00193508,
-0.0041194,
0.00139139
],
[
-0.01113203,
-0.0127803,
-0.000101
],
[
0.2045233,
0.3362058,
0.00002303
],
[
-0.06553848,
-0.03849381,
0.00117767
],
[
0.00180032,
-0.00867575,
0.00002924
],
[
-0.00506234,
-0.00917922,
-0.00028108
]
] |
[
[
1.0709136629545362e-25,
6.74553831197319e-27,
1.973138222116557e-30
],
[
6.74553831197319e-27,
3.112905779436765e-25,
-4.254457804868085e-38
],
[
1.973156765327109e-30,
-4.254457804868085e-38,
3.34026130576096e-27
]
] | null | null | null | null | null | null | 1.262187
| 0.105982
| null |
CO_2891367227303979514045341
|
2891367227303979514045341457127080357567575801113293674477839708691789217576962143082953860951645648005074972781942212778236487133744879849333435226975352
|
2732968647344867509805224277648634566553402276351188208432202837208213222821191524438038728687611143290358143714503434525200814530793638998663489106004181
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.946289525953672,
3.44650537,
10.074740085
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1959"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5005418722288326624970095
|
5005418722288326624970095719181493681676234687278077429921067378985541966816972871791788562651409454571175711702968798494001344772211332797368929442313302
| 2025-04-16T20:38:42
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.247062
|
[
[
-2.21305276,
-0.00870712,
0.01194003
],
[
1.03187804,
0.60936738,
0.25846894
],
[
0.07087084,
-0.00782739,
0.01341459
],
[
-0.056181,
0.00122654,
-0.00028448
],
[
0.02402095,
0.00947339,
0.00042583
],
[
0.03879401,
0.02027449,
-0.00613046
],
[
-0.02109675,
-0.01947124,
0.00050626
],
[
0.05052882,
0.01669393,
0.00047896
],
[
0.01634448,
0.00195938,
-0.00010216
],
[
0.01683157,
-0.0014755,
-0.00014616
],
[
0.02150877,
0.0009695,
-0.00010106
],
[
0.01250318,
0.00007144,
0.00001822
],
[
0.00587468,
-0.00741555,
0.00042644
],
[
0.0355553,
-0.01083458,
-0.00609415
],
[
-0.02618978,
0.02165265,
0.0004465
],
[
0.06051159,
-0.01690982,
0.00047965
],
[
0.83617502,
0.02036793,
0.03436517
],
[
-0.39721021,
-0.16012362,
-0.10834234
],
[
-0.06782998,
0.00420806,
0.0016673
],
[
0.37800684,
0.00113699,
-0.00085021
],
[
-0.02751372,
0.00752725,
0.01525389
],
[
-0.03555884,
0.00113545,
-0.00113216
],
[
0.02092925,
-0.01570946,
-0.00066528
],
[
-0.05367266,
0.03560136,
-0.00019313
],
[
-0.01629467,
-0.00247173,
0.00045507
],
[
-0.01514331,
0.00495774,
0.00018232
],
[
-0.02184235,
-0.00118043,
-0.00001369
],
[
-0.01390872,
-0.00150915,
0.00012599
],
[
-0.00044437,
0.01687253,
0.01511295
],
[
-0.03550135,
-0.01360395,
-0.00110467
],
[
0.02590341,
0.01539588,
-0.00066977
],
[
-0.06424241,
-0.03652409,
-0.0001899
],
[
0.3430673,
-0.13175193,
0.00000601
],
[
0.0565963,
-0.01646052,
-0.12184033
],
[
-0.09704946,
-0.00134126,
0.0032369
],
[
0.01956298,
0.01973169,
-0.00129834
],
[
-0.00454745,
-0.00129299,
-0.00104469
],
[
0.00294565,
-0.00002852,
-0.00003504
],
[
0.00208465,
0.03059291,
0.00025509
],
[
0.00078986,
0.01539025,
-0.00002679
],
[
0.00298188,
-0.00192707,
-0.00002507
],
[
-0.00098036,
0.01678819,
-0.00123019
],
[
-0.00412974,
0.01296634,
0.00009299
],
[
0.0035045,
0.01573081,
0.0000097
],
[
-0.00467967,
0.07918221,
0.00021624
],
[
-0.03347534,
-0.01484675,
0.00514491
],
[
0.03191457,
0.00230399,
-0.00012477
],
[
-0.0307256,
0.0202738,
0.00009403
],
[
-0.01172341,
-0.08338084,
0.00023476
],
[
0.02881695,
-0.1030461,
0.00393504
],
[
0.01824751,
0.01261514,
-0.00016248
],
[
-0.0270602,
-0.01964156,
0.00010012
],
[
-0.00093494,
-0.00036673,
-0.00002647
],
[
-0.00274584,
-0.00154332,
-0.00124701
],
[
0.00052829,
-0.02833176,
0.00008075
],
[
0.00217658,
-0.01406862,
0.00001062
],
[
0.00014319,
0.00385308,
-0.00102826
],
[
0.00536349,
-0.01903131,
-0.00010808
],
[
-0.00516299,
-0.01557868,
0.00023661
],
[
-0.00209479,
-0.01660337,
-0.00001966
],
[
0.34649649,
0.13595099,
-0.00003096
],
[
-0.20116184,
-0.37430503,
-0.11635749
],
[
-0.03702181,
0.01421251,
0.00451134
],
[
0.01771934,
-0.02117383,
-0.00130798
]
] |
[
[
8.162522706181209e-26,
-1.747466359753026e-27,
7.613650017436928e-31
],
[
-1.747466359753026e-27,
2.813899222875197e-25,
1.580970204938213e-31
],
[
7.613674587954884e-31,
1.580970204938213e-31,
3.294687750281394e-27
]
] | null | null | null | null | null | null | 2.213102
| 0.128055
| null |
CO_9064854274460764972175993
|
9064854274460764972175993516327028992279762424792283366265097401801310422981283010905637325397943366817506833112678270273864839680083460215010833428371499
|
4096657940603675188393818630152481875947231677708641902115731701137271389412316576966395249281337798944551343267450483918564623157115400148660370160574916
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.468045977302416,
13.771251825887402,
10.028465865
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__599"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5007089919494210826769977
|
5007089919494210826769977589458158490776693819167135567540259247309300717476022858280034640465067899994144285523293683866199580082386999447140804493567293
| 2025-04-16T21:57:13
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.538075
|
[
[
-0.00015994,
0.03184625,
-0.41488627
],
[
0.00441925,
0.0284096,
-0.19688228
],
[
-0.00519294,
0.02908703,
-0.18374695
],
[
0.00006849,
0.03191938,
0.01435221
],
[
-0.00018195,
0.03179067,
-0.01524988
],
[
-0.00002821,
0.03196462,
0.0013274
],
[
-0.00003573,
0.03204571,
0.0000077
],
[
-0.00004316,
0.03199963,
0.000311
],
[
0.00007914,
0.03195598,
-0.00098341
],
[
-0.00000728,
0.03204073,
-0.00007425
],
[
-0.0000152,
0.03200011,
0.00235536
],
[
-0.00000325,
0.0318932,
0.01434655
],
[
-0.00001767,
0.03190462,
0.01465005
],
[
0.00004039,
0.031884,
0.00004533
],
[
-0.00005574,
0.03199655,
-0.00059135
],
[
0.00019132,
-0.03199522,
0.00810492
],
[
0.00024032,
-0.03220731,
-0.00043059
],
[
-0.0002487,
-0.0322123,
0.01507569
],
[
-8.2e-7,
-0.03186136,
-0.00055258
],
[
0.00000736,
-0.03204727,
-0.01364802
],
[
-0.00006125,
-0.03746522,
0.18162327
],
[
-0.00004906,
-0.03164753,
0.02475853
],
[
0.00036516,
-0.03201811,
0.01319201
],
[
0.00009921,
-0.03197703,
-0.00243828
],
[
-0.00011866,
-0.0319463,
0.0115431
],
[
-0.00000469,
-0.03196182,
0.0019503
],
[
0.00005898,
-0.03201576,
0.00100524
],
[
-0.00005608,
-0.03200405,
0.0003018
],
[
0.00006362,
-0.03192664,
-0.00015134
],
[
-0.00003731,
-0.03200939,
0.00061258
],
[
0.00004544,
0.03164807,
-0.0247585
],
[
0.00006838,
0.03746592,
-0.18162307
],
[
0.00012834,
0.03194767,
-0.01154308
],
[
-0.00009889,
0.03197549,
0.00243831
],
[
-0.00037886,
0.03201698,
-0.01319197
],
[
-0.00024394,
0.03220784,
0.00043063
],
[
-0.00018426,
0.03199597,
-0.00810494
],
[
0.00000232,
0.03204865,
0.01364805
],
[
0.00000114,
0.03185983,
0.00055261
],
[
0.000235,
0.03221116,
-0.01507564
],
[
-0.0000626,
0.0320163,
-0.0010052
],
[
0.00001176,
0.03196256,
-0.00195027
],
[
0.00004699,
0.03201076,
-0.00061255
],
[
-0.00006331,
0.03192509,
0.00015137
],
[
0.00004237,
0.03200291,
-0.00030176
],
[
-0.00441891,
-0.0284112,
0.19688241
],
[
0.00017097,
-0.03184452,
0.41488512
],
[
0.00018902,
-0.03178993,
0.01524989
],
[
-0.0000721,
-0.03191883,
-0.01435217
],
[
0.00517941,
-0.02908825,
0.18374699
],
[
0.00000356,
-0.03189475,
-0.01434652
],
[
0.00002487,
-0.03199873,
-0.00235533
],
[
0.00006282,
-0.03199582,
0.00059138
],
[
-0.00004401,
-0.03188347,
-0.00004529
],
[
0.00000395,
-0.03190576,
-0.01465002
],
[
0.00003604,
-0.03204725,
-0.00000767
],
[
0.00003788,
-0.03196324,
-0.00132737
],
[
0.00001435,
-0.03204001,
0.00007429
],
[
-0.00008276,
-0.03195544,
0.00098345
],
[
0.00002946,
-0.03200076,
-0.00031096
]
] |
[
[
-1.1904460106983617e-25,
6.251687825493935e-35,
6.872268439622435e-41
],
[
6.251687825493935e-35,
3.8120869701450047e-25,
-8.438618225661265e-34
],
[
6.872268439622435e-41,
-8.438618225661265e-34,
5.276139954298545e-27
]
] | null | null | null | null | null | null | 0.416107
| 0.061711
| null |
CO_4387348997676640766933590
|
4387348997676640766933590378348633296747407803848644167157202180989513695740686809125522330613640924567415080027798104327486184164311335456371748165892415
|
7722131992920058331090916252316732094189872957843681918824496182067132467730184559893189962558575327169669662748813423722991475739184052254854485415201719
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.019999946
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1916"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5007860802966443077940283
|
5007860802966443077940283244897972691060462562139710937994980195421050128239245178854677385215667618491353189472100673516968435068212456059321093995685912
| 2025-04-16T21:51:00
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.259473
|
[
[
0.0982167,
-1.167619,
-7.4e-7
],
[
0.01076768,
0.0179044,
-5.2e-7
],
[
0.01106703,
-0.00823037,
-4.1e-7
],
[
0.00997785,
0.02478249,
-5.2e-7
],
[
0.01314621,
0.00057402,
-4.1e-7
],
[
0.02035608,
0.00350495,
-5.2e-7
],
[
0.03710288,
0.00419693,
-4.1e-7
],
[
-0.00146484,
-0.00346251,
-5.2e-7
],
[
0.00675392,
0.0040692,
-4.1e-7
],
[
0.03353819,
0.00380249,
-5.2e-7
],
[
0.03160433,
0.00141155,
-4.1e-7
],
[
0.03359898,
-0.00309354,
-5.2e-7
],
[
0.02981802,
-0.00740863,
-4.1e-7
],
[
0.02236245,
0.01787192,
-5.2e-7
],
[
0.06756968,
-1.16748837,
-7.4e-7
],
[
0.04640382,
0.02481491,
-5.2e-7
],
[
-0.04574801,
0.31564116,
4.9e-7
],
[
-0.00226112,
-0.04097949,
4.9e-7
],
[
-0.01517224,
0.00116206,
4.9e-7
],
[
-0.00744782,
-0.0431974,
4.9e-7
],
[
-0.01540667,
0.01309551,
5.2e-7
],
[
-0.02013361,
0.0021366,
5.2e-7
],
[
-0.03793847,
-0.01979739,
5.2e-7
],
[
0.00948702,
-0.03269221,
5.2e-7
],
[
-0.00690878,
-0.01894,
5.2e-7
],
[
-0.04159517,
-0.02491813,
5.2e-7
],
[
-0.02746389,
0.01244048,
5.2e-7
],
[
-0.0347098,
-0.00489764,
5.2e-7
],
[
-0.02742956,
-0.00002548,
4.9e-7
],
[
-0.02118198,
-0.0505191,
5e-7
],
[
-0.01455165,
0.31562141,
4.9e-7
],
[
-0.05401048,
-0.03278549,
4.9e-7
],
[
-0.26369931,
0.40848024,
-5.2e-7
],
[
0.06937633,
0.00793368,
-5.2e-7
],
[
0.01129872,
0.04362976,
-5.2e-7
],
[
0.00548242,
-0.00548839,
-5.2e-7
],
[
0.0119899,
0.03343384,
-5.2e-7
],
[
-0.00824655,
0.00203551,
-5.2e-7
],
[
-0.00316409,
0.0135849,
-5.2e-7
],
[
0.01832315,
0.04210182,
-5.2e-7
],
[
0.01185678,
0.01666382,
-5.2e-7
],
[
0.00688821,
0.03906021,
-5.2e-7
],
[
0.06158843,
0.12775093,
-5.2e-7
],
[
-0.01493973,
0.01667832,
-5.2e-7
],
[
0.06075212,
0.13806376,
-5.2e-7
],
[
-0.0008765,
0.00995672,
-5.2e-7
],
[
-0.24851996,
0.41137514,
-5.2e-7
],
[
0.057971,
0.00616174,
-5.2e-7
],
[
-0.07379321,
0.10302831,
5.2e-7
],
[
0.00851838,
-0.03686928,
5.2e-7
],
[
-0.0044163,
-0.03794819,
5.2e-7
],
[
0.0001362,
0.00689569,
5.2e-7
],
[
0.00362022,
-0.02943772,
5.2e-7
],
[
-0.01777832,
-0.0029805,
5.2e-7
],
[
-0.01245188,
-0.01176029,
5.2e-7
],
[
0.0078409,
-0.04156694,
5.2e-7
],
[
-0.00286754,
-0.012114,
5.2e-7
],
[
0.00084476,
-0.03786589,
5.2e-7
],
[
0.20534979,
0.33703565,
5.2e-7
],
[
-0.0760596,
-0.04540653,
5.2e-7
],
[
0.19770248,
0.32814906,
5.2e-7
],
[
-0.05788044,
-0.036288,
5.2e-7
],
[
-0.06451174,
0.10311879,
5.2e-7
],
[
0.00131867,
-0.03438748,
5.2e-7
]
] |
[
[
1.6591249214058965e-25,
5.523954049852823e-26,
5.5272545471209647e-45
],
[
5.523954477269981e-26,
1.8295477572536155e-25,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.14404583156632e-27
]
] | null | null | null | null | null | null | 1.171743
| 0.108167
| null |
CO_5901691201765460606379470
|
5901691201765460606379470489997914101769787142322033310244623342764673051131104964247174841727430873962673458694904144286984596012318622032492495643242137
|
5540182114809508397726699599193496648559370617996863028024256609496698430605067316406708010675326443619758110237713847634283952683994011144212476140636495
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.369516147063058,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2112"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5021269499692539703168573
|
5021269499692539703168573164380332281114837114862913041571041158464843166385071270053998230874670385332630228215015231004356715532258978144842480516537328
| 2025-04-16T20:44:25
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.329592
|
[
[
-1.74330536,
0.17245937,
0.12288546
],
[
-0.2108368,
-0.08291491,
-0.05825198
],
[
0.08507864,
0.02158753,
0.01549536
],
[
-0.01150137,
-0.07849237,
0.03412095
],
[
0.00545428,
0.079223,
-0.02459121
],
[
-0.00898102,
-0.00068046,
-0.00814731
],
[
-0.2053876,
-0.03231769,
0.01218303
],
[
0.01036726,
-0.00179806,
-0.0028874
],
[
0.00875401,
0.03803063,
-0.00606224
],
[
0.00209719,
-0.00022325,
0.00060735
],
[
-0.00005879,
-0.00064798,
0.00178235
],
[
-0.00056195,
0.00081223,
-0.00224273
],
[
0.00046362,
-0.00008138,
-0.00028738
],
[
0.0017757,
0.00006586,
-0.00005916
],
[
0.00008632,
0.00000378,
0.00036564
],
[
0.00076187,
0.0013369,
0.0023528
],
[
0.00082383,
0.00039791,
0.00018445
],
[
0.00117608,
-0.00179145,
-0.00239261
],
[
-0.00861105,
0.00738738,
-0.00034299
],
[
-0.01063868,
-0.00790564,
0.00001835
],
[
0.00124648,
0.00064431,
0.0003259
],
[
0.00179857,
-0.00050081,
0.00007938
],
[
-0.00001645,
0.00012884,
0.00016782
],
[
0.00147726,
0.00029686,
-0.00013908
],
[
0.00305201,
0.00153312,
-0.00050396
],
[
0.00035777,
-0.00052785,
-0.00012147
],
[
0.00075042,
-0.00086968,
0.00061725
],
[
1.74330517,
-0.17245997,
-0.12288513
],
[
-0.08508014,
-0.02158681,
-0.01549525
],
[
0.21083833,
0.0829157,
0.05825231
],
[
0.20538741,
0.03231965,
-0.01218347
],
[
-0.00875393,
-0.03803047,
0.00606201
],
[
-0.01036717,
0.00179823,
0.00288739
],
[
0.01150272,
0.07849146,
-0.03412109
],
[
0.00897957,
0.00067795,
0.0081473
],
[
-0.00545416,
-0.07922287,
0.02459144
],
[
0.0086109,
-0.00738767,
0.00034299
],
[
-0.00124792,
-0.00064359,
-0.00032578
],
[
0.01064028,
0.00790639,
-0.000018
],
[
-0.00305216,
-0.00153135,
0.00050362
],
[
-0.00075034,
0.00086984,
-0.00061747
],
[
-0.00035767,
0.00052803,
0.00012147
],
[
-0.00179724,
0.00049992,
-0.0000795
],
[
-0.00147871,
-0.00029937,
0.00013908
],
[
0.00001657,
-0.00012873,
-0.00016759
],
[
-0.00209734,
0.00022295,
-0.00060736
],
[
0.0005605,
-0.00081152,
0.00224285
],
[
0.0000604,
0.00064873,
-0.001782
],
[
-0.00076202,
-0.00133513,
-0.00235315
],
[
-0.00117602,
0.00179161,
0.00239237
],
[
-0.00082372,
-0.00039772,
-0.00018446
],
[
-0.00046229,
0.0000805,
0.00028726
],
[
-0.00008778,
-0.00000629,
-0.00036564
],
[
-0.00177557,
-0.00006573,
0.00005938
],
[
-0.20457347,
0.00351912,
-0.02482561
],
[
0.0022903,
-0.00067252,
-0.00145994
],
[
0.0026055,
-0.0002222,
0.02902794
],
[
0.00388748,
-0.0014214,
0.00168497
],
[
0.00219521,
0.00276468,
-0.00233366
],
[
-0.00062704,
-0.00102654,
0.00137797
],
[
0.00303529,
0.00121912,
-0.0027572
],
[
0.00020675,
-0.0012003,
0.00248652
],
[
0.0002886,
-0.00027179,
0.00043411
],
[
0.00387825,
0.00138761,
0.06908153
],
[
-0.00298277,
-0.00002429,
0.00187898
],
[
-0.00306709,
-0.00190432,
-0.06984497
],
[
0.0008704,
0.00040122,
-0.00458001
],
[
-0.0009222,
0.00062102,
0.00359541
],
[
-0.00174457,
-0.00105518,
-0.00015262
],
[
-0.00003571,
0.00180751,
-0.0013953
],
[
-0.0008995,
-0.00114329,
-0.00001024
],
[
-0.00270794,
-0.00046279,
0.00158978
],
[
-0.00055446,
-0.00011883,
-0.00019534
],
[
-0.00167276,
0.00059497,
-0.00007966
],
[
-0.00109641,
-0.00039545,
0.00037919
],
[
-0.00074741,
0.00094094,
0.00015944
],
[
-0.00055846,
-0.00121014,
0.00012129
],
[
-0.00055155,
0.00037321,
-0.00020399
],
[
-0.001041,
-0.00014732,
0.00026354
],
[
-0.00101564,
0.00001247,
-0.00018752
],
[
0.00004018,
0.00026132,
-6.4e-7
],
[
0.20457328,
-0.00351941,
0.02482552
],
[
-0.0026039,
0.00022295,
-0.0290283
],
[
-0.00229176,
0.00067325,
0.00145982
],
[
-0.00303395,
-0.00122001,
0.00275733
],
[
-0.00028846,
0.00027191,
-0.00043434
],
[
-0.00020821,
0.00119778,
-0.00248652
],
[
-0.00388764,
0.00142316,
-0.00168462
],
[
0.00062715,
0.00102673,
-0.00137797
],
[
-0.00219514,
-0.00276454,
0.0023339
],
[
0.00055431,
0.00011854,
0.00019534
],
[
0.00109802,
0.0003962,
-0.00037955
],
[
0.00167132,
-0.00059426,
0.00007952
],
[
0.00104234,
0.00014644,
-0.00026343
],
[
-0.00004005,
-0.00026119,
4e-7
],
[
0.00101419,
-0.00001498,
0.00018751
],
[
0.00074726,
-0.00093918,
-0.00015911
],
[
0.00055165,
-0.00037302,
0.00020398
],
[
0.00055852,
0.00121029,
-0.00012108
],
[
-0.00387839,
-0.00138787,
-0.06908154
],
[
0.0030687,
0.00190507,
0.06984464
],
[
0.00298132,
0.00002501,
-0.0018791
],
[
0.00003706,
-0.0018084,
0.00139543
],
[
0.00270805,
0.00046291,
-0.00159
],
[
0.00089805,
0.00114078,
0.00001024
],
[
-0.00087054,
-0.00039945,
0.00458036
],
[
0.00174466,
0.00105536,
0.00015261
],
[
0.00092226,
-0.00062086,
-0.00359519
]
] |
[
[
-7.550338243207752e-27,
2.3756704479269035e-25,
3.307784530263456e-25
],
[
2.3756711261313924e-25,
-2.303024746404078e-29,
-1.5752723902442484e-27
],
[
3.3077869262943094e-25,
-1.575271592337262e-27,
2.575225420744778e-28
]
] | null | null | null | null | null | null | 1.75612
| 0.055486
| null |
CO_7774251293687281369145066
|
7774251293687281369145066746934723235870436471966749113355161791900822177949712564354156519208042885445785245318609249231278797916725236778666393416685040
|
2425569582507409584902635309266611193015887268179817823602205975358708873790608769941440623225999538596607174000283085175686136763661971335391866303413095
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2264433842305391,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__684"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5006696978170965233127007
|
5006696978170965233127007289955678987447859740771547334726571816411219718984597519549848064635001810896068921455961485818664635665211147546694299049192289
| 2025-04-16T21:28:46
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.259051
|
[
[
0.08702308,
-1.18006421,
-7.6e-7
],
[
0.03584209,
0.33950172,
-5e-7
],
[
0.0165306,
-0.04681806,
-5e-7
],
[
0.01811197,
0.01138923,
-5e-7
],
[
0.00725317,
-0.00832672,
-4.1e-7
],
[
0.01159261,
0.01003768,
-5.2e-7
],
[
0.00938395,
-0.02361647,
-5.2e-7
],
[
0.01726376,
-0.00124871,
-5.2e-7
],
[
0.02548436,
-0.00205158,
-4.1e-7
],
[
0.02535922,
-0.01916562,
-5.2e-7
],
[
0.01940097,
0.00740018,
-5.2e-7
],
[
0.01902054,
0.00323346,
-5.2e-7
],
[
0.04290329,
-0.00722309,
-4.1e-7
],
[
0.03901125,
0.01027198,
-5.2e-7
],
[
0.02899618,
-0.02337987,
-5.2e-7
],
[
0.02060252,
-0.00136258,
-5.2e-7
],
[
-0.03584209,
0.33950172,
5e-7
],
[
-0.08702308,
-1.1800642,
1.4e-7
],
[
-0.01811197,
0.01138923,
5e-7
],
[
-0.0165306,
-0.04681806,
5e-7
],
[
-0.01159261,
0.01003768,
5.2e-7
],
[
-0.00725317,
-0.00832672,
6.3e-7
],
[
-0.01726376,
-0.00124871,
5.2e-7
],
[
-0.00938394,
-0.02361647,
5.2e-7
],
[
-0.02535922,
-0.01916562,
5.2e-7
],
[
-0.02548436,
-0.00205158,
6.3e-7
],
[
-0.01902054,
0.00323346,
5.2e-7
],
[
-0.01940097,
0.00740018,
5.2e-7
],
[
-0.03901125,
0.01027198,
5.2e-7
],
[
-0.04290329,
-0.00722309,
6.3e-7
],
[
-0.02060252,
-0.00136258,
5.2e-7
],
[
-0.02899618,
-0.02337987,
5.2e-7
],
[
-0.25770109,
0.41414002,
-5.2e-7
],
[
0,
-0.0150798,
-5.2e-7
],
[
0.25770109,
0.41414002,
-5.2e-7
],
[
0,
0.01680341,
-5.2e-7
],
[
0.00998225,
0.03665602,
-5.2e-7
],
[
0,
-0.01734338,
-5.2e-7
],
[
-0.00998225,
0.03665602,
-5.2e-7
],
[
0,
0.01937913,
-5.2e-7
],
[
-0.00688322,
0.01128842,
-5.2e-7
],
[
0,
0.06643828,
-5.2e-7
],
[
0.00688322,
0.01128842,
-5.2e-7
],
[
0,
0.02062212,
-5.2e-7
],
[
0.05040297,
0.13613975,
-5.2e-7
],
[
0,
0.00487154,
-5.2e-7
],
[
-0.05040297,
0.13613975,
-5.2e-7
],
[
0,
0.02676667,
-5.2e-7
],
[
-0.05720601,
0.09984172,
5.2e-7
],
[
0,
-0.04115856,
5.2e-7
],
[
0.05720601,
0.09984172,
5.2e-7
],
[
0,
-0.01524376,
5.2e-7
],
[
0.00404967,
-0.03355975,
5.2e-7
],
[
0,
0.01889116,
5.2e-7
],
[
-0.00404967,
-0.03355975,
5.2e-7
],
[
0,
-0.02162973,
5.2e-7
],
[
-0.01265012,
-0.00875132,
5.2e-7
],
[
0,
-0.06480182,
5.2e-7
],
[
0.01265012,
-0.00875132,
5.2e-7
],
[
0,
-0.02277491,
5.2e-7
],
[
0.20376212,
0.33069416,
5.2e-7
],
[
0,
-0.06046507,
5.2e-7
],
[
-0.20376212,
0.33069416,
5.2e-7
],
[
0,
-0.02532806,
5.2e-7
]
] |
[
[
1.6566776040838792e-25,
0,
6.50058966713009e-45
],
[
0,
1.8266553927078953e-25,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.1441862326918386e-27
]
] | null | null | null | null | null | null | 1.183269
| 0.1053
| null |
CO_5721795770249203885687543
|
5721795770249203885687543782028602824231569373496343412590290111810596575161241111423651841151319451936715134637679141420967848463519819285537775955101077
|
11399060544461421609756617757053285841760222649978298776581427058821603182528570331580567856761055805224864729102959207940669474487387131064021070896530563
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0.030000037063057605,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__783"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1072880842991428811159266
|
10728808429914288111592660799537220752569585127184275303924381231786093807830332690260186102326868372955511390957922709569688633587188843646067698152240884
| 2025-04-16T17:24:20
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.53768
|
[
[
0,
0.03175892,
-0.42802752
],
[
0.00007958,
0.03162548,
-0.02839878
],
[
0.00494266,
0.02907691,
0.18284063
],
[
-0.00494268,
0.02907691,
0.18284058
],
[
-0.00007957,
0.03162547,
-0.02839886
],
[
0,
0.0319982,
0.00182028
],
[
-0.00003587,
0.03201379,
0.00041888
],
[
-0.00008751,
0.0319993,
-0.00057204
],
[
0.00008752,
0.0319993,
-0.00057204
],
[
0.00003587,
0.03201379,
0.00041888
],
[
0,
0.03210637,
0.00233694
],
[
0.00003053,
0.03191113,
-0.00060992
],
[
-0.00005483,
0.03188278,
-0.01491111
],
[
0.00005483,
0.03188277,
-0.01491111
],
[
-0.00003053,
0.03191112,
-0.00060992
],
[
0,
-0.03208512,
0.00981709
],
[
0.00016958,
-0.03196567,
-0.01193648
],
[
0.00013079,
-0.0322103,
-0.01205638
],
[
-0.0001308,
-0.03221031,
-0.01205638
],
[
-0.00016958,
-0.03196567,
-0.01193648
],
[
0,
-0.03743318,
0.18333192
],
[
0.00008001,
-0.03180464,
0.01325532
],
[
-0.00031347,
-0.03203946,
-0.01394113
],
[
0.00031346,
-0.03203946,
-0.01394113
],
[
-0.00008001,
-0.03180463,
0.01325532
],
[
0,
-0.03201639,
0.00204102
],
[
0.00002445,
-0.03195469,
0.00070342
],
[
-0.00002743,
-0.03200163,
-0.00045322
],
[
0.00002744,
-0.03200162,
-0.00045322
],
[
-0.00002445,
-0.03195469,
0.00070342
],
[
0.00031214,
0.03203832,
-0.01394202
],
[
-0.00008262,
0.03180476,
0.01325443
],
[
0,
0.0374351,
0.18333094
],
[
0.00008262,
0.03180476,
0.01325443
],
[
-0.00031214,
0.03203832,
-0.01394202
],
[
-0.00013212,
0.03220915,
-0.01205729
],
[
-0.00017219,
0.0319658,
-0.0119374
],
[
0,
0.0320871,
0.00981632
],
[
0.00017218,
0.03196581,
-0.0119374
],
[
0.00013213,
0.03220916,
-0.01205729
],
[
0.00002611,
0.03200048,
-0.00045413
],
[
-0.00002705,
0.03195481,
0.00070251
],
[
0,
0.03201835,
0.00204021
],
[
0.00002705,
0.03195481,
0.00070251
],
[
-0.00002611,
0.03200048,
-0.00045413
],
[
-0.00494136,
-0.02907818,
0.18284154
],
[
-0.00007697,
-0.03162536,
-0.02839797
],
[
0,
-0.03175623,
-0.42802284
],
[
0.00007697,
-0.03162536,
-0.02839789
],
[
0.00494136,
-0.02907819,
0.18284159
],
[
0.00005615,
-0.03188393,
-0.0149102
],
[
-0.00002792,
-0.031911,
-0.00060901
],
[
0,
-0.03210441,
0.00233786
],
[
0.00002792,
-0.03191099,
-0.00060901
],
[
-0.00005616,
-0.03188393,
-0.0149102
],
[
0.00008883,
-0.03200044,
-0.00057114
],
[
0.00003849,
-0.03201366,
0.0004198
],
[
0,
-0.03199625,
0.0018212
],
[
-0.00003849,
-0.03201367,
0.0004198
],
[
-0.00008883,
-0.03200045,
-0.00057114
]
] |
[
[
-1.195671342894519e-25,
0,
0
],
[
0,
3.808837680290522e-25,
5.820344990999077e-43
],
[
9.47745978587271e-49,
5.820344990999077e-43,
5.311619559902721e-27
]
] | null | null | null | null | null | null | 0.429204
| 0.062255
| null |
CO_6112690784941464792909737
|
6112690784941464792909737653557575544387031919640019334898620455411858944650253049542331923217230835328971375487796396462659921661865251664135739208920204
|
7018648053409236226058486332673144429467631348990693328285696646431997248974888984385860938361938950483579947713753132720490960044937620485452926870111612
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.080000054000001
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2350"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5000289567335220073572036
|
5000289567335220073572036544663782852149726003003093222828425515793329395482393806418796305514595432893391076107727582615102816989081057498588214340516158
| 2025-04-16T18:31:36
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341415
|
[
[
-1.32154947,
0.03759211,
0.02568491
],
[
0.10414084,
-0.02210105,
-0.0146535
],
[
0.09807853,
0.02139683,
0.01512902
],
[
0.00052286,
-0.07809117,
0.02546587
],
[
0.00038955,
0.08113087,
-0.02469741
],
[
0.00405217,
0.00113981,
0.00055191
],
[
0.0007876,
-0.03626105,
0.01033862
],
[
0.00396448,
0.00000388,
-0.00023198
],
[
-0.00018694,
0.03619571,
-0.01007165
],
[
0.06949888,
0.04013525,
0.02533675
],
[
-0.06774415,
0.07351905,
0.01736902
],
[
-0.00191883,
0.00343517,
-0.0021569
],
[
-0.06880648,
-0.0388825,
-0.02470154
],
[
0.62945966,
-1.16276254,
0.02575867
],
[
-0.03184996,
-0.01709062,
-0.00961339
],
[
-0.00061626,
0.00405482,
0.00245303
],
[
-0.03318086,
0.10114471,
-0.01496416
],
[
0.03209546,
0.01771446,
0.0080461
],
[
0.00158514,
0.00055496,
0.00013581
],
[
-0.00084049,
-0.00145625,
-0.00253165
],
[
-0.00051771,
0.00103101,
0.00034007
],
[
0.00044429,
0.00033814,
-0.00015116
],
[
-0.0000064,
0.00164921,
0.00017146
],
[
0.00129873,
0.0012981,
-0.00224574
],
[
0.0005876,
0.00164763,
-0.00041083
],
[
0.00124424,
0.00004326,
0.00229173
],
[
-0.00082155,
-0.00142582,
0.00278734
],
[
0.36802687,
-0.09606417,
-0.06832406
],
[
0.01276121,
-0.00005024,
-0.00012335
],
[
0.31555629,
0.06209341,
0.04417076
],
[
0.2057877,
-0.003416,
-0.00136843
],
[
-0.00700632,
-0.00184189,
-0.00284168
],
[
-0.00755977,
0.00183059,
0.00264663
],
[
0.01197897,
-0.00099838,
-0.00853058
],
[
0.01196209,
0.00006262,
0.00778277
],
[
-0.00395073,
-0.00080227,
-0.00012845
],
[
0.01222157,
-0.01480616,
0.00346856
],
[
-0.00824979,
0.01116967,
-0.00011944
],
[
0.00412986,
0.01793383,
-0.0090135
],
[
-0.10275103,
0.17985307,
-0.00129403
],
[
-0.21193722,
0.24182072,
0.04365545
],
[
-0.00687718,
0.0106012,
0.00849719
],
[
0.00367228,
-0.00526173,
-0.00351981
],
[
-0.10210042,
0.36584414,
-0.06799058
],
[
0.00253458,
-0.00404749,
-0.00014016
],
[
-0.00091105,
-0.0002881,
-0.00043682
],
[
0.00076896,
-0.00154592,
-0.00001382
],
[
-0.00027552,
-0.00140817,
0.00030926
],
[
0.00106359,
-0.00223362,
0.00002543
],
[
-0.01195119,
0.00551021,
-0.00022734
],
[
0.0002346,
-0.00128749,
-0.00003076
],
[
0.0005049,
0.00005047,
0.00013793
],
[
0.00125953,
0.01249402,
0.00012209
],
[
-0.00170926,
0.00056343,
-0.00003859
],
[
-0.00180416,
0.00138989,
-0.02811443
],
[
-0.00119312,
-0.00068326,
0.00012583
],
[
-0.00088754,
-0.00205599,
0.02782496
],
[
0.00152803,
-0.00027492,
0.0004443
],
[
-0.00039835,
0.00081032,
-0.00111272
],
[
0.00002338,
-0.00172257,
0.00115984
],
[
0.00091534,
0.00108782,
-0.0020777
],
[
0.00070264,
-0.00134856,
0.00223771
],
[
-0.00240932,
0.00024738,
0.00004562
],
[
-0.00032866,
0.00156418,
0.07020926
],
[
-0.00086552,
-0.00130665,
0.00005426
],
[
-0.0028495,
-0.00201126,
-0.07002339
],
[
0.00047627,
0.00089317,
-0.00015387
],
[
0.00135366,
0.00075063,
0.02779309
],
[
0.00040653,
0.00000508,
0.00229991
],
[
-0.00035002,
0.00039433,
-0.00131472
],
[
-0.00030239,
-0.00345541,
-0.02794124
],
[
-0.00116342,
-0.00181979,
0.00005121
],
[
0.00074884,
0.00015605,
-0.00036685
],
[
-0.00016732,
-0.00131181,
-0.00003172
],
[
-0.00163895,
0.00000887,
0.0003257
],
[
-0.00108576,
0.00130028,
-0.00053872
],
[
0.00199568,
-0.00066755,
-0.0674635
],
[
0.00034156,
0.00143977,
-0.00023865
],
[
-0.00164422,
-0.00077897,
0.00045803
],
[
-0.00131213,
-0.00179833,
0.06864401
],
[
0.00125108,
-0.00190072,
0.00004222
],
[
0.20311255,
0.00010039,
-0.00091056
],
[
-0.0042281,
0.00037222,
-0.00332403
],
[
-0.00437815,
0.00216746,
0.00153948
],
[
-0.00304836,
0.00024474,
-0.00108995
],
[
0.00037867,
-0.00422593,
-0.00037517
],
[
-0.00022868,
0.00037372,
-0.00340505
],
[
-0.00303305,
0.00298058,
-0.00114596
],
[
-0.00027507,
0.00142705,
0.00205898
],
[
-0.00210642,
-0.00076945,
0.00461347
],
[
0.00176301,
-0.00198561,
0.00043089
],
[
0.00224334,
-0.00299376,
0.00142639
],
[
0.00084697,
-0.00014919,
0.00005817
],
[
0.00142989,
-0.00194289,
-0.00045269
],
[
-0.10025956,
0.1758838,
-0.00235192
],
[
0.00304915,
-0.00122723,
0.00089572
],
[
0.00024364,
-0.00050822,
-0.0001723
],
[
0.00307668,
-0.0025145,
-0.00136438
],
[
0.00027675,
-0.00191035,
-0.00101988
],
[
-0.0054903,
0.00019496,
0.00001021
],
[
0.00174242,
0.00113427,
0.00217276
],
[
0.00150393,
0.00037099,
-0.00199693
],
[
0.00079879,
-0.00011944,
0.0014408
],
[
0.00052937,
0.0009404,
-0.00157484
],
[
0.00073039,
-0.00011206,
0.00008506
],
[
0.00056367,
-0.00023245,
0.00366328
],
[
0.00071952,
0.00056047,
-0.0001378
],
[
0.00140189,
0.00129832,
-0.00351724
]
] |
[
[
6.781433008022263e-27,
3.8300157318103616e-27,
6.38879567909619e-27
],
[
3.8300157318103616e-27,
-1.384135328295584e-26,
1.560677157745543e-26
],
[
6.388794664489128e-27,
1.560677709842381e-26,
8.190144310032225e-28
]
] | null | null | null | null | null | null | 1.32246
| 0.060209
| null |
CO_8257628437629800972728617
|
825762843762980097272861708020123820044013117258744587650648326933682292288707293235406965818135450599351961176333269405713532696655835110358536604475713
|
6633071923760113059847196163511014819566676625671750468831570410514365916992831525122191940240684160739102660211941431937827941183125998845621188207063788
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2414408556565397,
3.653017559407884,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__49"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5017157493668258318578828
|
5017157493668258318578828421012290209315977575165375664499139479775416775419358505455887231217410045768490971832147311392902897649430552202316400141588339
| 2025-04-16T16:54:00
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.53289
|
[
[
-0.8870793,
0.98816373,
-0.32029514
],
[
0.07149878,
0.08140518,
-0.01066102
],
[
0.00190432,
0.0356693,
-0.0003388
],
[
0.00536657,
0.03875867,
-0.00037782
],
[
0.05702156,
0.06905187,
-0.00909196
],
[
0.00498403,
0.02424037,
0.00164435
],
[
-0.00508042,
0.03728346,
-0.00031361
],
[
-0.00223692,
0.0276268,
-0.00010133
],
[
0.00727942,
0.03381314,
-0.00009495
],
[
-0.00349704,
0.0309075,
-0.00035849
],
[
0.00508113,
0.02430503,
0.00166595
],
[
-0.00069718,
0.03322989,
-0.00029596
],
[
-0.00096162,
0.02645669,
-0.00009715
],
[
0.00601969,
0.03492919,
-0.00010038
],
[
-0.00793088,
0.03476476,
-0.00028597
],
[
0.03029322,
-0.01979266,
0.00757302
],
[
-0.01774167,
-0.03723641,
-0.01041503
],
[
-0.01019297,
-0.02551882,
0.00111948
],
[
-0.00043483,
-0.03414724,
0.00113674
],
[
-0.00699254,
-0.04660602,
-0.0106015
],
[
0.14964391,
-0.39937801,
0.1420124
],
[
0.01579635,
-0.07174018,
0.00836374
],
[
-0.00494096,
-0.03403988,
-0.00027614
],
[
-0.00160476,
-0.03699816,
-0.00026686
],
[
-0.02576107,
-0.03450562,
0.00842715
],
[
0.00328704,
-0.02577832,
0.00152467
],
[
-0.00164402,
-0.03607868,
0.00049007
],
[
-0.00228903,
-0.02802339,
-0.00005795
],
[
0.00431544,
-0.03387579,
-0.0000578
],
[
-0.00482428,
-0.03324867,
0.00046063
],
[
0.03123108,
-0.06145827,
-0.01128064
],
[
0.01351077,
0.0259935,
0.00152787
],
[
0.00102755,
0.03615831,
-0.00026087
],
[
0.00515651,
0.0303453,
0.00155053
],
[
-0.05507121,
0.04064227,
-0.01093632
],
[
-0.06847396,
0.0279049,
-0.01020382
],
[
0.00683971,
0.03179989,
0.00155386
],
[
0.00102113,
0.03612178,
-0.00025756
],
[
0.01176059,
0.02448661,
0.00150233
],
[
0.04318254,
-0.0450172,
-0.00895379
],
[
-0.00513052,
0.02761004,
-0.00028741
],
[
0.00610121,
0.03238408,
0.00005706
],
[
-0.00361327,
0.03455706,
0.00001234
],
[
0.00072626,
0.02762415,
0.00005283
],
[
0.00413728,
0.0359129,
-0.00028667
],
[
0.42500478,
-0.36002267,
0.13017464
],
[
-0.01266397,
-0.02195975,
-0.01095838
],
[
-0.00335344,
-0.03678329,
0.00120607
],
[
0.0086294,
-0.04108783,
-0.01101303
],
[
0.20060276,
-0.16980202,
0.13851273
],
[
-0.00022897,
-0.01640924,
-0.01118501
],
[
0.00658286,
-0.0332554,
-0.00014082
],
[
-0.0048576,
-0.03642569,
0.00011718
],
[
-0.00157827,
-0.02597126,
-0.00012335
],
[
0.01314519,
-0.02817292,
-0.01106274
],
[
-0.00517007,
-0.02707138,
-0.00033609
],
[
0.00450899,
-0.0326672,
0.00063776
],
[
-0.00606316,
-0.03464157,
-0.00026943
],
[
0.00044396,
-0.02905962,
0.00066237
],
[
0.00400988,
-0.03537322,
-0.000342
]
] |
[
[
-2.4275195365747896e-25,
4.175122508477164e-28,
9.593966498984541e-31
],
[
4.175124154609618e-28,
5.152238785820828e-25,
-1.3258912034606342e-30
],
[
9.593995163931058e-31,
-1.3258912034606342e-30,
4.52056478128287e-27
]
] | null | null | null | null | null | null | 1.366004
| 0.080886
| null |
CO_1055888517899036868435753
|
10558885178990368684357532607752257796344441696605314600395819164263303013629067468338299868466589566601008748856041158183230365908531339228940351035019259
|
4400747617551030192963658630542195737083931750533777040534423387746995175321630506819582429298668203056685404831842012946665982674119487998656643188958783
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0137758383576576,
4.262272740214002,
10.072460544000002
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1856"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5017355996032817842114944
|
5017355996032817842114944319476141940943738969121740030052048942634940518616211240316667941366414468212360709082646034300900142987847966776699681710081784
| 2025-04-17T18:26:41
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.243942
|
[
[
0.08373094,
-1.17033941,
-7.4e-7
],
[
0.01582857,
0.01678235,
-5.2e-7
],
[
0.00494493,
0.01793833,
-5.2e-7
],
[
0.01351995,
0.01310591,
-5.2e-7
],
[
0.01258685,
-0.00385325,
-4.1e-7
],
[
0.01029622,
0.00373846,
-5.2e-7
],
[
0.02299556,
-0.01715163,
-5.2e-7
],
[
-0.00772926,
0.01465322,
-5.2e-7
],
[
0.0007059,
-0.00044343,
-4.1e-7
],
[
-0.00217551,
0.00459101,
-5.2e-7
],
[
0.07142625,
-0.01026188,
-5.2e-7
],
[
-0.14138315,
0.35015714,
-5.2e-7
],
[
0.01371396,
-0.0032325,
-4.1e-7
],
[
0.00368259,
0.00005998,
-5.2e-7
],
[
0.04815758,
-0.00447206,
-5.2e-7
],
[
0.09441731,
0.1230231,
-5.2e-7
],
[
-0.02989568,
0.31404862,
4.9e-7
],
[
-0.01707653,
-0.01320103,
4.9e-7
],
[
-0.0046779,
-0.01996477,
4.9e-7
],
[
-0.01200504,
-0.02349233,
5e-7
],
[
-0.01359966,
0.01204304,
5.2e-7
],
[
-0.01103857,
-0.00379651,
5.2e-7
],
[
-0.02341186,
0.00871437,
5.2e-7
],
[
0.0150453,
-0.04763291,
5.2e-7
],
[
-0.00178042,
-0.01566703,
5.2e-7
],
[
0.00426048,
-0.0031323,
5.2e-7
],
[
0.14477192,
0.35367262,
5.2e-7
],
[
-0.07586936,
-0.0183986,
5.2e-7
],
[
-0.01151966,
0.00588699,
5.2e-7
],
[
-0.00296685,
-0.00083019,
5.2e-7
],
[
-0.05398449,
0.12047055,
5.2e-7
],
[
-0.09662366,
-0.03657075,
5.2e-7
],
[
-0.27159394,
0.37530777,
-5.2e-7
],
[
0.06547333,
0.00446085,
-5.2e-7
],
[
0.01535856,
-0.01411727,
-5.2e-7
],
[
0.00762334,
0.02714009,
-3.9e-7
],
[
0.01744622,
0.05072088,
-5.2e-7
],
[
-0.00511773,
-0.00627127,
-5.2e-7
],
[
-0.01023323,
0.04051125,
-5.2e-7
],
[
0.01041671,
-0.05163259,
-3.9e-7
],
[
0.01277348,
0.01363932,
-5.2e-7
],
[
0.01144181,
0.02967021,
-5.2e-7
],
[
-0.0083062,
0.01733286,
-5.2e-7
],
[
-0.00265377,
-2.24885041,
-4.8e-7
],
[
0.08104763,
0.15334558,
-5.2e-7
],
[
-0.00584017,
0.00284528,
-5.2e-7
],
[
-0.00960388,
0.03191709,
-5.2e-7
],
[
-0.00764886,
-0.05179122,
-3.9e-7
],
[
-0.08213657,
0.13743126,
5.2e-7
],
[
0.00949207,
-0.03212049,
5.2e-7
],
[
0.00540689,
0.0161712,
5.2e-7
],
[
0.00406857,
-0.02542862,
4.2e-7
],
[
0.0283526,
-0.04970007,
5.2e-7
],
[
-0.01018821,
0.00527139,
5.2e-7
],
[
-0.03298156,
-0.04463569,
5.2e-7
],
[
0.00167593,
0.37359885,
4.2e-7
],
[
0.00107218,
-0.01024769,
5.2e-7
],
[
0.00645021,
-0.02945715,
5.2e-7
],
[
-0.00805245,
-0.01920329,
5.2e-7
],
[
-0.01080411,
1.03334914,
4.2e-7
],
[
0.21458398,
0.31335975,
5.2e-7
],
[
-0.06157817,
-0.02875107,
5.2e-7
],
[
-0.0079413,
-0.02916208,
5.2e-7
],
[
-0.01235005,
0.04885101,
4.2e-7
]
] |
[
[
3.9864184308701513e-25,
5.7693237997739526e-27,
5.5272545471209647e-45
],
[
5.76932474768708e-27,
5.222918258287669e-26,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
4.6562759927992605e-45,
3.1447118253631136e-27
]
] | null | null | null | null | null | null | 2.248852
| 0.138703
| null |
CO_1194548990029522526724368
|
1194548990029522526724368924188515799048788709560328562333682544829434981673792856167129317086128629060224393995740034637877951781759113486189316033758820
|
13277376579861952403650764291617263751765576191027429172536892627624237422854985830187416037072928016213272142937574723830862090029793386959528694521511703
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.9593210384780715,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__37"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5022672830820245483502744
|
5022672830820245483502744431797111492969811662394796070191571765506737708478949338300850840981078903275972853213271955659952316009773214919898317393277635
| 2025-04-16T15:44:05
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.507527
|
[
[
-0.00046634,
-4e-8,
-3.51586506
],
[
0.00009786,
1e-8,
0.40140958
],
[
-0.0005161,
0,
0.07506238
],
[
0.00253124,
-1e-8,
0.21526164
],
[
-0.11801115,
-2e-8,
-2.09653234
],
[
-0.00199325,
0,
0.65195808
],
[
0.0004336,
3e-8,
1.65358878
],
[
0.00038562,
0,
-0.162109
],
[
-0.00815864,
0,
-0.08759853
],
[
0.08160345,
-1e-8,
0.86082563
],
[
0.05182176,
2e-8,
0.78523106
],
[
-0.00772805,
0,
1.21876778
]
] |
[
[
6.817213252517597e-30,
2.5589141421856307e-47,
2.0147789918694385e-30
],
[
2.5589141421856307e-47,
6.066392348153393e-30,
7.468806011108869e-42
],
[
2.0147742910903412e-30,
7.468806011108869e-42,
-1.5285123302589887e-27
]
] | null | null | null | null | null | null | 3.515865
| 0.977793
| null |
CO_1376314372783099578339631
|
1376314372783099578339631763832590712780163126146471811806805965227449305916973008976217492440772076722827357422447823201841367887258369653936397600764946
|
1515899698762096234488544478750948709537436907510635256867773040928536185135014015570373625493421528296142552334981938789260308247084435996284344427160935
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.39891033
]
] |
[
[
10.05,
10.05,
0.0300000031158027
],
[
10.05,
10.05,
2.5664851063297007
],
[
10.05,
10.05,
5.132970058670298
],
[
10.05,
10.05,
7.699455165
],
[
10.073814480000001,
10.05,
10.284184900288684
],
[
10.05,
10.05,
12.832425223670299
],
[
10.05,
10.05,
1.2832424761702987
],
[
10.05,
10.05,
3.8497275825
],
[
10.05,
10.05,
6.4162126888297015
],
[
10.05,
10.05,
8.982697641170299
],
[
10.05,
10.05,
11.5491827475
],
[
10.05,
10.05,
14.1156678538297
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1725"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5027687083617748860182848
|
5027687083617748860182848112720870211350223150658291422187595199506863957703965171269915849658867046749221819827802483669603625481444207463845513495888249
| 2025-04-16T15:23:10
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.34238
|
[
[
-1.3208238,
0.03667212,
0.02101919
],
[
0.10428948,
-0.02160879,
-0.01996007
],
[
0.09822058,
0.02136671,
0.01528051
],
[
0.00088812,
-0.0787992,
0.02549488
],
[
0.00128872,
0.07976039,
-0.02427585
],
[
0.00335858,
-0.00021922,
0.00027968
],
[
0.00101121,
-0.03630536,
0.00536133
],
[
0.0033555,
-0.00006703,
0.00056025
],
[
0.00125676,
0.03627516,
-0.00914819
],
[
-0.05695942,
0.03387736,
0.22030495
],
[
0.05846535,
0.03310414,
0.22269744
],
[
-0.00032564,
0.01062536,
0.00548559
],
[
-0.0077992,
-0.00501898,
0.00779028
],
[
0.00073912,
0.00372611,
0.00024675
],
[
0.00886221,
-0.00496076,
0.0077148
],
[
0.00081406,
-0.06658918,
0.22276918
],
[
0.00370597,
-0.00187238,
0.00031875
],
[
-0.00233719,
-0.00322177,
-0.00196802
],
[
0.00131406,
0.00027538,
-0.00102354
],
[
0.00023524,
-0.00038431,
-0.00139781
],
[
-0.00028214,
0.00027129,
0.00100842
],
[
0.00117577,
0.00000724,
0.0005848
],
[
0.00089212,
-0.00006386,
0.00063527
],
[
0.0002081,
0.00014311,
0.00070666
],
[
0.00072993,
0.00079135,
-0.00152743
],
[
0.00019702,
0.00005449,
0.00051334
],
[
0.00090925,
-0.00133341,
0.00092981
],
[
0.36743573,
-0.09577344,
-0.06849979
],
[
0.01239648,
0.00031644,
0.00046693
],
[
0.31584187,
0.06240668,
0.04443989
],
[
0.20556118,
-0.00368269,
-0.00076207
],
[
-0.00733183,
-0.00192595,
-0.00274278
],
[
-0.00760203,
0.0018521,
0.00308422
],
[
0.01159561,
-0.00015505,
-0.0080686
],
[
0.01184336,
0.00063069,
0.00830013
],
[
-0.00418066,
0.00045508,
0.00048019
],
[
0.00985525,
-0.00725668,
-1.24373241
],
[
-0.01751784,
-0.0203036,
-0.01857033
],
[
0.02555895,
-0.01308888,
-0.01892437
],
[
0.02271261,
-0.00328184,
-0.0185856
],
[
-0.02581749,
-0.00385903,
-0.01875718
],
[
-0.00038478,
0.0005556,
-0.00256871
],
[
0.0084938,
0.02408235,
-0.01876301
],
[
-0.00131851,
-0.00029411,
-0.00256542
],
[
-0.00926695,
0.0237577,
-0.01859516
],
[
-0.00062813,
0.00023491,
-0.00093616
],
[
0.00210875,
-0.00135633,
0.00062697
],
[
-0.00286918,
-0.00154603,
0.00112972
],
[
-0.00020743,
0.00267484,
0.00061478
],
[
-0.00076869,
0.00309832,
0.00075847
],
[
-0.00068229,
-0.00038065,
-0.00023411
],
[
0.00220749,
-0.00121718,
0.0009575
],
[
-0.00013111,
0.00001979,
-0.00027487
],
[
-0.00373784,
-0.00121887,
0.00062214
],
[
-0.00170975,
0.00187001,
-0.02758422
],
[
-0.0015283,
-0.00002224,
-0.0001791
],
[
-0.00140043,
-0.00140156,
0.02730877
],
[
0.00125958,
0.00032844,
0.00013101
],
[
-0.00045217,
0.00127239,
-0.00166574
],
[
-0.00041999,
-0.00102914,
0.0016789
],
[
0.00056093,
0.00115549,
-0.00260618
],
[
0.00041867,
-0.0011769,
0.00277294
],
[
-0.00243049,
-0.00002883,
-0.00026105
],
[
-0.00129579,
0.00122514,
0.3736878
],
[
-0.0002954,
-0.00029984,
-0.00128229
],
[
-0.00291872,
-0.00220899,
-0.06895883
],
[
0.00089448,
0.00124462,
-0.00174254
],
[
-0.00007304,
0.00245791,
-0.00102242
],
[
-0.00040418,
-0.00104111,
-0.00139114
],
[
0.00139472,
0.00025497,
-0.00116467
],
[
0.00045095,
-0.0011467,
-0.0012575
],
[
-0.00326418,
-0.0008869,
-0.00121588
],
[
-0.00034599,
-0.00011129,
0.00456405
],
[
-0.00291247,
0.00288376,
0.00775965
],
[
0.00160137,
0.00301718,
0.00799014
],
[
-0.00208434,
-0.00308564,
0.00775907
],
[
0.00105621,
-0.00343506,
0.00798319
],
[
-0.00042613,
0.00038537,
-0.00059518
],
[
-0.00434447,
0.00036027,
0.00798377
],
[
-0.00089539,
0.00001937,
-0.00056821
],
[
0.00362416,
0.00032657,
0.00775558
],
[
0.22981996,
-0.0165026,
0.0489108
],
[
-0.03035183,
-0.01667588,
0.04971433
],
[
-0.00355204,
-0.0019854,
0.00345533
],
[
0.00014079,
0.00125675,
0.00235654
],
[
-0.00221992,
-0.0013719,
0.00111113
],
[
-0.00175083,
0.0013165,
0.00187584
],
[
-0.00217218,
0.03273386,
0.049958
],
[
-0.00079478,
0.00075102,
0.0014869
],
[
-0.00085162,
-0.00087327,
0.00243784
],
[
-0.06902437,
0.04016977,
0.05423091
],
[
0.07074882,
0.04074551,
0.05414299
],
[
0.0011014,
-0.00049622,
0.00193955
],
[
0.00042421,
0.00012605,
0.00181214
],
[
0.00052213,
-0.00003211,
0.00150639
],
[
0.00058629,
-0.00009322,
0.00182574
],
[
0.0005115,
-0.081374,
0.05412303
],
[
0.0007108,
-0.00015745,
0.00149133
],
[
0.0003139,
0.00073485,
0.00161539
],
[
-0.00482379,
-0.00021613,
-0.00006789
],
[
0.00155142,
-0.00017307,
0.00198319
],
[
0.00173585,
0.0002588,
-0.00191643
],
[
0.00061369,
-0.00074228,
0.00150205
],
[
0.00080114,
0.00076308,
-0.00133569
],
[
0.00196331,
-0.00017481,
0.00004222
],
[
0.00078871,
-0.00032384,
0.00358475
],
[
0.00196207,
-0.00017242,
0.00019705
],
[
0.00062945,
0.00033097,
-0.00316468
]
] |
[
[
-1.3078211464368388e-27,
1.818508240938611e-26,
2.9924425876871116e-26
],
[
1.818507833378145e-26,
-1.3865140313417814e-28,
-4.5617378797099463e-29
],
[
2.992444291886698e-26,
-4.56172659319955e-29,
-1.1492280241727937e-28
]
] | null | null | null | null | null | null | 1.3215
| 0.058006
| null |
CO_5275457863231139350416082
|
52754578632311393504160820729520790337841941322236079744410242922333365090966028356974653893073633016667815005287344147006329936664108403091228639998868
|
11355921572409825426711156080867522062183387985256133889951984872216282882392019894943753764834322138883130214239296052602239009512007067877320259526551734
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.040806241816084
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1556"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5026651338403021441528197
|
5026651338403021441528197506493923205659785175937200009537171307140774183772666714434020945172535089648693888300716870749589672802671813075396717128526223
| 2025-04-16T21:09:01
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.246817
|
[
[
-2.254841,
0.00960761,
0.0001639
],
[
-0.05543955,
-0.00017828,
0.00044049
],
[
0.03271764,
-0.00170164,
0.00011405
],
[
-0.05776905,
0.00259837,
-0.00001381
],
[
0.01584649,
0.00394224,
-0.00105897
],
[
0.03349404,
0.0194112,
0.01483793
],
[
-0.02556173,
-0.00536728,
-0.00021729
],
[
0.03788223,
0.00566098,
-0.00062539
],
[
-0.4744491,
-0.1529393,
-0.0944741
],
[
-0.18659665,
0.01953559,
0.03018729
],
[
0.02659791,
0.0038959,
-0.00106159
],
[
-0.02285491,
0.00297386,
0.00148665
],
[
0.02596224,
-0.01290915,
-0.00106982
],
[
0.05841209,
0.00551821,
0.01498219
],
[
-0.04112252,
0.00700723,
-0.00021971
],
[
0.04886141,
-0.00350687,
-0.00062093
],
[
1.04043595,
0.00194838,
-0.00013529
],
[
0.052915,
0.00091257,
-0.0001031
],
[
-0.03189922,
-0.00258865,
0.00001964
],
[
0.37970125,
0.00232565,
-0.00009412
],
[
-0.0144871,
0.0065391,
-0.00602031
],
[
-0.03449859,
0.00581826,
0.00046445
],
[
0.02586882,
-0.00806613,
0.0004703
],
[
-0.04203233,
0.01853725,
0.00038255
],
[
1.07279198,
0.54518131,
0.25535717
],
[
0.02647312,
-0.01019501,
0.01316738
],
[
-0.02655991,
0.00119502,
-0.00030096
],
[
0.02298269,
-0.01185628,
0.01262405
],
[
-0.02800451,
-0.00146048,
-0.0060685
],
[
-0.05181133,
-0.00620746,
0.00046142
],
[
0.04130964,
0.00541544,
0.00047169
],
[
-0.05205854,
-0.01884231,
0.0004435
],
[
0.35542194,
-0.16545786,
0.00010247
],
[
0.11847444,
0.06655541,
-0.00117862
],
[
-0.01235426,
0.01006471,
-0.00002211
],
[
0.01797804,
0.00767641,
0.0000091
],
[
-0.00135164,
0.01998854,
-0.00006583
],
[
0.04184282,
-0.0373209,
0.00488915
],
[
0.00539575,
0.00757917,
0.00022586
],
[
-0.00489093,
0.01084774,
0.000084
],
[
-0.02454502,
0.03576161,
0.00442078
],
[
-0.27641105,
-0.25383464,
-0.1256859
],
[
-0.00644019,
0.01079051,
0.0000174
],
[
0.00588382,
0.01190453,
-0.00116188
],
[
-0.02198452,
0.07622191,
0.00024407
],
[
-0.00474096,
0.05490032,
-0.00001699
],
[
0.02479788,
0.0142912,
-0.00104651
],
[
-0.02107101,
0.011406,
-0.00002902
],
[
-0.01611504,
-0.05041761,
0.00021924
],
[
-0.01354183,
-0.06127503,
-0.0000796
],
[
0.01614552,
-0.01035439,
-0.00101921
],
[
-0.01682568,
-0.0081211,
-0.00002127
],
[
-0.08799307,
-0.01079154,
0.0057572
],
[
-0.07285573,
-0.08267976,
-0.12131725
],
[
-0.01415635,
-0.00612062,
-0.00003272
],
[
0.00876882,
-0.0095931,
-0.00117755
],
[
0.00783073,
-0.01845043,
-0.00010295
],
[
-0.01835516,
-0.08132748,
0.0037778
],
[
0.0115136,
-0.013554,
0.00024585
],
[
-0.01480942,
-0.01484271,
0.00009174
],
[
0.3471921,
0.13929434,
0.00008966
],
[
0.12138924,
-0.06339406,
-0.00119178
],
[
-0.00935513,
-0.01234004,
-0.00002512
],
[
0.01289582,
-0.00961245,
0.00000924
]
] |
[
[
2.689307773056212e-26,
7.96553732024811e-28,
8.68963609723537e-31
],
[
7.9655398524325465e-28,
5.9418882543227e-25,
1.1316226920384298e-31
],
[
8.6896897654549e-31,
1.1316295862914576e-31,
3.292681156069989e-27
]
] | null | null | null | null | null | null | 2.254861
| 0.140758
| null |
CO_1209364622698307735815812
|
12093646226983077358158128675654313646372120807949448756077990964025541765732985538960052165060883564616448209306817768597327868373254722898941766988824912
|
2185341158563651442502712066249098128344770568300621728675565454539942307808979927328068921643582164482769800753242092608231404840740444870127110144481541
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.395425454472389,
6.878241085887402,
10.028465865
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2683"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5026708284660786468530620
|
5026708284660786468530620232650441054037848999435737777614429947250322420050903182388887223967693357836865177414407207963077594180703382872029288883363980
| 2025-04-16T21:17:32
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.509983
|
[
[
-1.87171941,
0.04918755,
-0.01018166
],
[
0.15498593,
0.04241567,
0.0017648
],
[
0.00893463,
0.02927482,
-0.00030147
],
[
0.01767491,
0.03758085,
0.00177601
],
[
0.12034452,
0.07605521,
-0.01137122
],
[
-0.00409568,
0.07455006,
-0.01238377
],
[
0.00139383,
0.04277195,
0.00177971
],
[
0.00636437,
0.0255582,
-0.00029933
],
[
0.01592011,
0.03400803,
0.0017251
],
[
-0.02239237,
-0.01663336,
-0.01072036
],
[
0.00990771,
0.02735415,
-0.00031776
],
[
-0.00512861,
0.03270725,
0.00007556
],
[
0.00127166,
0.02311669,
0.00001266
],
[
0.00905896,
0.03797899,
0.00006544
],
[
-0.00949707,
0.03843908,
-0.00032023
],
[
0.06409781,
-0.02684413,
-0.00040998
],
[
-0.02391151,
-0.0233512,
0.00072987
],
[
-0.01852159,
-0.02292493,
-0.00030479
],
[
-0.00844736,
-0.03879676,
0.00069739
],
[
-0.02632017,
-0.04689779,
-0.0003437
],
[
0.66804327,
-0.1424818,
0.14943624
],
[
-0.01070008,
-0.0610723,
-0.01250638
],
[
-0.01072519,
-0.02937498,
0.00139822
],
[
-0.00925039,
-0.04579663,
-0.01272469
],
[
0.31582451,
0.09894788,
0.16091153
],
[
0.01410416,
-0.024945,
-0.01262085
],
[
-0.00370333,
-0.03887042,
-0.00016195
],
[
-0.00341068,
-0.02598796,
0.00013275
],
[
0.00488485,
-0.03374527,
-0.00014539
],
[
0.00079467,
-0.03589647,
-0.01246567
],
[
-0.03097025,
-0.07830179,
-0.00043658
],
[
0.02277824,
0.02234569,
-0.00011204
],
[
0.00539686,
0.03686279,
-0.00011359
],
[
0.01442375,
0.03743232,
-0.00036856
],
[
-0.02115389,
0.13886061,
0.00184024
],
[
0.04641612,
0.12064933,
-0.01261636
],
[
0.02320055,
0.03766254,
-0.00035489
],
[
0.00649152,
0.03387102,
-0.00040252
],
[
0.09115134,
0.01753634,
-0.01062263
],
[
-0.99460233,
-0.03023083,
-0.36496497
],
[
-0.00576811,
0.02699114,
-0.0003317
],
[
0.00976746,
0.03339511,
-0.00011715
],
[
-0.0044552,
0.03543153,
-0.00010826
],
[
0.00208994,
0.02349385,
-0.00040177
],
[
0.00475233,
0.04061363,
0.00184926
],
[
0.68336811,
-0.25278256,
-0.01183899
],
[
-0.0104667,
-0.00608524,
0.00122761
],
[
-0.01245915,
-0.03678646,
0.00131109
],
[
-0.01784126,
-0.05775841,
-0.01188927
],
[
0.6296552,
0.12468894,
0.00842531
],
[
0.00933915,
-0.03992513,
0.00937288
],
[
0.0015075,
-0.03793422,
-0.00030937
],
[
-0.0136505,
-0.03375898,
-0.00031161
],
[
-0.00088211,
-0.00356171,
0.00960447
],
[
0.18224251,
-0.04924699,
0.15608145
],
[
-0.00461668,
-0.02488392,
0.00055332
],
[
0.00610979,
-0.03235086,
-0.00006702
],
[
-0.01141589,
-0.03518926,
-0.00005466
],
[
0.00129339,
-0.02675564,
0.00051406
],
[
0.00251587,
-0.04061022,
0.00171616
]
] |
[
[
-1.747009718937555e-25,
1.2473430930733638e-26,
1.995571843427291e-30
],
[
1.2473432515660433e-26,
3.274152906617963e-25,
5.582242153646251e-35
],
[
1.995576514290572e-30,
5.581811746119624e-35,
4.608947354903729e-27
]
] | null | null | null | null | null | null | 1.872393
| 0.13509
| null |
CO_1213762622509198461786033
|
1213762622509198461786033249373363650879271074378965776386991595609356714160162757649145711485735856986220604993866257646208793419646958646467240757704268
|
7607516427762339473471462905252855711936309179049476659493744708838037255008448002924024840889928183895145413020383365990741877109383187573999955213231414
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.110915470428752,
6.417372011519396,
10.075573029
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2589"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1027341940745378787819915
|
10273419407453787878199154642160707829525383065092391970892793548655362814569424606673413742783961370605797080146960900425063634578552288823668065145757608
| 2025-04-17T17:45:49
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.239783
|
[
[
2.37550981,
-0.03046903,
-0.03770312
],
[
0.09264281,
-0.00734132,
0.00113934
],
[
0.04732634,
-0.00548649,
-0.0018336
],
[
0.5488114,
0.16131296,
0.10846024
],
[
0.00662638,
-0.03137576,
-0.01489346
],
[
0.03375025,
-0.01109497,
0.00021012
],
[
0.04628676,
0.00989958,
0.0006413
],
[
0.003927,
-0.00128707,
0.00114082
],
[
0.03048649,
0.00126963,
-0.00044791
],
[
0.02744008,
0.00193354,
-0.00012172
],
[
0.02541841,
-0.00322514,
0.00001423
],
[
0.02918979,
-0.01057512,
-0.0001841
],
[
0.02699961,
0.00155928,
-0.01502697
],
[
0.01503284,
0.00647218,
0.00021055
],
[
0.05742649,
-0.01511345,
0.000635
],
[
0.01115557,
0.0083118,
0.00115839
],
[
-0.91175708,
0.01004451,
-0.01353685
],
[
-0.08886773,
-0.00120826,
0.00030702
],
[
-0.04978799,
0.0128097,
-0.01302787
],
[
-1.52823017,
-0.60177007,
-0.25587275
],
[
-0.01044059,
-0.00219722,
-0.00046856
],
[
-0.03501124,
0.00523876,
-0.00047878
],
[
-0.04673605,
0.00903019,
-0.00046072
],
[
-0.00001343,
-0.02743957,
0.00608774
],
[
-0.03001608,
0.00298789,
0.00009713
],
[
-0.02849846,
0.00558059,
-0.00001818
],
[
-0.02532252,
-0.00009484,
0.00010554
],
[
-0.02869229,
0.00154724,
0.00017342
],
[
-0.0234678,
0.00529442,
-0.00046766
],
[
-0.01587421,
0.00051822,
-0.00047841
],
[
-0.05679609,
-0.00577689,
-0.0005245
],
[
-0.01104988,
0.02503578,
0.00611734
],
[
-0.0771636,
0.56403797,
0.11649273
],
[
-0.11052525,
-0.00289917,
0.00011177
],
[
0.00531313,
0.05207856,
0.00123829
],
[
0.0086035,
0.01516896,
-0.00411151
],
[
-0.00547865,
0.04799489,
0.00006527
],
[
-0.00963217,
0.0327524,
0.00101584
],
[
0.00082663,
0.01851786,
0.00002216
],
[
0.00464277,
0.01187454,
-0.00023254
],
[
-0.00094314,
0.03034948,
0.00120556
],
[
0.00102915,
0.02572287,
0.00002669
],
[
-0.00324815,
0.0161419,
-0.00000884
],
[
-0.0070218,
0.03316241,
-0.00008243
],
[
-0.02285493,
0.02404676,
-0.00357877
],
[
0.00479598,
-0.00338601,
-0.00024617
],
[
-0.0166494,
0.04575325,
-0.00008872
],
[
0.01555364,
0.01953353,
0.00011922
],
[
0.04077086,
0.09113314,
-0.0048295
],
[
0.00206434,
0.00095656,
-0.00023305
],
[
-0.0023917,
-0.04827225,
-0.00008134
],
[
0.00807014,
-0.02884429,
0.00007231
],
[
-0.00147862,
-0.0431801,
0.00118482
],
[
0.00171754,
-0.03191714,
0.00002433
],
[
0.00548056,
-0.01992682,
-0.00000847
],
[
0.00409189,
-0.01103844,
-0.00009688
],
[
0.00811489,
-0.0314157,
-0.00002289
],
[
0.00137503,
-0.02782981,
0.00103415
],
[
-0.00161376,
-0.01531804,
0.00003114
],
[
0.00208224,
-0.03247054,
-0.00025206
],
[
-0.32196706,
-0.17018891,
0.12181584
],
[
-0.09990378,
0.00627821,
0.00006829
],
[
0.00483208,
-0.04860492,
0.00122046
],
[
0.07403921,
-0.03460223,
-0.00282874
]
] |
[
[
3.6023582175319853e-25,
-4.2811777845009495e-28,
2.478344070676935e-30
],
[
-4.281179458393093e-28,
2.082722982283529e-26,
1.5228758746344912e-31
],
[
2.478344070676935e-30,
1.5228842781764876e-31,
3.293455385684127e-27
]
] | null | null | null | null | null | null | 2.376004
| 0.134987
| null |
CO_7446880516320647079981362
|
7446880516320647079981362711576161409275813299145599818194223578574711503085205061890195462949755793607691270045131266262830762962064245215688453876284850
|
4907327371128851650902465851426695260910609177617852692767056416466931797567988300870388149610784521691657027687681384048467557920293411995106174948450569
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0063102243519557,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.764480872697586,
0.014769654112598,
10.071534135000002
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2007"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1027472255309255567934035
|
10274722553092555679340357404577923337640674098850157372445824240484590277958703094878686425494634049542543792834217472432536861120740417615664857523690192
| 2025-04-16T16:33:14
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.330446
|
[
[
-0.10141674,
-0.00027486,
-1.7548343
],
[
0.0146077,
-0.0199242,
-0.01846784
],
[
-0.01119373,
-0.02077195,
-0.01701858
],
[
0.01230438,
0.02147006,
-0.01751041
],
[
-0.00995046,
0.02107573,
-0.01792689
],
[
-0.00022138,
-0.00004251,
-0.00153826
],
[
0.02524782,
-0.00182584,
-0.01820753
],
[
-0.00023069,
-0.00004453,
-0.00163229
],
[
-0.02275432,
-0.00028448,
-0.01717137
],
[
0.00231995,
-0.00005144,
-0.00152968
],
[
0.00129744,
0.0028897,
-0.00490117
],
[
-0.00293585,
0.00278002,
-0.00695886
],
[
-0.0038623,
0.00063657,
-0.00508514
],
[
0.0032071,
0.00005336,
-0.00672094
],
[
-0.00079001,
-0.00004519,
0.00043163
],
[
-0.00180716,
-0.00305725,
-0.00411111
],
[
-0.00080049,
-0.00004328,
0.00051768
],
[
0.00107063,
-0.00356278,
-0.00780618
],
[
-0.00022357,
-0.00004151,
-0.00042897
],
[
-0.00282698,
-0.00174503,
0.00080401
],
[
0.00186687,
-0.00117219,
0.00091031
],
[
0.00221903,
-0.00148308,
0.00084871
],
[
-0.00258429,
-0.00125321,
0.00086477
],
[
-0.00016807,
-0.00004443,
-0.00008816
],
[
-0.00012932,
0.00315656,
0.00079556
],
[
-0.00017325,
-0.00004151,
-0.00022714
],
[
-0.00023635,
0.00224002,
0.00091793
],
[
-0.0269966,
0.01517635,
0.21312688
],
[
0.00080526,
0.00735873,
0.00587566
],
[
0.0282806,
0.01665636,
0.14071839
],
[
-0.00064076,
-0.03197094,
0.17725121
],
[
-0.00190347,
-0.0016747,
-0.00098058
],
[
0.00209423,
-0.00054294,
-0.00118723
],
[
-0.00662455,
-0.00424478,
0.00590015
],
[
0.00605336,
-0.00298493,
0.00581599
],
[
0.0010754,
0.0023577,
-0.00108157
],
[
-0.05573964,
0.03161304,
-0.06118094
],
[
0.00075984,
0.00027081,
-0.00162988
],
[
0.05863564,
0.03457552,
-0.03491226
],
[
-0.00111523,
-0.06588671,
-0.04817943
],
[
-0.00015524,
-0.00065996,
-0.00166717
],
[
0.00044731,
0.0004038,
-0.00026653
],
[
-0.00048687,
-0.00068599,
-0.00283742
],
[
-0.00010702,
0.00053424,
-0.00040076
],
[
0.00106745,
0.0003839,
-0.0009757
],
[
-0.00020708,
0.00029329,
-0.0012584
],
[
0.00039027,
-0.00013707,
0.00057113
],
[
0.00041823,
0.00015211,
-0.0010142
],
[
0.00022787,
-0.00031854,
-0.00113688
],
[
0.00008297,
0.00019006,
0.00036205
],
[
0.00017672,
-0.00016097,
0.00012765
],
[
0.00052734,
0.00012181,
0.00068724
],
[
0.00021518,
0.00014376,
0.00045459
],
[
-0.00017416,
0.00009733,
0.00024504
],
[
-0.07184287,
0.04224402,
0.05461706
],
[
0.00088335,
0.00023601,
0.00191466
],
[
0.06138888,
0.03472466,
0.05423809
],
[
0.00128491,
-0.07689966,
0.05443256
],
[
-0.0001742,
0.00014053,
0.0011845
],
[
0.00041665,
-0.00040546,
0.00135464
],
[
0.00042948,
-0.00022264,
0.00183274
],
[
0.00075855,
0.00011168,
0.00200363
],
[
-0.00035149,
0.00038337,
0.00126983
],
[
-0.17402569,
0.04004865,
-0.15787332
],
[
-0.00671872,
0.00553795,
-0.00448006
],
[
-0.15391992,
-0.02922733,
-0.11057261
],
[
-0.10409945,
-0.01991322,
-0.13700487
],
[
0.00247879,
0.00017083,
-0.00021277
],
[
0.00516334,
-0.0015779,
0.00303731
],
[
-0.01080406,
-0.0022947,
-0.00868754
],
[
-0.00130866,
-0.00305994,
-0.00025392
],
[
0.00230394,
0.00168763,
0.0013973
],
[
0.00001947,
0.00006243,
0.00070816
],
[
-0.00001188,
-0.00004562,
-0.00046503
],
[
0.00043569,
0.00025817,
0.00122515
],
[
0.00005809,
-0.00019678,
0.00096143
],
[
0.00015684,
-0.0002292,
-0.00007048
],
[
0.00036467,
0.00019524,
-0.00021488
],
[
0.00005117,
0.00007237,
-0.00028567
],
[
-0.00010115,
0.00008747,
-0.00064089
],
[
0.00062838,
0.00015817,
-0.00014683
],
[
0.65296141,
0.00919048,
1.61526556
],
[
-0.04084348,
-0.00641982,
0.00673861
],
[
-0.06380583,
-0.02865551,
0.02279902
],
[
0.00908472,
0.05838299,
0.02755036
],
[
-0.01047823,
-0.02231285,
0.00186241
],
[
-0.00154796,
-0.00006658,
0.00093982
],
[
0.0191983,
0.01842559,
0.01949814
],
[
-0.00153381,
-0.00002416,
0.00104742
],
[
-0.02159621,
-0.01951339,
0.00987704
],
[
-0.00078947,
-0.00004338,
0.00040659
],
[
-0.00180988,
-0.00092559,
-0.00095472
],
[
0.00227757,
-0.00162663,
-0.00067796
],
[
0.00171969,
-0.00109818,
-0.0008862
],
[
-0.00245388,
-0.00127877,
-0.00075322
],
[
-0.00018045,
-0.00004464,
0.00014728
],
[
-0.00024364,
0.00161506,
-0.00101973
],
[
-0.00009152,
-0.00003971,
0.00026431
],
[
-0.00034035,
0.00309697,
-0.00060993
],
[
-0.00083785,
-0.00004134,
0.00148108
],
[
0.00261326,
0.00362704,
0.00823609
],
[
-0.00213111,
0.00279498,
0.00592575
],
[
-0.00429175,
0.00042148,
0.0071049
],
[
0.00370899,
0.00035247,
0.00706198
],
[
-0.00009864,
-0.0000414,
-0.00050658
],
[
-0.00198683,
-0.00440388,
0.00825241
],
[
-0.00018586,
-0.00004094,
-0.0005707
],
[
0.00127572,
-0.00303107,
0.00589928
]
] |
[
[
3.2063078474154134e-26,
-1.1418390036575488e-27,
5.936762011760856e-27
],
[
-1.1418377159566995e-27,
3.644835697473861e-26,
6.822036488832286e-31
],
[
5.936763944092684e-27,
6.822059325272951e-31,
-4.88361998714174e-26
]
] | null | null | null | null | null | null | 1.757762
| 0.054341
| null |
CO_2168017042746659373734266
|
216801704274665937373426694468129498862505811033718456711648203795496662094571971943850960184546815372569545562536576890464447314372437492602702168529671
|
548126768103192516608904185717838873745653426527371524161917406479991546138117880643577538092354815121432007454241272359116197854901715674930089580140284
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3834423925235213
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.015452466820573205,
1.4508151258672168,
3.894029095264245
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1247"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1073664109215411088997634
|
10736641092154110889976344718681749733185755655976583401533672301489855268762509938409356691448859631573520859858448435068819289904082387872547561768904018
| 2025-04-16T21:23:51
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.227962
|
[
[
-2.26185982,
0.0018574,
-4.8e-7
],
[
-0.00268086,
-0.01415321,
-3.9e-7
],
[
-0.14585272,
0.35918056,
-3.9e-7
],
[
-0.07817131,
0.0012014,
-3.9e-7
],
[
0.0120526,
0.01418227,
-5.2e-7
],
[
0.08155934,
0.01003006,
-5.2e-7
],
[
0.02424406,
0.10643779,
-5.2e-7
],
[
0.01350048,
0.01170568,
-5.2e-7
],
[
0.00740006,
0.00201493,
-5.2e-7
],
[
0.00714122,
0.02091091,
-5.2e-7
],
[
0.01146095,
-0.01323334,
-5.2e-7
],
[
0.00732578,
0.00044687,
-5.2e-7
],
[
0.01745095,
-0.00915449,
-5.2e-7
],
[
0.03011505,
-0.03574895,
-5.2e-7
],
[
-0.02592349,
0.03488365,
-5.2e-7
],
[
0.03156239,
-0.00512651,
-5.2e-7
],
[
1.04830781,
-0.00667304,
4.2e-7
],
[
0.21549036,
0.3494803,
4.2e-7
],
[
-0.06961293,
-0.01474636,
4.2e-7
],
[
0.39962082,
0.00081161,
4.2e-7
],
[
-0.01220896,
0.01063761,
5.2e-7
],
[
-0.08668669,
0.12617274,
5.2e-7
],
[
-0.01722504,
-0.03036141,
5.2e-7
],
[
-0.01727396,
0.02338993,
5.2e-7
],
[
-0.00981268,
-0.00020954,
5.2e-7
],
[
-0.00377724,
-0.014322,
5.2e-7
],
[
-0.0115434,
0.01283931,
5.2e-7
],
[
-0.0081996,
-0.0058822,
5.2e-7
],
[
-0.01988957,
-0.01234158,
5.2e-7
],
[
-0.02665032,
0.00358921,
5.2e-7
],
[
0.02572341,
-0.00308467,
5.2e-7
],
[
-0.03434372,
-0.0265366,
5.2e-7
],
[
0.34791767,
-0.15450235,
-5.2e-7
],
[
0.11680213,
0.07358674,
-5.2e-7
],
[
-0.00152189,
-2.27342883,
-4.8e-7
],
[
0.02291587,
-0.00334006,
-5.2e-7
],
[
-0.00196952,
-0.00846117,
-5.2e-7
],
[
-0.01352812,
0.01747299,
-5.2e-7
],
[
0.00395906,
-0.05845572,
-3.9e-7
],
[
0.02010017,
0.0329238,
-5.2e-7
],
[
0.0065655,
0.00100772,
-5.2e-7
],
[
0.01118722,
-0.03260865,
-5.2e-7
],
[
-0.00264661,
0.0390357,
-3.9e-7
],
[
-0.00588747,
-0.01007274,
-5.2e-7
],
[
-0.0168863,
0.06334204,
-5.2e-7
],
[
-0.01666341,
0.08379559,
-5.2e-7
],
[
0.02410506,
-0.06366288,
-3.9e-7
],
[
-0.00864127,
0.02354889,
-5.2e-7
],
[
-0.02467465,
-0.06258281,
5.2e-7
],
[
-0.01537489,
-0.06754605,
5.2e-7
],
[
0.0218436,
1.05801077,
4.2e-7
],
[
-0.01765507,
0.0015875,
5.2e-7
],
[
-0.0013924,
0.00708482,
5.2e-7
],
[
-0.01177487,
-0.01843591,
5.2e-7
],
[
-0.00362374,
0.0571537,
4.2e-7
],
[
0.0082902,
-0.02977499,
5.2e-7
],
[
-0.00232168,
0.00069495,
5.2e-7
],
[
0.0110439,
0.03411439,
5.2e-7
],
[
-0.00525229,
-0.03930554,
4.2e-7
],
[
-0.0128532,
0.00902693,
5.2e-7
],
[
0.34689065,
0.153443,
5.2e-7
],
[
0.09215158,
-0.09223877,
5.2e-7
],
[
-0.01120286,
0.38637959,
4.2e-7
],
[
0.03885463,
-0.02599101,
5.2e-7
]
] |
[
[
1.6699273286966818e-25,
-3.3781487143223727e-29,
5.5272545471209647e-45
],
[
-3.3781487143223727e-29,
1.6766083927169286e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.145396891443021e-27
]
] | null | null | null | null | null | null | 2.273429
| 0.174167
| null |
CO_6349105727610706221670888
|
6349105727610706221670888941934161042738245399209272364530363450699490555229150330643233071145221179315361436703614963708380853988666686954200333380253630
|
8241755903522507084900316615752083838680851643655217534495499039712912842360506424073957038582855313339403408408997257683643251840095181916507823169536202
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0663102984780708,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__622"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1074200837731949355091135
|
10742008377319493550911353548811576155234506791536867343455558260806959687289053583890985491338810733779159933333204289551822932510939403786294501700203359
| 2025-04-16T16:07:30
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342376
|
[
[
-1.32105601,
0.03672117,
0.02589927
],
[
0.10432745,
-0.02157447,
-0.01486793
],
[
0.09823055,
0.02143626,
0.015046
],
[
0.00084149,
-0.07883247,
0.02525912
],
[
0.00129279,
0.07983566,
-0.02496773
],
[
0.00342181,
-0.00025295,
0.00004925
],
[
0.00101283,
-0.03636028,
0.01042825
],
[
0.00341753,
-0.00010092,
-0.00013607
],
[
0.00120355,
0.03624189,
-0.00983764
],
[
-0.06775446,
0.04015354,
-0.05422965
],
[
0.06930687,
0.03932584,
-0.05199657
],
[
-0.00030858,
0.00088317,
-0.00407534
],
[
0.00065573,
-0.0001542,
-0.00177961
],
[
0.00073766,
0.00028295,
-0.00155834
],
[
0.00042962,
-0.00008271,
-0.00182652
],
[
0.00086769,
-0.07905411,
-0.05191554
],
[
0.00073923,
-0.0001549,
-0.00149263
],
[
0.00065923,
-0.00149795,
-0.00377319
],
[
0.0288773,
-0.01564321,
-0.05098994
],
[
-0.02734259,
-0.01630224,
-0.05136325
],
[
-0.00028715,
-0.00206279,
-0.00159108
],
[
0.00319282,
0.00117538,
-0.0020124
],
[
0.00088812,
-0.00148529,
-0.00137523
],
[
-0.00181785,
0.00131095,
-0.00189403
],
[
0.00072289,
0.03262581,
-0.05149165
],
[
-0.00103883,
0.00076712,
-0.00149812
],
[
0.00213799,
-0.00062128,
-0.00107993
],
[
0.36736691,
-0.09575525,
-0.06845733
],
[
0.01282669,
-0.00010651,
0.00016463
],
[
0.31542416,
0.06201679,
0.04412164
],
[
0.20568943,
-0.00311103,
-0.00107408
],
[
-0.00748646,
-0.00133625,
-0.00305319
],
[
-0.00760598,
0.00185061,
0.00267738
],
[
0.0121672,
-0.00032168,
-0.00837539
],
[
0.01184177,
0.00063052,
0.00803332
],
[
-0.00476684,
0.00028791,
0.00016686
],
[
0.01003116,
-0.0073953,
-0.00430595
],
[
-0.00386312,
0.00288675,
-0.00773875
],
[
0.01187887,
0.01010302,
-0.00808866
],
[
-0.00419928,
-0.0030959,
-0.00769559
],
[
0.00109351,
-0.0036164,
-0.00791628
],
[
-0.00039391,
0.00055392,
0.00052609
],
[
-0.00476957,
0.00064756,
-0.00792007
],
[
-0.00132949,
-0.00029312,
0.00051175
],
[
0.00396027,
0.00031669,
-0.00775703
],
[
-0.00061808,
0.00023692,
-0.30555949
],
[
0.0012099,
-0.0003207,
0.00123668
],
[
-0.0019661,
-0.0005148,
0.00173944
],
[
-0.00064556,
0.00137662,
0.00122236
],
[
-0.00032021,
0.00179491,
0.00136859
],
[
-0.00067778,
-0.00038176,
0.00106912
],
[
0.0008624,
-0.00095195,
0.00156587
],
[
-0.00012754,
0.00001872,
0.00087407
],
[
-0.0023834,
-0.00095366,
0.00123338
],
[
-0.00169478,
0.00185908,
-0.02756887
],
[
-0.00196488,
0.0003977,
-0.00049035
],
[
-0.00097232,
-0.00099004,
0.02698417
],
[
0.00111588,
-0.00025789,
-0.00017555
],
[
-0.00030728,
0.00068272,
-0.00197368
],
[
-0.00041979,
-0.00102979,
0.00126825
],
[
-0.00002099,
0.00132094,
-0.00291703
],
[
0.000419,
-0.00117673,
0.00250061
],
[
-0.00184778,
0.00013874,
-0.0005701
],
[
-0.00144195,
0.00132412,
0.069198
],
[
0.00060049,
-0.00132731,
-0.00068278
],
[
-0.00384503,
-0.00324849,
-0.06832886
],
[
0.00131954,
0.00247057,
-0.00119066
],
[
-0.00052039,
0.00374943,
-0.00041747
],
[
-0.00040988,
-0.00104236,
-0.00009525
],
[
0.00272103,
-0.00001096,
-0.00056894
],
[
0.00044358,
-0.00114653,
-0.00010654
],
[
-0.00461355,
-0.0011614,
-0.00060838
],
[
-0.00034572,
-0.00010608,
1.24374168
],
[
-0.01656656,
-0.0203229,
0.01859639
],
[
0.01528102,
-0.02018352,
0.01884256
],
[
0.02485406,
-0.00331721,
0.01860876
],
[
-0.02586232,
-0.00366573,
0.01881486
],
[
-0.00042019,
0.00038545,
0.0025
],
[
0.00893145,
0.02379704,
0.01882421
],
[
-0.00088788,
0.00001782,
0.00251746
],
[
-0.00963006,
0.02376183,
0.01858897
],
[
0.20247474,
-0.0005335,
-0.00125966
],
[
-0.00279355,
-0.0007176,
-0.00025578
],
[
-0.00353661,
0.00035509,
0.00086259
],
[
-0.00187299,
0.00008752,
-0.00023099
],
[
-0.00220877,
0.00004775,
-0.00090811
],
[
0.00027531,
0.00015241,
-0.00071747
],
[
-0.00219323,
0.00090382,
-0.00003548
],
[
0.00045023,
0.00003852,
-0.00051749
],
[
-0.00206563,
-0.00157445,
0.00043268
],
[
-0.05826244,
0.03392381,
-0.22043455
],
[
0.05992524,
0.03449731,
-0.22050501
],
[
0.00109762,
0.009256,
-0.0076116
],
[
-0.00802767,
-0.00475136,
-0.00773592
],
[
0.00051466,
0.00341152,
-0.00030504
],
[
0.00902583,
-0.00496947,
-0.00772249
],
[
0.00049788,
-0.06888447,
-0.22053214
],
[
0.00368443,
-0.00187796,
-0.00032286
],
[
-0.00267388,
-0.00098735,
-0.00019921
],
[
-0.00478257,
-0.00024026,
0.00498611
],
[
0.00150895,
-0.00019583,
0.007032
],
[
0.00173718,
0.0001887,
-0.00214413
],
[
0.0006756,
-0.00070705,
0.00127486
],
[
0.00079978,
0.00069392,
-0.00203149
],
[
0.00190198,
-0.00013874,
-0.00018487
],
[
0.00078684,
-0.00027485,
0.00863054
],
[
0.00190074,
-0.00013654,
-0.00049673
],
[
0.00068899,
0.00036793,
-0.00385813
]
] |
[
[
-1.2988790599277059e-27,
1.819142071135925e-26,
2.9533436901362466e-26
],
[
1.819141255825661e-26,
-1.3578406116255808e-28,
-4.373049303208613e-29
],
[
2.9533453794587403e-26,
-4.373034672422514e-29,
-1.2611180814525973e-28
]
] | null | null | null | null | null | null | 1.32182
| 0.058517
| null |
CO_6715554213005607982875804
|
6715554213005607982875804409536079123519496758768754997687479720771011244183521740474924910004519379429006716144874994916333697031266196942310913722258040
|
6177151598925793949339793846431313205785186502487903026241740605584582633780057760742243224443048468343794662493873325408940452381688587143973012834110112
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.596628899541429
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__530"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5033399091644291795432544
|
5033399091644291795432544366356122291465680308847504975089753963705564322380587415123234356301535902517971605752990561243834436092188220795266348732349781
| 2025-04-16T16:08:56
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.259259
|
[
[
0.0990628,
-1.1730562,
-7.4e-7
],
[
0.00539645,
0.02013875,
-5.2e-7
],
[
0.01057741,
0.00249664,
-6.3e-7
],
[
0.01527091,
0.02030578,
-5.2e-7
],
[
0.01057741,
-0.00249664,
-4.1e-7
],
[
0.01527091,
-0.02030578,
-5.2e-7
],
[
0.0990628,
1.1730562,
-1.1e-7
],
[
0.00539645,
-0.02013875,
-5.2e-7
],
[
0.00632193,
-0.00322425,
-4.1e-7
],
[
0.03955602,
-0.00141852,
-5.2e-7
],
[
0.03242936,
0.01149478,
-6.3e-7
],
[
0.02853817,
-0.00160167,
-5.2e-7
],
[
0.03242936,
-0.01149478,
-4.1e-7
],
[
0.02853817,
0.00160167,
-5.2e-7
],
[
0.00632192,
0.00322425,
-6.3e-7
],
[
0.03955602,
0.00141853,
-5.2e-7
],
[
-0.04739041,
0.32122058,
5e-7
],
[
0.00288187,
0.01672338,
5e-7
],
[
-0.01378211,
-0.01866554,
5e-7
],
[
-0.01259502,
-0.04101554,
5e-7
],
[
-0.01378212,
0.01866554,
4.9e-7
],
[
-0.01259502,
0.04101554,
4.9e-7
],
[
-0.04739041,
-0.32122058,
5e-7
],
[
0.00288187,
-0.01672338,
5e-7
],
[
-0.00580074,
-0.01630338,
5.2e-7
],
[
-0.04736383,
0.02429366,
5.2e-7
],
[
-0.02923212,
-0.00518934,
5.2e-7
],
[
-0.02961572,
0.00359029,
5.2e-7
],
[
-0.02923212,
0.00518934,
5.2e-7
],
[
-0.02961572,
-0.00359029,
5.2e-7
],
[
-0.00580074,
0.01630338,
5.2e-7
],
[
-0.04736383,
-0.02429366,
5.2e-7
],
[
-0.26689104,
0.41215425,
-5.2e-7
],
[
0.06952805,
-0.00058662,
-5.2e-7
],
[
-0.06641597,
-0.09862412,
-5.2e-7
],
[
0.01726385,
0.02818595,
-5.2e-7
],
[
0.01015572,
0.0324606,
-5.2e-7
],
[
-0.0149369,
0.00380381,
-5.2e-7
],
[
0.20381332,
-0.32659713,
-5.2e-7
],
[
-0.05339861,
0.04024272,
-5.2e-7
],
[
0.00145412,
0.01213502,
-5.2e-7
],
[
0.00007891,
0.04405694,
-5.2e-7
],
[
-0.00417683,
0.00740788,
-5.2e-7
],
[
0.00326351,
0.04222516,
-5.2e-7
],
[
0.0566287,
0.13996017,
-5.2e-7
],
[
-0.00593296,
0.013424,
-5.2e-7
],
[
0.01080577,
0.02972368,
-5.2e-7
],
[
-0.01549459,
0.00367422,
-5.2e-7
],
[
-0.06641597,
0.09862412,
5.2e-7
],
[
0.01726385,
-0.02818596,
5.2e-7
],
[
-0.26689104,
-0.41215425,
5.2e-7
],
[
0.06952805,
0.00058662,
5.2e-7
],
[
0.01080577,
-0.02972368,
5.2e-7
],
[
-0.0154946,
-0.00367422,
5.2e-7
],
[
0.0566287,
-0.13996017,
5.2e-7
],
[
-0.00593296,
-0.013424,
5.2e-7
],
[
-0.00417683,
-0.00740788,
5.2e-7
],
[
0.00326351,
-0.04222516,
5.2e-7
],
[
0.00145412,
-0.01213502,
5.2e-7
],
[
0.00007891,
-0.04405694,
5.2e-7
],
[
0.20381332,
0.32659713,
5.2e-7
],
[
-0.05339861,
-0.04024272,
5.2e-7
],
[
0.01015572,
-0.0324606,
5.2e-7
],
[
-0.0149369,
-0.00380381,
5.2e-7
]
] |
[
[
1.6582103305886353e-25,
-9.47745978587271e-49,
6.50058966713009e-45
],
[
-9.47745978587271e-49,
1.8261488406373967e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.1440616422950338e-27
]
] | null | null | null | null | null | null | 1.177232
| 0.106749
| null |
CO_4622417694231107578636938
|
462241769423110757863693816371460044020761513289748603054249197093252969265672083357279049719901059353496170377234674781286614327235327399525937708162095
|
8974502877440492548426816940713738734598238650840883418690048997855626278006507417660227013567316575389810560502566041222831600982895337230926512743097185
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.4165053329369424,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__476"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5043769947577358152191444
|
5043769947577358152191444117793684338962564832903236847074960901057170280672201883890287799346668655795273350951108858173082027722017403078249763327556795
| 2025-04-16T18:52:09
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.244756
|
[
[
2.20650325,
-0.00423901,
-0.0021064
],
[
0.54913274,
0.16075904,
0.10796789
],
[
0.20980492,
-0.02210684,
-0.03409799
],
[
0.09306884,
-0.00181967,
0.00094427
],
[
0.01550686,
-0.00664663,
0.00066428
],
[
0.00799284,
-0.01052297,
0.00110027
],
[
0.03661842,
-0.00931943,
-0.01506414
],
[
0.02914119,
0.00370645,
0.00018447
],
[
0.03014369,
0.00067965,
0.00001357
],
[
0.03023316,
-0.00539979,
-0.00018024
],
[
0.0250576,
0.00231018,
-0.00044367
],
[
0.02591966,
0.00168021,
-0.00012723
],
[
0.02127736,
0.00667966,
0.00065924
],
[
0.00833975,
0.02248641,
0.00112684
],
[
0.06252424,
-0.01474742,
-0.01519188
],
[
0.01809743,
-0.00305225,
0.00018785
],
[
-0.91382467,
0.00861148,
-0.01247454
],
[
-1.1825253,
-0.61053372,
-0.25808008
],
[
-0.04833912,
0.00885407,
-0.01264849
],
[
-0.4281562,
-0.00121191,
0.00030607
],
[
-0.01420108,
-0.00929794,
-0.00044601
],
[
-0.00779483,
-0.01155739,
0.00607966
],
[
-0.04284846,
0.01167291,
-0.00041487
],
[
-0.02605332,
-0.01620389,
-0.00048314
],
[
-0.02906596,
-0.00108522,
0.00009811
],
[
-0.03153212,
0.00134864,
0.00014233
],
[
-0.02579345,
-0.00146535,
0.00010083
],
[
-0.02495822,
0.00021797,
-0.00001859
],
[
-0.01996527,
0.00758249,
-0.00050468
],
[
-0.01154789,
0.00314162,
0.00610693
],
[
-0.06000146,
-0.01344088,
-0.00041573
],
[
-0.01526756,
0.01685566,
-0.00048237
],
[
-0.398387,
0.26439506,
0.00135152
],
[
-0.08679988,
-0.03735439,
-0.00434464
],
[
0.33349442,
0.34887433,
0.11593189
],
[
-0.0095255,
0.05150295,
0.00011766
],
[
0.00469645,
0.03186245,
0.00002233
],
[
0.00111294,
0.02866459,
-0.00024411
],
[
-0.00388486,
0.03365838,
0.00010237
],
[
-0.00098851,
0.01396145,
0.00103536
],
[
-0.00255529,
0.02897108,
-0.0000097
],
[
-0.00249006,
0.04184509,
-0.0000796
],
[
0.0036028,
0.01732335,
0.00123374
],
[
0.00169746,
0.01653443,
0.00002622
],
[
0.02238717,
-0.00698279,
-0.00010098
],
[
0.01310358,
-0.03272789,
0.00012228
],
[
-0.0563037,
0.07630601,
-0.0038548
],
[
0.0121087,
0.05081277,
-0.00026091
],
[
0.02701492,
0.00614136,
-0.00009564
],
[
-0.00024371,
0.01836954,
0.00008277
],
[
0.0057978,
0.03846103,
-0.00506591
],
[
0.0055032,
-0.04734014,
-0.00024406
],
[
-0.00309754,
-0.03034582,
-0.00000874
],
[
0.00247597,
-0.0258353,
-0.0000921
],
[
0.00186908,
-0.03139295,
0.00121775
],
[
-0.00187284,
-0.01516779,
0.0000245
],
[
0.00152404,
-0.03086606,
0.00002938
],
[
-0.00540816,
-0.04414306,
-0.00026204
],
[
-0.00045298,
-0.01589861,
0.00002778
],
[
0.00373402,
-0.01578333,
0.0010509
],
[
-0.40025307,
-0.26275561,
0.00134132
],
[
-0.02605216,
0.02375804,
-0.00307133
],
[
0.07617945,
0.04611263,
0.12143282
],
[
-0.00547378,
-0.05489694,
0.00008143
]
] |
[
[
3.6307866075481957e-25,
-1.5905780786330427e-27,
1.1468913290117603e-30
],
[
-1.5905780786330427e-27,
2.096123726473531e-26,
1.590068770100715e-31
],
[
1.1468881002722354e-30,
1.590068770100715e-31,
3.2948978505053404e-27
]
] | null | null | null | null | null | null | 2.206508
| 0.142654
| null |
CO_1160585623681707223751585
|
11605856236817072237515851928607850269830612108301135101916452374962827907397191874335403353284978517534049466773164373485325962785106032109689026302335104
|
12951049877452150927978716307034900030685103889687264922844867972936391471813764856744168999979969666388380995928596679582189488059258434730933336395855226
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0063102243519557,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.871470132697585,
0.014769654112598,
10.071534135000002
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1394"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5042131119899927736186599
|
5042131119899927736186599088514000400477167858319929329246347721141444102548782316174754034596026815447632443875849251965705001875520339240605330549621130
| 2025-04-16T20:09:39
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.343078
|
[
[
0.00007983,
0.01014576,
1.25177303
],
[
-0.07459191,
0.05439752,
0.23886874
],
[
0.07474646,
0.05439936,
0.23887067
],
[
-0.00121447,
-0.02867912,
0.02626516
],
[
0.00136468,
-0.02867958,
0.02626514
],
[
0.00007504,
0.00363676,
0.00304143
],
[
-0.02854393,
0.00147389,
0.01890352
],
[
0.00007545,
-0.06793968,
0.22309649
],
[
0.02869422,
0.00147411,
0.01890359
],
[
0.00007497,
-0.00041161,
0.00101784
],
[
-0.00080175,
-0.00005216,
-0.00168895
],
[
0.00095146,
-0.0000521,
-0.00168891
],
[
0.00019673,
0.00003545,
0.00008791
],
[
-0.00004708,
0.0000354,
0.00008789
],
[
0.00007483,
-0.00021433,
0.00053754
],
[
0.00035267,
0.00049259,
-0.00010581
],
[
0.00007478,
-0.00068064,
-0.00118422
],
[
-0.00020288,
0.00049254,
-0.00010579
],
[
0.00007486,
0.00014009,
0.00052828
],
[
0.00258919,
0.0011912,
-0.00558583
],
[
-0.00243947,
0.00119119,
-0.00558591
],
[
-0.00208078,
0.00111828,
-0.00046619
],
[
0.00223051,
0.00111822,
-0.00046615
],
[
0.0000748,
0.00014329,
0.00040967
],
[
-0.00016061,
-0.00276462,
-0.00014634
],
[
0.00007481,
0.00029651,
-0.00489488
],
[
0.00031035,
-0.00276454,
-0.00014642
],
[
0.07459305,
-0.05439688,
-0.23886839
],
[
-0.00007976,
-0.0101472,
-1.25177525
],
[
-0.07474766,
-0.05439867,
-0.23887043
],
[
-0.00007545,
0.06794142,
-0.22309694
],
[
0.02854367,
-0.00147368,
-0.01890361
],
[
-0.02869404,
-0.00147395,
-0.01890371
],
[
-0.0013631,
0.02867875,
-0.02626536
],
[
0.00121289,
0.02867828,
-0.02626533
],
[
-0.00007497,
-0.00363822,
-0.00304095
],
[
-0.0025879,
-0.0011904,
0.00558635
],
[
-0.00007488,
-0.00014036,
-0.00052834
],
[
0.00243815,
-0.0011904,
0.00558631
],
[
-0.00007483,
-0.00029481,
0.00489471
],
[
0.00016048,
0.00276469,
0.00014623
],
[
-0.00031012,
0.00276472,
0.00014623
],
[
-0.00222895,
-0.00111905,
0.00046598
],
[
0.00207923,
-0.00111906,
0.00046596
],
[
-0.0000749,
-0.00014482,
-0.00040916
],
[
0.00080309,
0.00005294,
0.00168937
],
[
-0.00007489,
0.00041146,
-0.00101796
],
[
-0.00095283,
0.00005286,
0.00168939
],
[
-0.00007488,
0.00068247,
0.00118398
],
[
-0.00035283,
-0.00049244,
0.00010575
],
[
0.00020317,
-0.00049248,
0.00010569
],
[
0.00004854,
-0.00003628,
-0.00008814
],
[
-0.00019822,
-0.00003623,
-0.00008816
],
[
-0.00007486,
0.00021297,
-0.00053713
],
[
0.06817099,
-0.04056447,
-0.05545201
],
[
-0.00007525,
-0.00006359,
0.30311301
],
[
-0.06832118,
-0.04056473,
-0.05545233
],
[
-0.00007487,
0.08043219,
-0.05549433
],
[
-0.00022875,
0.00149834,
-0.00274086
],
[
0.00007897,
0.00149836,
-0.0027408
],
[
-0.00095911,
-0.00090147,
-0.00308357
],
[
0.00080919,
-0.00090138,
-0.00308355
],
[
-0.00007485,
-0.00020093,
-0.00272578
],
[
-0.0251603,
0.01847051,
-0.04333076
],
[
-0.00007507,
0.0027419,
0.00289425
],
[
0.02501038,
0.01847053,
-0.04333112
],
[
-0.00007509,
-0.03117319,
-0.05146297
],
[
-0.00293239,
-0.0038767,
0.00621482
],
[
0.0027826,
-0.00387662,
0.00621486
],
[
0.00101674,
-0.00103116,
0.00583001
],
[
-0.00116653,
-0.0010311,
0.00582998
],
[
-0.00007494,
0.00163655,
-0.0018846
],
[
-0.00043299,
0.00009464,
-0.00017968
],
[
-0.00007482,
-0.0002122,
0.0002457
],
[
0.00028327,
0.00009462,
-0.00017968
],
[
-0.00007487,
-0.00024115,
0.00042226
],
[
0.00016433,
0.00030994,
-0.00049435
],
[
-0.00031398,
0.00030989,
-0.00049434
],
[
0.00001392,
0.00011368,
-0.00034817
],
[
-0.00016359,
0.00011375,
-0.00034824
],
[
-0.00007482,
-0.00021408,
0.00010911
],
[
0.00007521,
0.00006322,
-0.30311264
],
[
-0.0681696,
0.0405653,
0.05545175
],
[
0.06831989,
0.04056552,
0.05545203
],
[
-0.00081077,
0.00090058,
0.0030839
],
[
0.00096064,
0.00090057,
0.00308384
],
[
0.00007493,
0.0001994,
0.00272545
],
[
0.00022857,
-0.00149822,
0.00274099
],
[
0.00007485,
-0.08043043,
0.05549461
],
[
-0.00007872,
-0.00149825,
0.00274103
],
[
0.0000749,
0.00021197,
-0.00024551
],
[
0.00043424,
-0.00009387,
0.00017927
],
[
-0.00028458,
-0.00009379,
0.00017925
],
[
0.00016207,
-0.0001145,
0.00034851
],
[
-0.00001241,
-0.00011453,
0.00034845
],
[
0.00007484,
0.00021259,
-0.00010946
],
[
-0.00016447,
-0.00030979,
0.00049454
],
[
0.00007482,
0.00024288,
-0.00042201
],
[
0.00031416,
-0.00030975,
0.00049448
],
[
0.00007502,
-0.00274207,
-0.00289398
],
[
0.02516159,
-0.01846966,
0.04333038
],
[
-0.02501169,
-0.0184697,
0.0433308
],
[
0.00116502,
0.00103035,
-0.00582965
],
[
-0.00101523,
0.00103025,
-0.00582971
],
[
0.00007488,
-0.00163803,
0.00188426
],
[
0.00293226,
0.0038767,
-0.00621464
],
[
0.00007502,
0.0311749,
0.0514633
],
[
-0.00278241,
0.00387682,
-0.00621465
]
] |
[
[
-2.4494697737560638e-27,
-2.1600291802917834e-33,
-1.1989556034912915e-40
],
[
-2.1600291802917834e-33,
-2.6012926700602245e-27,
4.221768760836325e-34
],
[
-1.1989556034912915e-40,
4.221934600045985e-34,
-7.046124224879584e-27
]
] | null | null | null | null | null | null | 1.251816
| 0.055573
| null |
CO_8551535063684619612060428
|
8551535063684619612060428557443786117957540928358522724672349124935091507359765025096308307504488963522620466837230842983646222869814455063000332265832931
|
2735111319136500537278247216577639214592301441445461733192383580033933109195242662765392829778047992734674318055050032887155714685856708263256333111378932
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3234423745414285
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.858681933637328
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__824"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5064986686008175869489100
|
5064986686008175869489100861691048924517105847371770661758333469354941019324440818812717144759056824626863209224828117083809130010656180969793579493042317
| 2025-04-16T22:04:30
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341471
|
[
[
-1.32139437,
0.03946156,
0.02639014
],
[
0.10459915,
-0.01881139,
-0.01435967
],
[
0.09820993,
0.02118352,
0.01511365
],
[
0.00329287,
-0.080064,
0.02593791
],
[
0.00126838,
0.07957365,
-0.02503334
],
[
0.00092904,
-0.00147591,
0.00071605
],
[
0.00098954,
-0.03664492,
0.01046039
],
[
0.00546847,
-0.00124858,
0.00067853
],
[
-0.00089409,
0.03509796,
-0.00902552
],
[
-0.02271896,
-0.00249074,
-0.0188895
],
[
0.02430604,
-0.00334733,
-0.01664466
],
[
-0.000308,
0.0007856,
-0.00492298
],
[
-0.01369861,
-0.02016228,
-0.01884335
],
[
0.00073693,
0.00006244,
-1.33334596
],
[
0.01479956,
-0.02009092,
-0.0188883
],
[
0.00086393,
0.00132424,
-0.00034748
],
[
0.01068285,
0.02251221,
-0.01889919
],
[
-0.00927074,
0.02116024,
-0.0211762
],
[
0.00197509,
-0.00046938,
0.00070545
],
[
-0.00045973,
-0.00112722,
0.00033239
],
[
-0.0003014,
0.00064859,
0.00044116
],
[
0.00052614,
0.00013871,
0.00053514
],
[
0.00087553,
0.00011114,
-0.00015793
],
[
0.00082208,
0.00027405,
0.00065568
],
[
0.00071225,
0.00143035,
-0.00043782
],
[
-0.00009916,
0.00007107,
0.00066178
],
[
0.00117011,
-0.00131685,
0.00107851
],
[
0.36739687,
-0.09592563,
-0.06769063
],
[
0.01308342,
0.00018069,
0.00053179
],
[
0.31523239,
0.06231296,
0.0444797
],
[
0.20620292,
-0.00296323,
-0.00252137
],
[
-0.0079597,
-0.00117915,
-0.00450485
],
[
-0.00758552,
0.00144784,
0.00364662
],
[
0.01190688,
-0.00017843,
-0.00820811
],
[
0.01186344,
0.00003541,
0.00718897
],
[
-0.0044598,
0.00043009,
0.00033039
],
[
0.0100221,
-0.00377117,
0.00081574
],
[
-0.01037726,
-0.00484161,
0.00752659
],
[
0.01838092,
0.00238844,
0.00715511
],
[
0.04897729,
0.02986664,
0.22265457
],
[
-0.05207708,
0.02934618,
0.22242613
],
[
-0.00039675,
0.01033918,
0.00766808
],
[
0.00179933,
-0.00144445,
0.0001639
],
[
-0.00133523,
-0.05998782,
0.22274766
],
[
-0.00260839,
-0.0017745,
0.00032545
],
[
-0.00061067,
0.00042255,
-0.00014781
],
[
-0.00029004,
-0.00007249,
0.00012191
],
[
-0.00043853,
-0.00026671,
0.00062509
],
[
-0.00079109,
-0.00026095,
-0.00464985
],
[
-0.00015084,
0.00015589,
-0.00450276
],
[
-0.00066339,
-0.00018151,
-0.00004867
],
[
0.00006745,
-0.00005959,
0.00075126
],
[
-0.00011556,
0.00062859,
-0.00497986
],
[
-0.00156387,
-0.00006129,
0.0004155
],
[
-0.00167784,
0.00212748,
-0.02765478
],
[
-0.00184446,
-0.00006474,
0.00021216
],
[
-0.00105146,
-0.00145687,
0.0276852
],
[
0.00102897,
0.00005028,
0.00037282
],
[
-0.00017806,
0.00099488,
-0.00142665
],
[
-0.00039885,
-0.00076928,
0.0014679
],
[
0.00067966,
0.00107482,
-0.00207165
],
[
0.00044083,
-0.0009056,
0.00240376
],
[
-0.00250582,
-0.00010674,
0.00027414
],
[
-0.00143395,
0.00148667,
0.0704527
],
[
-0.0016433,
0.00004656,
0.00196145
],
[
-0.00157636,
-0.00186639,
-0.06570227
],
[
0.06826047,
0.03849954,
0.05004676
],
[
-0.06741646,
0.03979166,
0.05081763
],
[
-0.00039817,
-0.00102774,
0.00185904
],
[
0.00058225,
0.00114515,
0.00168488
],
[
0.00046074,
-0.0784843,
0.05057257
],
[
-0.00244776,
-0.00000371,
0.00164481
],
[
-0.00035125,
-0.00167046,
0.0013955
],
[
0.00149511,
0.00144607,
0.00197814
],
[
-0.00279143,
0.00158733,
0.00222268
],
[
-0.02912664,
-0.01642314,
0.05382116
],
[
0.02809444,
-0.01676798,
0.05403378
],
[
-0.00042061,
-0.00242199,
0.0017512
],
[
-0.0022451,
0.00085371,
0.00185496
],
[
-0.00089029,
0.03294401,
0.05359125
],
[
0.00153913,
0.00082146,
0.00162811
],
[
0.20448924,
-0.00415127,
0.00520524
],
[
-0.00487284,
-0.00432937,
0.00622936
],
[
-0.00355167,
0.00073151,
0.00107881
],
[
-0.00430423,
0.00285696,
0.00805482
],
[
-0.00221864,
0.00022007,
0.00098181
],
[
0.0026786,
0.00291922,
0.00755699
],
[
-0.00220504,
0.00154307,
-0.00161885
],
[
-0.00302208,
0.00028433,
0.00755732
],
[
0.00137446,
-0.00132591,
0.00850899
],
[
0.0010925,
0.00149064,
-0.00144744
],
[
0.00058285,
0.00205278,
-0.00154439
],
[
0.00109726,
-0.00059722,
-0.00119965
],
[
0.0020931,
-0.00013723,
-0.00145439
],
[
0.00053032,
-0.00026649,
0.39660181
],
[
-0.00108668,
-0.000356,
-0.00144544
],
[
0.0005081,
-0.0009501,
-0.00145036
],
[
0.00156126,
-0.00125268,
-0.0014364
],
[
-0.00054764,
-0.00036062,
-0.00131523
],
[
-0.0051057,
0.00004979,
-0.00026506
],
[
0.00178756,
0.00009117,
0.00177802
],
[
0.00171593,
0.00000314,
-0.00171274
],
[
0.00091431,
-0.00069116,
0.00112973
],
[
0.00077901,
0.00050887,
-0.00134432
],
[
0.00162043,
-0.00012436,
-0.00033
],
[
0.0007673,
-0.00060146,
0.00395637
],
[
0.00183564,
-0.00009353,
-0.00032172
],
[
0.00071073,
0.00041343,
-0.00368595
]
] |
[
[
2.162915482626829e-27,
1.8112584289956382e-26,
2.945871652792779e-26
],
[
1.8112584289956382e-26,
6.549241202512021e-27,
-4.618828363272327e-29
],
[
2.9458727771073317e-26,
-4.6188169827895575e-29,
-5.136832606474721e-31
]
] | null | null | null | null | null | null | 1.333346
| 0.05988
| null |
CO_1326783994426644683547918
|
13267839944266446835479185471182016352909059969814660349519088505888685016890697527351229486025462831693878220597352105560863381806244675074562844783707619
|
8172323177745453535055960252877434116354535439094558942619337896395711344460045091038755857655429079591196736794871077120773170626671092229294379496682437
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.565566826166008
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2102"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5064322312310505699047146
|
5064322312310505699047146924028336157768594432164623492391300738142650036833764045754141750854242495491832127198592471687760502245815142282789677199949401
| 2025-04-16T15:43:10
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.227927
|
[
[
-2.26252723,
-0.00656316,
-4.8e-7
],
[
-0.07683615,
0.00120163,
-3.9e-7
],
[
0.07041091,
-0.01456369,
-3.9e-7
],
[
-0.21845242,
0.34913123,
-3.9e-7
],
[
0.01200789,
0.01432023,
-5.2e-7
],
[
0.01509768,
0.01477567,
-5.2e-7
],
[
0.01783473,
-0.02978543,
-5.2e-7
],
[
0.08725158,
0.12650645,
-5.2e-7
],
[
0.00917946,
0.00016505,
-5.2e-7
],
[
0.00931932,
-0.00572002,
-5.2e-7
],
[
0.01191861,
0.01314086,
-5.2e-7
],
[
0.00283158,
-0.01366541,
-5.2e-7
],
[
0.0191416,
-0.01563665,
-5.2e-7
],
[
0.03299998,
-0.0174729,
-5.2e-7
],
[
-0.02542602,
-0.00323546,
-5.2e-7
],
[
0.02607136,
0.00382934,
-5.2e-7
],
[
1.04668534,
0.00149844,
4.2e-7
],
[
0.07482235,
0.00108788,
4.2e-7
],
[
0.14745638,
0.35898508,
4.2e-7
],
[
0.32510717,
-0.01491509,
4.2e-7
],
[
-0.01341166,
0.01085873,
5.2e-7
],
[
-0.01297807,
0.01148839,
5.2e-7
],
[
-0.02372637,
0.10590924,
5.2e-7
],
[
-0.08391218,
0.01874733,
5.2e-7
],
[
-0.00807975,
0.00181912,
5.2e-7
],
[
-0.00815738,
0.00003875,
5.2e-7
],
[
-0.01103432,
-0.01338873,
5.2e-7
],
[
-0.00598152,
0.0213163,
5.2e-7
],
[
-0.01820477,
-0.00630425,
5.2e-7
],
[
-0.03190424,
-0.00531276,
5.2e-7
],
[
0.02663136,
0.03499396,
5.2e-7
],
[
-0.0312429,
-0.04498864,
5.2e-7
],
[
0.35581175,
-0.14274264,
-5.2e-7
],
[
0.12469028,
0.06292649,
-5.2e-7
],
[
-0.01893227,
-0.00199365,
-5.2e-7
],
[
0.00472195,
-2.27418198,
-4.8e-7
],
[
0.01379823,
0.01533738,
-5.2e-7
],
[
0.00225673,
-0.00591463,
-5.2e-7
],
[
-0.02031343,
0.03256048,
-5.2e-7
],
[
-0.0041367,
-0.0577194,
-3.9e-7
],
[
-0.0105678,
-0.03572695,
-5.2e-7
],
[
-0.00574984,
0.00289876,
-5.2e-7
],
[
0.00595633,
-0.01052862,
-5.2e-7
],
[
0.00280437,
0.03884709,
-3.9e-7
],
[
-0.01093512,
0.08923368,
-5.2e-7
],
[
-0.01058219,
0.05794003,
-5.2e-7
],
[
0.00970236,
0.02466064,
-5.2e-7
],
[
-0.02301733,
-0.06554376,
-3.9e-7
],
[
-0.01245417,
-0.07394456,
5.2e-7
],
[
-0.00286708,
-0.05742358,
5.2e-7
],
[
0.01794686,
0.00024812,
5.2e-7
],
[
-0.0215163,
1.0585051,
4.2e-7
],
[
0.0124005,
-0.01682528,
5.2e-7
],
[
0.00187465,
0.00503798,
5.2e-7
],
[
-0.00893297,
-0.02929236,
5.2e-7
],
[
0.0029715,
0.05640702,
4.2e-7
],
[
-0.01150043,
0.037675,
5.2e-7
],
[
0.00179547,
-0.00157554,
5.2e-7
],
[
0.01255364,
0.00950467,
5.2e-7
],
[
0.00487965,
-0.03911057,
4.2e-7
],
[
0.37978679,
0.12509792,
5.2e-7
],
[
0.12490836,
-0.06387338,
5.2e-7
],
[
-0.03516926,
-0.02725501,
5.2e-7
],
[
0.01492314,
0.38851009,
4.2e-7
]
] |
[
[
1.668441509677072e-25,
2.506543982084507e-29,
5.5272545471209647e-45
],
[
2.506543982084507e-29,
1.677767183096895e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.1453937283978138e-27
]
] | null | null | null | null | null | null | 2.274187
| 0.174368
| null |
CO_1460370409694635761069523
|
1460370409694635761069523233706010963622568458320565014847728434604957380260326018172281165490958384440984681765450220558128831159336467157311546603635208
|
598937327325858537880756987515926118879402061219207322141013016839598372162985026056507747477421693656690353261407077475974708395791299419399373984665380
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0663102984780708,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2684"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5068763028395194073486325
|
5068763028395194073486325195257037315405469387871292716726764326723978105952680916112607773614346332406192597170162181652525541496818612012988979066553136
| 2025-04-16T21:13:01
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.765097
|
[
[
-0.15774901,
0.00065875,
-0.0076034
],
[
-0.0113609,
-0.00964812,
0.00022443
],
[
0.06804879,
0.06823868,
0.01326223
],
[
0.06044859,
0.06043984,
-0.0193006
],
[
-0.00529013,
-0.00511265,
0.00266469
],
[
-0.00159863,
0.00010064,
0.00244583
],
[
0.09636989,
-0.00013443,
-0.01326435
],
[
-0.01485578,
-0.00121131,
-0.00022662
],
[
-0.11107815,
-0.11200991,
0.00761412
],
[
-0.00105931,
-0.00120171,
-0.002448
],
[
-0.00735603,
-0.00012571,
-0.00266678
],
[
0.08548068,
0.00000591,
0.01929844
]
] |
[
[
7.874221769276129e-30,
2.110519112019141e-34,
5.56418485667673e-39
],
[
2.110519112019141e-34,
6.54370141967529e-30,
-5.017897367894608e-38
],
[
5.573443065855663e-39,
-5.029933896968685e-38,
9.276834981469723e-30
]
] | null | null | null | null | null | null | 0.157934
| 0.061417
| null |
CO_2524006023822457688258974
|
2524006023822457688258974655511883425494282475281709608173203030567763395718396078583754710640238221213351342099582186285001562603125264567201346844392682
|
5001489780898099295007219898165525601152785764141518840132810001611048482919272298120621314029301392920939768764249832221920806712584681597943784988969581
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.42680804
]
] |
[
[
10.080000054000001,
10.05,
0.0000598560151952
],
[
10.05,
10.05,
2.571194580771222
],
[
10.05,
10.05,
5.142329151259168
],
[
10.05,
10.05,
7.713463876015194
],
[
10.05,
10.05,
10.28459860077122
],
[
10.05,
10.05,
12.85573317125917
],
[
10.05,
10.05,
1.324845789730778
],
[
10.05,
10.05,
3.8959805144868045
],
[
10.071213138000001,
10.071213138000001,
6.4671152392428315
],
[
10.05,
10.05,
9.038249809730777
],
[
10.05,
10.05,
11.609384534486804
],
[
10.05,
10.05,
14.18051925924283
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2662"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5072107243635051469662254
|
5072107243635051469662254484368755358853558055585525464482235593259310858890948968893155104368680703196881679362650601281415765991398256508421777345173908
| 2025-04-16T21:52:07
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.509949
|
[
[
-1.87362817,
0.11064161,
-0.0118176
],
[
0.17696171,
0.04417642,
0.00859914
],
[
-0.00614428,
0.02360876,
-0.01180188
],
[
0.00179574,
0.03064561,
0.00131311
],
[
0.12830829,
0.02524614,
0.00115404
],
[
0.00705748,
0.03012733,
0.00052414
],
[
-0.00538716,
0.03886518,
0.00172427
],
[
0.00153057,
0.02691437,
0.00054281
],
[
0.00662017,
0.03511419,
-0.00005711
],
[
-0.00797025,
0.02857183,
-0.00007016
],
[
0.00493755,
0.01072835,
0.00964996
],
[
0.15902382,
0.03547642,
0.15658582
],
[
0.00016715,
0.04382198,
0.00953092
],
[
0.00177447,
0.03926992,
-0.00032422
],
[
-0.01298634,
0.03540931,
-0.00030346
],
[
0.13642821,
-0.02423185,
-0.01061617
],
[
-0.99608424,
-0.04175361,
-0.36561662
],
[
0.06250068,
-0.02921899,
-0.01263252
],
[
-0.00678201,
-0.03920869,
-0.00035015
],
[
-0.02171413,
-0.04392102,
-0.00040731
],
[
0.31615844,
-0.03668554,
-0.00043563
],
[
-0.00337123,
-0.07154193,
0.00184122
],
[
-0.01168627,
-0.02822119,
-0.00038169
],
[
-0.00407735,
-0.03054939,
-0.00011199
],
[
-0.0085895,
0.00207574,
-0.0001072
],
[
0.00202495,
-0.02820793,
-0.0003977
],
[
-0.00101919,
-0.03493422,
0.0018578
],
[
-0.00287967,
-0.02940413,
-0.00033418
],
[
0.00504114,
-0.03456188,
-0.00011654
],
[
-0.00397561,
-0.03264511,
-0.00010741
],
[
0.30009898,
-0.17016385,
0.16077553
],
[
0.36758779,
0.13411195,
0.15066937
],
[
0.00022958,
0.02144506,
-0.01263986
],
[
0.01551923,
0.03647319,
0.00139758
],
[
-0.02883843,
0.14914528,
-0.01270052
],
[
-0.02833359,
0.1184041,
-0.00041318
],
[
0.01860858,
0.03474615,
-0.00033575
],
[
0.0049034,
0.03415491,
0.00068574
],
[
0.01309321,
0.02402694,
-0.00030578
],
[
-0.02225262,
-0.05104099,
0.00075927
],
[
0.00629905,
0.02985159,
-0.01253256
],
[
0.01472358,
0.02994593,
-0.01265934
],
[
-0.0047121,
0.03609258,
-0.00016407
],
[
0.00161492,
0.02686813,
0.00013284
],
[
0.00195438,
0.03657298,
-0.00015002
],
[
0.6844757,
-0.31360053,
-0.01101161
],
[
-0.0175146,
0.04544472,
-0.01169701
],
[
0.00344124,
-0.02983321,
0.00174806
],
[
-0.00294384,
-0.05224911,
-0.00030661
],
[
0.60738555,
0.12312504,
0.00178066
],
[
0.01365298,
-0.02345846,
-0.00032022
],
[
0.0048793,
-0.03484435,
-0.00031882
],
[
-0.00636847,
-0.03478184,
0.00006887
],
[
0.00103566,
-0.02416411,
0.00001377
],
[
0.01819612,
-0.04176615,
0.00007225
],
[
-0.01499909,
0.01892966,
-0.01076138
],
[
-0.0092025,
-0.07838902,
-0.01234636
],
[
-0.00248903,
-0.03606511,
0.00178924
],
[
0.0063039,
-0.02811519,
-0.00030088
],
[
0.00961612,
-0.03647401,
0.00173714
]
] |
[
[
-1.7370513255536572e-25,
4.177177218481128e-28,
2.0049187762959313e-30
],
[
4.177177218481128e-28,
3.2535369177844493e-25,
1.4897072174263338e-34
],
[
2.0049234617328857e-30,
1.4897900295458002e-34,
4.6095039699304855e-27
]
] | null | null | null | null | null | null | 1.876929
| 0.135006
| null |
CO_1010352939589730675699343
|
10103529395897306756993432395464381010866657804993198567620657912730422747072504587753258127389143775213480119839280169620514899895177541239198989529501271
|
8220132951049424269310357744603252005974328065888351433671043645069452267472539413703809863466019242268406842371052231700893690585091231012439347548211008
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4812916424287517,
1.427254171439869,
10.075573029
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__259"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5075141486667778032932473
|
5075141486667778032932473287526237199506612172139556701577755585561974985989227826848987174210206273218794617076405136856224228499289101001887439463744162
| 2025-04-16T19:56:37
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.494838
|
[
[
-1.85891601,
0.10898754,
-2.3e-7
],
[
0.14000904,
0.04276478,
-2.9e-7
],
[
0.01231579,
0.02831335,
-4.9e-7
],
[
0.00493317,
0.03883117,
-6.4e-7
],
[
0.13535049,
0.01036808,
-4.7e-7
],
[
0.04721933,
0.07070718,
-4.6e-7
],
[
-0.00985749,
0.04517407,
-4.6e-7
],
[
0.00662247,
0.03331031,
-4.5e-7
],
[
-0.03327084,
0.07680169,
-4.5e-7
],
[
-0.00813384,
0.68948641,
-4e-7
],
[
-0.00142454,
0.05024081,
-4.6e-7
],
[
-0.0156846,
0.02589534,
-4.6e-7
],
[
0.01272586,
0.02023135,
-4.5e-7
],
[
0.01562539,
0.05822507,
-4.5e-7
],
[
-0.00799276,
0.01247516,
-4e-7
],
[
0.06898408,
-0.03443571,
4.3e-7
],
[
-0.03123334,
-0.01884528,
4.5e-7
],
[
-0.00659173,
-0.02173996,
4.6e-7
],
[
-0.01729902,
-0.04301903,
4.6e-7
],
[
-0.02444717,
-0.02902467,
6.1e-7
],
[
0.3177308,
-0.03874482,
4.3e-7
],
[
-0.01540191,
-0.06942154,
4.5e-7
],
[
0.00034225,
-0.02810832,
4.6e-7
],
[
-0.00521501,
-0.03748486,
4.6e-7
],
[
-0.01018184,
0.01988324,
6.1e-7
],
[
0.01583394,
-0.11340715,
4.5e-7
],
[
-0.00758242,
-0.04456492,
4.7e-7
],
[
0.00370179,
-0.0370595,
4.4e-7
],
[
-0.00881969,
-0.11895417,
4.3e-7
],
[
-0.0058836,
-1.8030023,
-6e-8
],
[
-0.02259708,
-0.07743172,
-4.5e-7
],
[
0.01901889,
0.03097696,
-4.6e-7
],
[
0.00052209,
0.03100993,
-4.6e-7
],
[
0.02559911,
0.03534241,
-4.6e-7
],
[
-0.03380388,
0.13534803,
-4.5e-7
],
[
-0.02088478,
0.11103582,
-4.5e-7
],
[
0.01819344,
0.04630007,
-4.6e-7
],
[
-0.00324133,
0.02851535,
-4.6e-7
],
[
0.03026695,
0.00630645,
-4.6e-7
],
[
-0.03625097,
-0.0684762,
-4.5e-7
],
[
-0.02194905,
0.02431714,
-4.6e-7
],
[
0.00600884,
0.04440786,
-4.6e-7
],
[
0.01512172,
0.03210366,
-4.5e-7
],
[
-0.20288107,
0.46437311,
-4.6e-7
],
[
0.20868645,
0.47643566,
-4.5e-7
],
[
0.70270592,
-0.2567836,
4.5e-7
],
[
-0.00504055,
-0.01451786,
4.5e-7
],
[
-0.00991923,
-0.02924453,
4.6e-7
],
[
0.00247802,
-0.05221975,
4.6e-7
],
[
0.59008857,
0.12751513,
4.6e-7
],
[
0.00932747,
-0.01342235,
4.6e-7
],
[
0.0042874,
-0.0457946,
4.5e-7
],
[
-0.00344856,
-0.02574333,
4.6e-7
],
[
0.10772267,
0.05216078,
4.5e-7
],
[
-0.08847564,
0.03361081,
4.6e-7
],
[
0.00606402,
-0.01775869,
4.6e-7
],
[
0.004044,
-0.04188908,
4.5e-7
],
[
-0.01833183,
-0.02552331,
4.6e-7
],
[
-0.08040643,
0.05300623,
4.6e-7
],
[
0.08363626,
0.04215633,
4.6e-7
]
] |
[
[
-4.736800465844496e-25,
3.63245792655856e-27,
0
],
[
3.6324572302224136e-27,
5.960359389272506e-25,
7.581967828698168e-48
],
[
0,
7.581967828698168e-48,
4.2368547955351584e-27
]
] | null | null | null | null | null | null | 1.862108
| 0.165964
| null |
CO_7413213366148134282119857
|
7413213366148134282119857443639322468450218152768630680905822895509106627413309090950961188718680929880055480105174483511120562900073632565363950368173400
|
6325695791776523322335464207854982465406794939287612056804260625989234227767498629466612351339405962908357898056051877583213458335961825832610377255794225
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
10.015028166268975,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__150"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1074783997265059917560439
|
1074783997265059917560439648572653877616866991270647953503014270266619611833562986676732220957427085434607200200798725563526309746760951770856332733738471
| 2025-04-17T17:35:57
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.267452
|
[
[
0.0839926,
-1.17536423,
0.00008204
],
[
0.02342801,
0.02148811,
-0.00138743
],
[
0.01922017,
-0.00158073,
-0.00003038
],
[
0.02216793,
0.01814876,
0.00000545
],
[
0.01072893,
-0.00238519,
0.00024927
],
[
0.01711904,
-0.00411164,
-0.00002783
],
[
0.03766608,
-0.00234379,
-0.00119532
],
[
0.00340212,
0.00157942,
-0.00002687
],
[
-0.04524273,
-0.03685474,
0.00570737
],
[
-0.18272534,
0.12333246,
-0.14263584
],
[
0.01429972,
0.00151527,
-0.0000031
],
[
0.02719576,
-0.00003892,
-0.00138579
],
[
0.03805239,
0.00019476,
-0.00009553
],
[
0.03951716,
-0.03501893,
0.00410453
],
[
0.01665906,
0.00660828,
0.00028814
],
[
0.02721278,
-0.00408347,
0.0001093
],
[
-0.03272471,
0.31819127,
-0.00136377
],
[
-0.02371571,
-0.00465088,
0.00010222
],
[
-0.01868378,
-0.00672704,
0.00001161
],
[
-0.01982103,
-0.0453322,
-0.00002346
],
[
-0.01436862,
0.01400266,
-0.00008842
],
[
-0.01662619,
-0.00565673,
0.00028192
],
[
-0.03735208,
-0.00364186,
-0.00002834
],
[
0.00497667,
-0.02199576,
-0.00117159
],
[
-0.23648745,
-0.15523935,
-0.13590516
],
[
-0.08789241,
0.03287835,
0.00423456
],
[
-0.01629066,
0.0032974,
-0.00140817
],
[
-0.02971381,
0.00596275,
-0.00007298
],
[
-0.01905334,
0.04568501,
0.00578292
],
[
-0.02453741,
-0.00788307,
-0.0001418
],
[
-0.01672253,
0.00352134,
0.0000957
],
[
-0.0355824,
-0.02918925,
0.00026274
],
[
-0.25971675,
0.41976494,
0.00054693
],
[
0.0648243,
0.00266283,
-0.00034407
],
[
-0.0023055,
0.01549805,
0.00054072
],
[
0.0044665,
0.01889861,
0.00002084
],
[
0.00787028,
0.0254398,
0.00052663
],
[
-0.01766687,
0.00184478,
0.01492959
],
[
-0.0031516,
0.03352643,
0.00051626
],
[
0.00944857,
0.02158518,
-0.0001118
],
[
0.00150947,
0.00847208,
-0.00692951
],
[
0.67087658,
0.06475783,
0.2960757
],
[
0.00690828,
0.02494449,
-0.0069687
],
[
-0.00315018,
0.02211396,
-0.00017659
],
[
0.06001258,
0.13269263,
0.00046151
],
[
-0.02089747,
0.01347692,
0.01472988
],
[
0.00940287,
0.02459151,
0.0005454
],
[
-0.00553222,
0.0237988,
-0.00011465
],
[
-0.06473214,
0.0924683,
-0.00024163
],
[
0.01423545,
-0.03071531,
-0.00120244
],
[
-0.00768648,
-0.01383741,
-0.0002415
],
[
0.00417336,
-0.01808671,
0.00013705
],
[
0.01632705,
-0.01688344,
0.01715562
],
[
0.0158246,
0.00054085,
0.03678055
],
[
0.01120295,
-0.03909739,
0.01733049
],
[
0.00194906,
-0.02270578,
0.00050455
],
[
-0.01365313,
-0.00668886,
-0.00122571
],
[
-0.17393464,
-0.05147582,
-0.11695395
],
[
-0.00233205,
-0.02416251,
-0.00127146
],
[
0.00071562,
-0.02319819,
0.00020564
],
[
0.20770972,
0.33340399,
-0.00071389
],
[
-0.05739898,
-0.04113249,
0.00189794
],
[
0.00376525,
-0.02368863,
-0.00072018
],
[
-0.00716271,
-0.02311748,
-0.00001524
]
] |
[
[
1.8107979962613624e-25,
6.145224094213887e-28,
3.198279865678557e-31
],
[
6.145226224201634e-28,
1.9089109690523065e-25,
2.529094776567508e-34
],
[
3.198279865678557e-31,
2.5287412438116044e-34,
3.342062556806759e-27
]
] | null | null | null | null | null | null | 1.178362
| 0.09003
| null |
CO_4138457733378903034302969
|
4138457733378903034302969505154807781733878356622153756382319762294840828130500621522574731750028002742753771163125320770870757848607856681213214427161856
|
11884403667346388867668511693825107013969914335528474231562165378364251839197776041462799588439869601445252620890805870381348712848000915801124535076159960
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.429536845461342,
7.929321001415014,
10.025259915000001
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__419"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1028313913978648481018947
|
10283139139786484810189476582633404075056291957757018920700566238135279184802166981694108304988800140921295631184125634866054301714459496897970322493262163
| 2025-04-16T18:36:02
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.510457
|
[
[
-0.00469749,
1.80135381,
-0.00032808
],
[
0.0160731,
0.11402251,
0.00184188
],
[
-0.00727971,
0.04556859,
-0.00033385
],
[
0.00531169,
0.03882715,
-0.00011729
],
[
-0.00824822,
0.11745505,
-0.0001079
],
[
-0.00457585,
0.01892553,
-0.00037042
],
[
0.00349677,
0.03561174,
0.00185527
],
[
-0.0128438,
0.02876595,
-0.00038109
],
[
0.01105192,
0.02523665,
-0.0001091
],
[
0.00454408,
0.0400028,
-0.00011568
],
[
0.07141915,
0.01157218,
-0.01062511
],
[
-0.96376929,
0.0550183,
-0.36566535
],
[
0.06826569,
0.03606384,
-0.01258696
],
[
0.01000316,
0.02825545,
-0.0003596
],
[
-0.00260923,
0.03705917,
-0.00040331
],
[
-0.00551699,
0.01067471,
0.00958609
],
[
0.1575349,
-0.05566778,
0.15676158
],
[
-0.01304292,
-0.04878906,
0.00950085
],
[
0.00478739,
-0.02682448,
-0.00032543
],
[
0.00657605,
-0.05231877,
-0.00031671
],
[
-0.00343548,
-0.69365857,
0.00054471
],
[
0.04176935,
-0.07143263,
0.00174605
],
[
-0.00578491,
-0.04014497,
0.00056596
],
[
0.00359991,
-0.03570947,
-0.00006302
],
[
-0.03743437,
-0.07466804,
-0.00007057
],
[
-0.01333796,
-0.02628114,
-0.01204827
],
[
0.03593269,
-0.03660297,
0.00868351
],
[
-0.01935346,
-0.0247445,
-0.01180422
],
[
-0.00042127,
-0.02561529,
0.00127832
],
[
-0.00834062,
-0.04118161,
0.00130153
],
[
0.07030879,
-0.09217029,
-0.0107739
],
[
-0.00718415,
0.06816045,
-0.01239323
],
[
0.00985448,
0.04311852,
0.0017921
],
[
-0.00588114,
0.02516101,
-0.00030027
],
[
-0.07349167,
-0.05371278,
0.00172977
],
[
-0.10442455,
-0.0404739,
-0.00032336
],
[
-0.00540831,
0.02087508,
-0.00032293
],
[
0.0034767,
0.04181609,
0.0000671
],
[
0.00116024,
0.02527099,
0.00001306
],
[
0.1076914,
-0.04741565,
0.00006396
],
[
-0.02224332,
0.08704605,
-0.01134942
],
[
-0.00868241,
-0.02781147,
-0.01177155
],
[
0.01024933,
0.03392956,
0.00174631
],
[
-0.00333366,
0.02875845,
-0.00030035
],
[
0.01807237,
0.03383713,
0.00177665
],
[
0.21608248,
-0.4751939,
-0.01263636
],
[
-0.01329766,
-0.02502474,
-0.0126845
],
[
0.00261586,
-0.04440314,
-0.00016849
],
[
0.0158398,
-0.03170136,
0.00013915
],
[
-0.20567644,
-0.46499799,
-0.00014957
],
[
-0.01262679,
-0.01812329,
-0.00039988
],
[
0.006755,
-0.02356835,
-0.00037747
],
[
0.00252339,
-0.04173869,
0.00070252
],
[
-0.01374824,
-0.02795322,
-0.00030546
],
[
0.01451356,
-0.01189001,
0.00074281
],
[
0.3192897,
0.06193165,
0.16087413
],
[
0.35107659,
-0.13726081,
0.15093987
],
[
-0.00217732,
-0.02567571,
-0.01261026
],
[
-0.00686565,
-0.03033271,
0.00141627
],
[
0.00585736,
-0.04123114,
-0.01267052
]
] |
[
[
-4.0855536592328028e-25,
5.028320850977928e-28,
1.8160862110300932e-30
],
[
5.028320850977928e-28,
6.4133014135247865e-25,
-3.3870731150693753e-34
],
[
1.816090597446881e-30,
-3.387216303437333e-34,
4.60947703591362e-27
]
] | null | null | null | null | null | null | 1.80136
| 0.134418
| null |
CO_2887482104035670744128511
|
288748210403567074412851165302538310590104425285142673943577563524242405462036387733970896694900157441582607003569841889236689763453236099485593680433756
|
9755322132975170112747531679639868250567836498626989262702130860798138569906651459040534560477506043095985586683326833617978428424704248009410156668179704
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.24792854169029,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4812916424287517,
12.835702536519396,
10.075573029
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__110"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1028329487490230283796638
|
10283294874902302837966382856464963919986595995735150338718616547885126017751896855434961868180946657958017583626820561513064265683846107807820550513120271
| 2025-04-16T16:06:34
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341359
|
[
[
-1.3252738,
0.0373239,
0.01809479
],
[
0.10811405,
-0.02111749,
-0.02248059
],
[
0.09820855,
0.0211692,
0.01560472
],
[
-0.00046632,
-0.08199657,
0.01772582
],
[
0.00127839,
0.0795937,
-0.02429098
],
[
0.00470295,
-0.00341628,
-0.00747656
],
[
0.0010447,
-0.03669581,
0.00893583
],
[
0.00527556,
0.00298261,
-0.00751365
],
[
-0.00066715,
0.03933156,
-0.01721415
],
[
0.00196812,
-0.00008974,
0.00033066
],
[
-0.00042517,
-0.00090831,
0.00257217
],
[
-0.00032223,
0.00078273,
-0.0024985
],
[
0.00074584,
0.00002124,
0.00037141
],
[
0.00072703,
0.00004396,
-0.00032364
],
[
0.00031539,
0.00009139,
0.00032986
],
[
0.00085581,
0.0013241,
0.00213991
],
[
0.00042041,
-0.0001121,
0.00032327
],
[
0.00095361,
-0.00145688,
-0.00196019
],
[
0.00292322,
-0.00127015,
0.00148709
],
[
-0.00138084,
-0.00192315,
0.00112459
],
[
-0.00029048,
0.00064827,
0.0016303
],
[
0.00032189,
0.00134987,
0.00131796
],
[
0.00088326,
0.00011214,
0.00143747
],
[
0.00104909,
0.00148577,
0.00143909
],
[
0.00072411,
0.00140547,
-0.39706211
],
[
-0.00124546,
-0.00034424,
0.00144416
],
[
0.00233545,
-0.00173332,
0.00185719
],
[
0.36769602,
-0.17320535,
-0.11871792
],
[
0.01255728,
-0.00011231,
-0.00173823
],
[
0.31570754,
0.06203705,
0.04222394
],
[
0.20571165,
-0.00328864,
-0.00336656
],
[
-0.00744975,
-0.00149711,
-0.0053504
],
[
-0.00759032,
0.00203758,
0.00137001
],
[
-0.05493747,
0.03839065,
-0.05923353
],
[
0.01185756,
0.00064815,
0.00634013
],
[
0.06236235,
0.03902268,
-0.05070123
],
[
0.01003702,
-0.00712879,
0.00052526
],
[
-0.00211272,
-0.00008078,
-0.0002489
],
[
0.01016395,
0.00713996,
-0.00059375
],
[
-0.00294242,
-0.00011686,
-0.00005881
],
[
-0.00014216,
-0.0006265,
-0.00028691
],
[
-0.00038139,
0.00081897,
-0.00010658
],
[
-0.0010847,
0.000228,
-0.00013341
],
[
-0.0013165,
-0.00003174,
0.00004472
],
[
0.00029892,
-0.00010175,
0.00002601
],
[
-0.00062778,
0.03315367,
-0.05436472
],
[
0.00122795,
0.00080834,
-0.00162235
],
[
-0.00197636,
0.00061711,
-0.00111765
],
[
0.00215572,
0.00144641,
-0.00197802
],
[
-0.00311851,
0.00186572,
-0.00183598
],
[
-0.0006719,
-0.00194434,
-0.00179022
],
[
0.02839623,
-0.01642486,
-0.05348067
],
[
-0.00012483,
-0.00278813,
-0.00230986
],
[
-0.02992583,
-0.01642755,
-0.05382164
],
[
-0.00179138,
-0.05772763,
-0.25060586
],
[
-0.00476955,
-0.00174463,
-0.00024029
],
[
0.00182637,
-0.00313962,
0.02727623
],
[
-0.00726196,
-0.00472011,
-0.00713128
],
[
0.0080395,
-0.00376308,
-0.00890275
],
[
-0.00041803,
0.00258646,
0.00101611
],
[
-0.05124395,
0.03102393,
-0.22495218
],
[
0.00041928,
0.00860428,
-0.00507448
],
[
0.04938377,
0.02987358,
-0.22258839
],
[
-0.00140974,
0.00072995,
0.07004019
],
[
-0.00147705,
0.00014166,
-0.00049749
],
[
-0.00174226,
-0.00178433,
-0.06816097
],
[
0.00161076,
0.0000396,
-0.00124297
],
[
-0.00077457,
0.00131416,
-0.00043757
],
[
-0.00039263,
-0.00121888,
-0.00060117
],
[
-0.00009496,
0.00153968,
0.00122671
],
[
0.00045769,
-0.00154821,
-0.00068583
],
[
-0.00176726,
0.00038545,
0.00118808
],
[
-0.00034745,
0.00050145,
0.00440724
],
[
-0.00109674,
-0.00005258,
-0.00040921
],
[
-0.00019429,
0.0000887,
-0.00016568
],
[
-0.00077761,
-0.00006057,
-0.0001048
],
[
-0.00023922,
-0.00040844,
0.00011107
],
[
-0.00041896,
0.00057334,
-0.00063624
],
[
-0.00036036,
-0.00023595,
0.00486722
],
[
-0.00088473,
0.00021826,
-0.00033482
],
[
-0.00034928,
-0.00026702,
0.00464595
],
[
0.20535169,
-0.00216013,
-0.002994
],
[
-0.00564338,
-0.00230518,
-0.0019301
],
[
-0.00355539,
0.00073015,
0.00140964
],
[
-0.00217429,
0.00252583,
-0.00014993
],
[
-0.0022234,
0.00021984,
-0.00042727
],
[
0.00054146,
0.00258988,
-0.0006353
],
[
-0.00220846,
0.00155172,
-0.00085835
],
[
-0.00166711,
-0.00139596,
-0.00063246
],
[
0.00001944,
-0.00301001,
0.00031378
],
[
0.00014115,
0.00006679,
-0.00066002
],
[
0.00152714,
0.00063195,
-0.00076111
],
[
0.00109853,
-0.00059742,
0.00009396
],
[
0.00038434,
-0.00024503,
-0.00066985
],
[
0.00050999,
-0.00027011,
-0.00011637
],
[
0.00061983,
-0.00046708,
-0.00066118
],
[
0.00050971,
-0.00095182,
0.00016853
],
[
0.00079897,
0.00028146,
-0.00065371
],
[
0.00020822,
0.00117384,
-0.0005298
],
[
0.00514173,
0.02251885,
0.01899839
],
[
-0.00834673,
0.0224773,
0.0210004
],
[
0.00174066,
0.00000627,
0.00070933
],
[
0.02543767,
-0.00308981,
0.02035368
],
[
0.00079838,
0.0005067,
0.00114647
],
[
-0.02284846,
-0.00253413,
0.01888239
],
[
0.00076423,
-0.00055241,
1.33714516
],
[
0.01619466,
-0.020099,
0.0188993
],
[
-0.01359147,
-0.01959339,
0.01553297
]
] |
[
[
2.1417109482094636e-27,
1.8296933619344836e-26,
2.9555854245071955e-26
],
[
1.829693566549481e-26,
6.547366071335137e-27,
-4.2531830313769584e-29
],
[
2.9555854245071955e-26,
-4.253186621930513e-29,
-4.5435612164210785e-31
]
] | null | null | null | null | null | null | 1.337145
| 0.059098
| null |
CO_3013858948791660336278596
|
3013858948791660336278596830670570819254618951091497269427008322049609800019663904519059025126832303941968404245634869618622836009217939677986630732825663
|
12725817769513423850584246771077847658164968543674517232712128913769723247355715612872181749965488185108319669223068498317717107174089581870426283146137097
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.253992748833992
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1093"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5075281469997906768381290
|
5075281469997906768381290634616226817088156500078854594467722414784194950540513618388624517795220814767010183781643040145716015060307447429100706233114644
| 2025-04-16T21:12:08
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.262355
|
[
[
0.12792568,
-1.17455604,
0.01449531
],
[
1.25040204,
0.01902448,
0.29715266
],
[
0.06279821,
-0.00249639,
0.01524684
],
[
0.01622665,
0.02088994,
-0.00034856
],
[
0.00683515,
-0.00935256,
0.00052117
],
[
0.01657581,
-0.00324537,
-0.00693939
],
[
0.02546051,
-0.0073498,
0.00056382
],
[
0.02509086,
0.00734483,
0.0005493
],
[
0.0266669,
0.00061678,
-0.00011303
],
[
0.02277787,
-0.00058463,
-0.00017646
],
[
0.02399959,
0.00386038,
-0.00011811
],
[
0.02538197,
-0.00296952,
0.00002114
],
[
0.02266016,
-0.00332488,
0.0004738
],
[
0.02612328,
0.00286559,
-0.00685413
],
[
-0.00159381,
0.01176054,
0.00056526
],
[
0.06380137,
-0.00777379,
0.00054317
],
[
-0.26277855,
0.3191743,
0.03922453
],
[
-0.53210653,
-0.01028335,
-0.12521146
],
[
-0.06122365,
-0.00674825,
0.00206389
],
[
-0.01496985,
-0.04133034,
-0.00113805
],
[
-0.00821338,
-0.00330809,
0.01730751
],
[
-0.01546007,
-0.00256815,
-0.00130487
],
[
-0.02683609,
-0.00446999,
-0.00074242
],
[
-0.01731084,
-0.01776148,
-0.00023046
],
[
-0.02589836,
-0.01544185,
0.00051737
],
[
-0.02223804,
0.00000113,
0.00021089
],
[
-0.0247151,
0.00331748,
-0.00001591
],
[
-0.02597478,
0.00088418,
0.00014341
],
[
-0.0178327,
0.02381262,
0.01724996
],
[
-0.02609126,
-0.00063982,
-0.00131208
],
[
0.00112908,
0.00253196,
-0.00075191
],
[
-0.07234858,
-0.03265261,
-0.00021595
],
[
-0.26939197,
0.42389038,
-0.00012899
],
[
-0.15184174,
0.12569597,
-0.1365496
],
[
-0.06495405,
0.00186994,
0.00399952
],
[
0.01265143,
0.02725516,
-0.00147772
],
[
0.00715547,
0.03420746,
-0.00117661
],
[
-0.00431929,
0.01100042,
-0.00005434
],
[
-0.00474687,
0.0292749,
0.00027097
],
[
0.00694167,
0.01890339,
-0.00003249
],
[
-0.00103665,
0.01318439,
-0.00002587
],
[
0.0079425,
0.04713983,
-0.00140718
],
[
0.00170176,
0.02464208,
0.0001019
],
[
-0.0033449,
0.02403403,
0.00001119
],
[
0.07090545,
0.14569532,
0.00026104
],
[
-0.00037459,
-0.01148434,
0.0051535
],
[
0.01375818,
0.00092211,
-0.00013083
],
[
-0.01777889,
0.03457968,
0.00010129
],
[
-0.05579134,
0.09008958,
0.00030515
],
[
0.01975863,
-0.0107651,
0.00507799
],
[
-0.00027466,
-0.00280242,
-0.00015644
],
[
-0.00424133,
-0.02553776,
0.00010694
],
[
0.0008148,
-0.03062561,
-0.00003101
],
[
-0.00822972,
-0.00945104,
-0.00141056
],
[
-0.00197269,
-0.0293467,
0.00010072
],
[
0.00377398,
-0.02013742,
0.00001067
],
[
-0.0044494,
-0.00918282,
-0.00119097
],
[
0.00909476,
-0.04768303,
-0.00007423
],
[
-0.00007489,
-0.02651649,
0.00027478
],
[
-0.00918493,
-0.02436448,
-0.00002661
],
[
0.20140011,
0.31865458,
-0.00003364
],
[
-0.27727068,
-0.15957652,
-0.13586185
],
[
-0.06304016,
0.00271258,
0.00407012
],
[
-0.00184349,
-0.03550538,
-0.00145406
]
] |
[
[
2.5018074653879675e-25,
8.708857026250347e-27,
2.0571731207680105e-30
],
[
8.708858273612893e-27,
1.0022459843647217e-25,
7.313389515370578e-36
],
[
2.0571683542767962e-30,
7.313389515370578e-36,
3.3431653603968815e-27
]
] | null | null | null | null | null | null | 1.285366
| 0.105059
| null |
CO_5785185500879694150899989
|
5785185500879694150899989871678344460553652346427031715697859966493994410317903104265076794737539398842901661492351783293191880692009174614382929365474354
|
4817383242735404120496528243929562436922323249100803029138743972499327988540735730205412044563764064218542628236445075197481385354092990551829417596553620
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.465847106876355,
0,
10.025259915000001
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__230"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5073576198454278273620693
|
5073576198454278273620693287474788079805596898065331493199417339679412547032577148126022656785325080327171639327909902661603641485314735978856835845372147
| 2025-04-16T18:49:16
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.76508
|
[
[
-0.15830508,
0.00009379,
-0.00723856
],
[
-0.00105223,
0.00065783,
0.00063002
],
[
-0.00984075,
-0.00965798,
0.00005593
],
[
0.06827185,
0.06823954,
0.01348975
],
[
0.06022717,
0.06043312,
-0.01875757
],
[
-0.00679756,
-0.00510052,
0.00345467
],
[
0.09652824,
0.00002265,
-0.01349177
],
[
-0.0137878,
-0.00012945,
-0.00005803
],
[
-0.00027903,
-0.0012094,
-0.00063238
],
[
-0.11187083,
-0.11200361,
0.00724939
],
[
-0.00841334,
-0.00120013,
-0.00345678
],
[
0.08531936,
-0.00014586,
0.01875534
]
] |
[
[
7.883859633816891e-30,
2.155861721092721e-34,
4.8393985685277235e-39
],
[
2.155861721092721e-34,
6.543309669543534e-30,
-4.261644387480254e-38
],
[
4.847834473490301e-39,
-4.2724394286512797e-38,
9.318034182744193e-30
]
] | null | null | null | null | null | null | 0.158471
| 0.061275
| null |
CO_5522223141750282713318530
|
5522223141750282713318530331152236933638055092455870509400563999488167026178047982665849299129113355342844857953323924050014317842228765721838592599105764
|
3071475965038317120084072651667439902112609718316633381111460008308564278311870312903347096561150227322683480542051723285040351038175010277198551427639291
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.42680804
]
] |
[
[
10.080000054000001,
10.05,
0.0000598560151952
],
[
10.05,
10.05,
2.571194580771222
],
[
10.05,
10.05,
5.142329151259168
],
[
10.05,
10.05,
7.713463876015194
],
[
10.05,
10.05,
10.28459860077122
],
[
10.05,
10.05,
12.85573317125917
],
[
10.05,
10.05,
1.324845789730778
],
[
10.05,
10.05,
3.8959805144868045
],
[
10.05,
10.05,
6.4671152392428315
],
[
10.071213138000001,
10.071213138000001,
9.038249809730777
],
[
10.05,
10.05,
11.609384534486804
],
[
10.05,
10.05,
14.18051925924283
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1627"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1076415233586535861100701
|
10764152335865358611007015834767161876986324561522115857413331785639085107130352585439190748014445033953468786182769487649315440659824827456396787455265442
| 2025-04-16T20:03:00
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.495879
|
[
[
0.00713148,
-1.8794779,
-1.9e-7
],
[
-0.02511323,
-0.03230647,
-4.3e-7
],
[
0.01490473,
0.04126233,
-4.4e-7
],
[
-0.00986119,
0.02536713,
-4.7e-7
],
[
0.01261329,
-0.05921759,
-4.8e-7
],
[
-0.02083466,
0.046842,
-2.9e-7
],
[
0.17552921,
-0.39879334,
-4.6e-7
],
[
-0.16534676,
-0.39300853,
-4.6e-7
],
[
0.01287751,
0.0343841,
-4.5e-7
],
[
-0.00240287,
0.02004725,
-4.6e-7
],
[
0.00328019,
0.04807299,
-2.8e-7
],
[
-0.0143862,
0.03029599,
-4.6e-7
],
[
0.0137588,
0.03598461,
-4.5e-7
],
[
-0.00896902,
0.03552012,
-4.5e-7
],
[
0.0062398,
0.02408066,
-4.6e-7
],
[
0.00459912,
-0.05919323,
2.6e-7
],
[
0.00300724,
-0.01465908,
4.5e-7
],
[
0.01634711,
-0.03663698,
4.5e-7
],
[
-0.01282341,
-0.03880546,
4.5e-7
],
[
-0.01104405,
-0.00961029,
4.5e-7
],
[
-0.00469546,
0.78564129,
2.6e-7
],
[
-0.14999864,
-0.07332627,
4.5e-7
],
[
0.11251548,
-0.10809482,
4.5e-7
],
[
0.00274816,
-0.03167709,
4.5e-7
],
[
0.03966951,
0.01626073,
4.5e-7
],
[
0.0074424,
-0.0500333,
2.6e-7
],
[
0.07797036,
-0.1054465,
4.5e-7
],
[
-0.07496983,
-0.11183148,
4.5e-7
],
[
-0.01270821,
-0.04016104,
4.5e-7
],
[
0.00236427,
-0.02004388,
4.5e-7
],
[
-0.07797388,
0.10544726,
-4.5e-7
],
[
-0.00743526,
0.05003439,
-2.6e-7
],
[
-0.00235452,
0.02004548,
-4.6e-7
],
[
0.0127086,
0.04015973,
-4.6e-7
],
[
0.07495619,
0.11183058,
-4.5e-7
],
[
0.14999509,
0.07332704,
-4.5e-7
],
[
0.00470251,
-0.78563964,
-2.6e-7
],
[
-0.03965978,
-0.01625913,
-4.6e-7
],
[
-0.00274777,
0.03167577,
-4.6e-7
],
[
-0.11252907,
0.1080939,
-4.5e-7
],
[
-0.00301077,
0.01465984,
-4.5e-7
],
[
-0.00459197,
0.05919441,
-2.6e-7
],
[
0.01105381,
0.00961189,
-4.5e-7
],
[
0.0128238,
0.03880414,
-4.6e-7
],
[
-0.01636073,
0.03663607,
-4.5e-7
],
[
-0.17552894,
0.39879226,
4.6e-7
],
[
0.02084443,
-0.04684035,
2.9e-7
],
[
0.00241002,
-0.02004631,
4.6e-7
],
[
-0.01288104,
-0.03438334,
4.5e-7
],
[
0.16533393,
0.39300762,
4.5e-7
],
[
0.02511362,
0.03230517,
4.2e-7
],
[
-0.00712313,
1.87947151,
2e-7
],
[
-0.01260612,
0.05921858,
4.8e-7
],
[
0.00985766,
-0.02536635,
4.7e-7
],
[
-0.01491837,
-0.04126322,
4.4e-7
],
[
0.01438659,
-0.0302973,
4.5e-7
],
[
-0.00327043,
-0.04807134,
2.9e-7
],
[
-0.00623264,
-0.02407972,
4.5e-7
],
[
0.00896548,
-0.03551936,
4.5e-7
],
[
-0.01377242,
-0.03598552,
4.6e-7
]
] |
[
[
-2.5937542691233013e-27,
-1.8999137442541702e-36,
0
],
[
-1.900365817636852e-36,
1.2621135721567797e-26,
9.47745978587271e-49
],
[
0,
9.47745978587271e-49,
4.236558515724037e-27
]
] | null | null | null | null | null | null | 1.879491
| 0.164534
| null |
CO_8476035329498685693494675
|
8476035329498685693494675790568524851179109434340640362333357909545578727800716691492707525719879313541995545975358225153027586139544085470526124586345128
|
220869992134361543872762819572184118537228605565430434277673773406162676389856115887792538628764537990221089181029351356899365483924956539581912380175926
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.307928507470706,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.8155846493663566,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1835"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1076775726468217914685494
|
10767757264682179146854945041835010825583224356938158407810462204157432644046536870158766864992946019911664346472194508039252552619693778763362630415546612
| 2025-04-16T16:04:50
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341955
|
[
[
0.00031488,
-0.00004063,
-1.3330437
],
[
0.01466242,
-0.01994276,
-0.01914098
],
[
-0.01401791,
-0.02016899,
-0.01916021
],
[
0.01048441,
0.02284205,
-0.01922032
],
[
-0.00984111,
0.02191802,
-0.01908072
],
[
0.00031101,
-0.00004338,
-0.00241337
],
[
0.02512572,
-0.00274048,
-0.01921063
],
[
0.00034748,
-0.00004111,
-0.0024323
],
[
-0.02387752,
-0.00216431,
-0.01909054
],
[
0.00034605,
-0.00004108,
-0.00134976
],
[
-0.00166235,
0.00119404,
-0.00071566
],
[
-0.00059902,
0.00113267,
-0.00016828
],
[
-0.00185315,
-0.00198509,
-0.00096957
],
[
-0.0003387,
-0.00021119,
0.0001539
],
[
0.00035234,
-0.00004617,
-0.00106501
],
[
-0.00321493,
0.00025801,
-0.00129432
],
[
0.10473196,
-0.00024272,
0.26709125
],
[
-0.00059822,
-0.00065931,
0.00037307
],
[
0.00095186,
-0.00004401,
-0.00059313
],
[
0.00118679,
-0.00192969,
0.00652026
],
[
-0.00024563,
-0.00135638,
0.00796048
],
[
0.00146785,
0.00164175,
0.00894946
],
[
-0.00060684,
0.00108356,
0.00541552
],
[
0.00094276,
-0.00004514,
-0.00019487
],
[
0.00267226,
0.00011815,
0.0082556
],
[
-0.00294133,
-0.00005062,
0.00387945
],
[
-0.0007913,
0.00017954,
0.00616315
],
[
-0.05216184,
0.03017334,
0.22290087
],
[
-0.00036928,
0.00958667,
0.00743406
],
[
0.05161178,
0.02982204,
0.22266479
],
[
0.00002922,
-0.05987084,
0.22278365
],
[
-0.00345705,
-0.00163843,
0.00028763
],
[
0.00242819,
-0.00167023,
0.00051269
],
[
-0.00850521,
-0.0046566,
0.00731318
],
[
0.00802637,
-0.00480654,
0.00755569
],
[
-0.00054193,
0.00343941,
0.00040049
],
[
0.00142654,
-0.00149185,
-0.00325164
],
[
0.00075299,
-0.02664546,
0.04420866
],
[
-0.00200299,
-0.00039979,
-0.00340457
],
[
-0.00123387,
0.00203167,
-0.00332673
],
[
-0.00200779,
-0.0006194,
0.00205976
],
[
0.00236412,
-0.00180933,
0.0020636
],
[
0.02187784,
0.01217324,
0.07790437
],
[
-0.0242281,
0.01439869,
0.0099445
],
[
-0.00085215,
0.00256436,
0.00207957
],
[
-0.00093336,
-0.00013048,
-0.0005754
],
[
0.00019052,
0.06838977,
0.04681211
],
[
0.0004438,
0.00101832,
0.00084549
],
[
-0.00123984,
-0.00075722,
0.00012543
],
[
0.00040687,
0.00078368,
0.00325736
],
[
-0.00003583,
-0.00045671,
0.00078687
],
[
-0.05919741,
-0.0342223,
0.03170712
],
[
0.05900426,
-0.03388805,
0.06225801
],
[
-0.00088865,
-0.00020611,
0.00201196
],
[
-0.06725542,
0.03842155,
0.05109961
],
[
-0.00018906,
0.00060346,
0.00107639
],
[
0.06645071,
0.03886021,
0.05094017
],
[
-0.00078229,
-0.07715547,
0.05101621
],
[
-0.00054908,
-0.00021619,
0.00204271
],
[
0.00033367,
-0.00021775,
0.00238071
],
[
-0.00085855,
-0.00034777,
0.00079337
],
[
0.00011109,
-0.00013451,
0.00137074
],
[
-0.00010908,
0.00055077,
0.00220961
],
[
0.02812936,
-0.01607619,
0.05413059
],
[
-0.00142972,
-0.00307448,
-0.00227406
],
[
-0.02862458,
-0.01661478,
0.05429509
],
[
0.00021874,
0.03281138,
0.05421426
],
[
0.00075772,
0.00107314,
0.00184384
],
[
-0.00222466,
0.00073231,
0.00167143
],
[
0.00769173,
0.00528832,
-0.00213865
],
[
0.00232729,
-0.00214717,
-0.00241651
],
[
-0.00102905,
-0.00167718,
0.00175403
],
[
-0.00641398,
0.00238361,
-0.0013406
],
[
0.10743609,
0.0571156,
0.1895644
],
[
-0.00138685,
0.00065805,
0.00186552
],
[
-0.0024033,
-0.00275255,
0.00024968
],
[
0.01334359,
0.00405659,
0.01139631
],
[
-0.00087187,
0.00428239,
0.00236646
],
[
0.12954674,
0.01231775,
0.15991729
],
[
0.24452006,
-0.07974753,
0.22503434
],
[
0.006431,
-0.00815077,
0.00687281
],
[
0.00023074,
-0.00003982,
0.39655589
],
[
-0.00076929,
-0.00048665,
-0.00093516
],
[
0.00162787,
-0.00040859,
-0.00088273
],
[
0.0014445,
-0.00156694,
0.00025781
],
[
-0.00046358,
-0.0001824,
-0.00209212
],
[
0.00032381,
-0.00004282,
-0.00123638
],
[
-0.00035322,
0.0016207,
0.00023749
],
[
0.00098919,
-0.00004217,
-0.00158392
],
[
0.0001416,
0.00078344,
-0.00206012
],
[
0.00168805,
-0.00006469,
-0.00215884
],
[
-0.00808952,
-0.06138045,
-0.02929107
],
[
0.00904778,
0.02087251,
-0.0033851
],
[
0.02208987,
0.02132842,
-0.01095854
],
[
-0.02178829,
-0.01591265,
-0.02174735
],
[
0.00170387,
-0.00002679,
-0.00207461
],
[
0.06456693,
0.02846165,
-0.0238409
],
[
-0.70256419,
0.01032676,
-1.07784501
],
[
0.03956088,
0.00653771,
-0.00873087
],
[
0.00032542,
-0.00004342,
0.00145345
],
[
0.00058688,
0.00392658,
0.00818303
],
[
0.00037882,
0.00405089,
0.00805929
],
[
-0.00310984,
-0.00267122,
0.00789083
],
[
0.00396952,
-0.00122983,
0.00836248
],
[
0.00022079,
-0.00004192,
-0.0005468
],
[
-0.00354357,
-0.00180182,
0.00795173
],
[
0.00108182,
-0.00004311,
-0.00079612
],
[
0.00331584,
-0.00249272,
0.0082996
]
] |
[
[
8.487642526760972e-28,
4.682262657463185e-27,
-3.725630491050879e-27
],
[
4.682261832713053e-27,
1.3165592106205998e-27,
9.096540070758913e-31
],
[
-3.725632615630909e-27,
9.096540070758913e-31,
-1.6393924664147096e-27
]
] | null | null | null | null | null | null | 1.333044
| 0.059472
| null |
CO_5114398287271923847361853
|
5114398287271923847361853830628468218603755066123511037168567862657992543586179537242857597563246175621170496486546785369914607205400555567095614387817707
|
7507264024548632488119728965364637409532829238335101195043401202958185784564544693090640120848092872195357479413590307067138419482104912076039851106200593
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3834423925235213
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
0.015449941371857949,
5.8032584142961,
8.127583370385832
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__120"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5089097325919119542276928
|
508909732591911954227692804078576026112477264354445717678086212443398625866783440324135305169211910120567119761839519304659123832071805697116685878359766
| 2025-04-16T17:50:51
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.494554
|
[
[
-1.86677403,
0.1008003,
-2.4e-7
],
[
0.15656373,
0.02624546,
-3e-7
],
[
-0.00473685,
0.01075701,
-4.9e-7
],
[
0.01525203,
0.03123918,
-6.4e-7
],
[
0.134174,
0.02872474,
-5.3e-7
],
[
0.03123883,
0.03116113,
-4.5e-7
],
[
-0.21715286,
0.47565457,
-4.6e-7
],
[
0.21285728,
0.46245329,
-4.5e-7
],
[
-0.01508035,
0.03788003,
-4.5e-7
],
[
-0.00907938,
0.03420665,
-4.6e-7
],
[
0.00702243,
0.02991985,
-4.6e-7
],
[
-0.00057285,
0.02877459,
-4.6e-7
],
[
-0.00338097,
0.02142352,
-4.5e-7
],
[
0.00909302,
0.03892466,
-4.5e-7
],
[
-0.00927197,
0.03859515,
-4.6e-7
],
[
0.05985446,
-0.02780671,
4.3e-7
],
[
-0.01803367,
-0.02111081,
4.5e-7
],
[
-0.02035314,
-0.02224676,
4.6e-7
],
[
-0.00602731,
-0.03741317,
4.5e-7
],
[
-0.02575273,
-0.04689763,
4.5e-7
],
[
0.3254212,
-0.02872112,
4.3e-7
],
[
0.09494771,
0.00506513,
4.5e-7
],
[
-0.11188797,
0.04777728,
4.6e-7
],
[
-0.01147111,
-0.02833212,
4.6e-7
],
[
-0.01135168,
-0.00087313,
4.5e-7
],
[
-0.00062549,
-0.0247282,
4.3e-7
],
[
-0.08998822,
0.04676493,
4.5e-7
],
[
0.08541418,
0.05575864,
4.6e-7
],
[
0.00983492,
-0.03101844,
4.6e-7
],
[
-0.00680842,
-0.03679054,
4.5e-7
],
[
-0.02932351,
-0.07226972,
-4.5e-7
],
[
0.0201308,
0.01550149,
-4e-7
],
[
0.00511791,
0.03725265,
-4.6e-7
],
[
0.01332688,
0.03466318,
-4.6e-7
],
[
-0.02075867,
0.13670717,
-4.5e-7
],
[
-0.06616569,
0.15343136,
-4.5e-7
],
[
0.01987658,
0.70192308,
-4e-7
],
[
0.04099109,
0.07231878,
-4.6e-7
],
[
0.01689139,
0.03070339,
-4.6e-7
],
[
-0.02199047,
-0.04250675,
-4.5e-7
],
[
0.00899156,
0.04221459,
-4.5e-7
],
[
0.00713287,
0.01434613,
-4e-7
],
[
-0.01769606,
0.051099,
-4.6e-7
],
[
-0.00180111,
0.02291498,
-4.6e-7
],
[
0.00790287,
0.03685374,
-4.5e-7
],
[
0.69947921,
-0.2624193,
4.5e-7
],
[
-0.00428983,
0.00356222,
6e-7
],
[
-0.0086455,
-0.03604315,
4.6e-7
],
[
-0.01280333,
-0.04997238,
4.6e-7
],
[
0.60560347,
0.12755488,
4.6e-7
],
[
0.0032927,
-0.10105662,
4.3e-7
],
[
0.00546581,
-1.81153351,
-6e-8
],
[
0.00111284,
-0.11479289,
4.8e-7
],
[
0.00194659,
-0.03414231,
4.7e-7
],
[
0.01750913,
-0.05433921,
4.4e-7
],
[
-0.00793998,
-0.02686296,
4.6e-7
],
[
0.00530913,
-0.02120142,
6.1e-7
],
[
-0.00606017,
-0.03579472,
4.6e-7
],
[
-0.00125046,
-0.02582219,
4.5e-7
],
[
0.00531919,
-0.03847696,
4.6e-7
]
] |
[
[
-4.735790078726419e-25,
3.57941577402309e-27,
0
],
[
3.57941577402309e-27,
5.954471247504479e-25,
7.581967828698168e-48
],
[
0,
7.581967828698168e-48,
4.2368725418997924e-27
]
] | null | null | null | null | null | null | 1.869494
| 0.164656
| null |
CO_8273916683378246876840816
|
8273916683378246876840816593438701020672629759082723714275174096058529385747103605178200545329328383859074379704722154858271506661650560220816311760898342
|
1185407207977234287007048571792929905522300258144546631620776014171053255582709104362915956775579601021182495345516254155312252391385230717578652062987278
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.875584615146771,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1165"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5095415221436319561403372
|
5095415221436319561403372177301413818090608377907551502841590903165614396386158606556337865599771805371526937931812982639926711228021286358208250862319121
| 2025-04-16T21:12:44
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.244255
|
[
[
0.06391729,
-1.15792116,
-7.4e-7
],
[
0.02093352,
0.02444513,
-5.2e-7
],
[
0.02077317,
0.00038999,
-5.2e-7
],
[
0.00974391,
-0.00045262,
-5.2e-7
],
[
0.05909982,
-0.12897831,
-4.1e-7
],
[
-0.00775609,
-0.00064555,
-5.2e-7
],
[
0.02261439,
0.00737489,
-5.2e-7
],
[
0.05119085,
0.01038287,
-5.2e-7
],
[
-0.14238772,
-0.34921308,
-4.1e-7
],
[
-0.00195233,
0.00141534,
-5.2e-7
],
[
0.00047657,
0.00645518,
-5.2e-7
],
[
0.0748254,
0.02093023,
-5.2e-7
],
[
0.01833455,
-0.01416433,
-4.1e-7
],
[
0.02759391,
0.00236486,
-5.2e-7
],
[
0.00249416,
0.00085131,
-5.2e-7
],
[
0.02506412,
0.02316988,
-5.2e-7
],
[
-0.01311565,
0.29636578,
5e-7
],
[
-0.01855171,
-0.00716449,
4.9e-7
],
[
-0.02262065,
-0.01119455,
5e-7
],
[
-0.00795516,
-0.03811636,
4.9e-7
],
[
-0.05722149,
0.01527292,
5.2e-7
],
[
0.00733561,
-0.00234012,
5.2e-7
],
[
-0.02155194,
-0.00437551,
5.2e-7
],
[
-0.04868438,
-0.15109651,
5.2e-7
],
[
-0.07408226,
-0.00174547,
5.2e-7
],
[
-0.00024925,
-0.00735588,
5.2e-7
],
[
0.0011773,
0.00564496,
5.2e-7
],
[
0.1421992,
-0.34886532,
5.2e-7
],
[
-0.01520487,
0.03035158,
5.2e-7
],
[
-0.02719882,
-0.00655911,
5.2e-7
],
[
-0.0041287,
-0.00475034,
5.2e-7
],
[
-0.03207886,
-0.03976664,
5.2e-7
],
[
-0.25202286,
0.33757536,
-4.2e-7
],
[
0.07269789,
0.0128396,
-5.2e-7
],
[
-0.00183869,
0.01573611,
-5.2e-7
],
[
0.00218148,
0.03615149,
-5.2e-7
],
[
0.0103157,
-1.01637958,
-4.2e-7
],
[
0.00515926,
0.00414958,
-5.2e-7
],
[
-0.00261669,
0.01389923,
-5.2e-7
],
[
0.00090564,
0.02584769,
-5.2e-7
],
[
-0.00111532,
-0.38233027,
-4.2e-7
],
[
0.03909301,
0.06416314,
-5.2e-7
],
[
0.00699007,
0.01136731,
-5.2e-7
],
[
-0.02960969,
0.03809756,
-5.2e-7
],
[
0.06227683,
0.13925065,
-4.1e-7
],
[
-0.02401001,
-0.02810866,
-5.2e-7
],
[
0.01092576,
0.02068341,
-5.2e-7
],
[
0.01191758,
-0.01621324,
-5.2e-7
],
[
-0.06444424,
0.17809789,
3.9e-7
],
[
0.02622997,
-0.04242042,
5.2e-7
],
[
-0.01311838,
-0.01640128,
5.2e-7
],
[
-0.0131542,
-0.03686469,
5.2e-7
],
[
0.00080421,
2.23531775,
4.8e-7
],
[
0.00260898,
-0.00246201,
5.2e-7
],
[
-0.00666517,
-0.01460564,
5.2e-7
],
[
-0.01207503,
-0.02678669,
5.2e-7
],
[
-0.01114985,
0.06317719,
3.9e-7
],
[
0.01351855,
-0.0600181,
5.2e-7
],
[
0.00262012,
-0.01030179,
5.2e-7
],
[
-0.01966454,
-0.03578475,
5.2e-7
],
[
0.20511369,
0.32506391,
3.9e-7
],
[
-0.08134422,
-0.00054811,
5.2e-7
],
[
0.00017706,
-0.01965737,
5.2e-7
],
[
0.00625919,
0.01675517,
5.2e-7
]
] |
[
[
3.9916254237278027e-25,
4.978522431088015e-27,
6.50058966713009e-45
],
[
4.978523290270818e-27,
5.200188449993002e-26,
4.6562759927992605e-45
],
[
5.5272545471209647e-45,
4.6562759927992605e-45,
3.1447086627771963e-27
]
] | null | null | null | null | null | null | 2.235318
| 0.138086
| null |
CO_3439358762154617343225639
|
343935876215461734322563956262258352486905819954699704885031724491211203517073008807806570128673273585648384806728715488080429187332257601334183039171483
|
10796579366379287699001700554765663580779145245062771848238224562758050910858677234408963039468188888755602277644964159642641036676130435448572103190383631
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.826700441521929,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2241"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5104511359738050410313724
|
510451135973805041031372435410524718753043760808495027366897369903283906852859680990038284377403084684117296177056782521587034494844346343329606693713063
| 2025-04-16T16:28:54
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.494805
|
[
[
0.00870749,
1.80313931,
5e-8
],
[
0.00283645,
0.1129649,
-4.4e-7
],
[
0.00058535,
0.04014808,
-4.4e-7
],
[
0.00303539,
0.04676729,
-4.6e-7
],
[
-0.01449035,
0.11234071,
-4.8e-7
],
[
0.01225258,
-0.00038863,
-6.1e-7
],
[
-0.01407274,
0.01753245,
-4.6e-7
],
[
-0.00128972,
0.02554671,
-4.5e-7
],
[
0.00852188,
0.03788123,
-4.5e-7
],
[
-0.00588729,
0.03152647,
-4.6e-7
],
[
-0.20774735,
0.45484831,
-6.1e-7
],
[
0.2149491,
0.47254709,
-4.6e-7
],
[
-0.02695462,
0.02920151,
-4.6e-7
],
[
0.00626242,
0.03849936,
-4.5e-7
],
[
0.01405357,
0.03508521,
-4.5e-7
],
[
-0.08351202,
0.07196383,
4e-7
],
[
0.07319914,
0.03067243,
4.5e-7
],
[
-0.00142449,
-0.02105265,
4.6e-7
],
[
0.00859155,
-0.03559859,
4.5e-7
],
[
0.00256836,
-0.04389132,
4.5e-7
],
[
0.00860561,
-0.6944356,
4e-7
],
[
0.03028268,
-0.07143651,
4.5e-7
],
[
0.00193871,
-0.03519714,
4.6e-7
],
[
0.00282377,
-0.04322949,
4.6e-7
],
[
-0.04338983,
-0.0681217,
4.5e-7
],
[
0.10458469,
0.05611654,
4e-7
],
[
-0.1013791,
0.03994626,
4.5e-7
],
[
-0.0106057,
-0.02324825,
4.6e-7
],
[
0.00578896,
-0.03773563,
4.6e-7
],
[
0.00185602,
-0.02992914,
4.5e-7
],
[
0.08351815,
-0.0719628,
-3.9e-7
],
[
-0.0025515,
0.04389117,
-4.6e-7
],
[
-0.00858408,
0.03559801,
-4.6e-7
],
[
0.00140985,
0.02105082,
-4.6e-7
],
[
-0.07321506,
-0.03067221,
-4.5e-7
],
[
-0.10457854,
-0.05611556,
-3.9e-7
],
[
-0.00183918,
0.02992899,
-4.6e-7
],
[
-0.00578149,
0.03773505,
-4.6e-7
],
[
0.01059108,
0.02324643,
-4.6e-7
],
[
0.10136319,
-0.03994602,
-4.5e-7
],
[
-0.00859937,
0.69443617,
-4e-7
],
[
0.04340668,
0.06812156,
-4.6e-7
],
[
-0.00281629,
0.04322891,
-4.6e-7
],
[
-0.00195334,
0.03519532,
-4.6e-7
],
[
-0.03029861,
0.07143677,
-4.5e-7
],
[
0.20775497,
-0.45484904,
6e-7
],
[
-0.01403674,
-0.03508537,
4.5e-7
],
[
-0.00625627,
-0.03849852,
4.6e-7
],
[
0.02693872,
-0.02920127,
4.6e-7
],
[
-0.21496413,
-0.47254888,
4.6e-7
],
[
-0.01224511,
0.00038784,
6.1e-7
],
[
0.00590413,
-0.03152663,
4.5e-7
],
[
-0.00851572,
-0.03788039,
4.6e-7
],
[
0.00127382,
-0.02554646,
4.5e-7
],
[
0.01405811,
-0.01753427,
4.6e-7
],
[
-0.0086994,
-1.80313078,
-5e-8
],
[
0.01450715,
-0.11234084,
4.8e-7
],
[
-0.00302923,
-0.04676645,
4.7e-7
],
[
-0.00060125,
-0.04014784,
4.4e-7
],
[
-0.00285104,
-0.11296673,
4.4e-7
]
] |
[
[
-8.931757051034548e-25,
-6.187566143585446e-39,
0
],
[
-6.187566143585446e-39,
1.0465893263993988e-24,
9.47745978587271e-49
],
[
0,
7.581967828698168e-48,
4.2368964609913996e-27
]
] | null | null | null | null | null | null | 1.80316
| 0.164249
| null |
CO_7011325953283608249598460
|
7011325953283608249598460036336089401564211076510661379100538289121366121657424431167913232244086621809478505255453951239435923278223626462428818111407832
|
2630970444892595087885323458044058414319476327693236046798850563264683576738629304752772698287339320362166206293133322299725230313614083538884747784913328
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.24792854169029,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.154471717391178,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__284"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5099218976346340443178557
|
5099218976346340443178557125158448685738653664018286935272993466124615265967083650973732529230400199333609891652045255911723364473267155668482983826897579
| 2025-04-16T16:54:00
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.259296
|
[
[
0.08153745,
-1.17242558,
-7.4e-7
],
[
0.02360331,
0.04193955,
-5.2e-7
],
[
0.08153745,
-1.17242558,
-7.4e-7
],
[
0.02360331,
0.04193955,
-5.2e-7
],
[
0.02770385,
-0.00184962,
-4.1e-7
],
[
-0.00324623,
0.00188081,
-5.2e-7
],
[
0.02770385,
-0.00184962,
-4.1e-7
],
[
-0.00324623,
0.00188081,
-5.2e-7
],
[
0.02216506,
0.00728234,
-4.1e-7
],
[
0.02177569,
-0.00072226,
-5.2e-7
],
[
0.02216506,
0.00728234,
-4.1e-7
],
[
0.02177569,
-0.00072226,
-5.2e-7
],
[
0.0160897,
-0.00125744,
-4.1e-7
],
[
0.04559988,
0.00218297,
-5.2e-7
],
[
0.0160897,
-0.00125744,
-4.1e-7
],
[
0.04559988,
0.00218297,
-5.2e-7
],
[
-0.02957948,
0.30865797,
4.7e-7
],
[
-0.02130206,
-0.05467435,
4.7e-7
],
[
-0.02957948,
0.30865797,
4.7e-7
],
[
-0.02130206,
-0.05467435,
4.7e-7
],
[
-0.031226,
0.00683486,
5.2e-7
],
[
0.01190261,
-0.03026392,
5.2e-7
],
[
-0.031226,
0.00683486,
5.2e-7
],
[
0.01190261,
-0.03026392,
5.2e-7
],
[
-0.02187515,
-0.01476377,
5.2e-7
],
[
-0.02207453,
-0.00140291,
5.2e-7
],
[
-0.02187514,
-0.01476377,
5.2e-7
],
[
-0.02207453,
-0.00140291,
5.2e-7
],
[
-0.01248339,
0.00665446,
5.2e-7
],
[
-0.05437553,
-0.02957281,
5.2e-7
],
[
-0.01248339,
0.00665446,
5.2e-7
],
[
-0.05437553,
-0.02957281,
5.2e-7
],
[
-0.25755476,
0.41408216,
-5.2e-7
],
[
0.07211991,
0.00072917,
-5.2e-7
],
[
-0.25755476,
0.41408216,
-5.2e-7
],
[
0.07211991,
0.00072917,
-5.2e-7
],
[
0.00626029,
0.03687189,
-5.2e-7
],
[
0.00396095,
0.0009979,
-5.2e-7
],
[
0.00626028,
0.0368719,
-5.2e-7
],
[
0.00396095,
0.0009979,
-5.2e-7
],
[
0.00347472,
0.01021842,
-5.2e-7
],
[
0.00727146,
0.04248551,
-5.2e-7
],
[
0.00347472,
0.01021842,
-5.2e-7
],
[
0.00727146,
0.04248551,
-5.2e-7
],
[
0.07088198,
0.13557714,
-5.2e-7
],
[
-0.01418626,
0.01488925,
-5.2e-7
],
[
0.07088198,
0.13557714,
-5.2e-7
],
[
-0.01418626,
0.01488925,
-5.2e-7
],
[
-0.07569804,
0.09994082,
5.2e-7
],
[
0.01475807,
-0.02790155,
5.2e-7
],
[
-0.07569804,
0.09994082,
5.2e-7
],
[
0.01475807,
-0.02790155,
5.2e-7
],
[
-0.00343444,
-0.03378864,
5.2e-7
],
[
-0.00725647,
-0.00133246,
5.2e-7
],
[
-0.00343445,
-0.03378864,
5.2e-7
],
[
-0.00725647,
-0.00133246,
5.2e-7
],
[
-0.00622012,
-0.00757931,
5.2e-7
],
[
-0.00388757,
-0.04268184,
5.2e-7
],
[
-0.00622012,
-0.00757931,
5.2e-7
],
[
-0.00388757,
-0.04268184,
5.2e-7
],
[
0.20765353,
0.3312121,
5.2e-7
],
[
-0.07235843,
-0.04222088,
5.2e-7
],
[
0.20765353,
0.3312121,
5.2e-7
],
[
-0.07235843,
-0.04222088,
5.2e-7
]
] |
[
[
1.6598411006701152e-25,
5.206640425232404e-26,
5.5272545471209647e-45
],
[
5.206640836120578e-26,
1.8276628938258618e-25,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.144048361279351e-27
]
] | null | null | null | null | null | null | 1.175257
| 0.108561
| null |
CO_1605665506094926009838988
|
1605665506094926009838988692452386068411828891782618001334479669428482890377933398921217761282870708867527976183679664927660434356801218423851035651566098
|
4292461472377405928344230047753188746922498612255915910999272040011207229965417739406028936715469950759811514346187819861108262207773925918206768803244715
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0.030000037063057605,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__435"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1078211047149301340262518
|
1078211047149301340262518032761179612517119373401424665548416895810118538823629942826552824742132350310450461608321327191513099323102140328348021849759742
| 2025-04-16T15:44:21
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342416
|
[
[
0.00031562,
-0.00018281,
-1.33322201
],
[
0.01428476,
-0.02024185,
-0.01880075
],
[
-0.01437797,
-0.01984748,
-0.01897099
],
[
0.01000091,
0.02237461,
-0.01897126
],
[
-0.0100706,
0.02275544,
-0.01911743
],
[
0.00029552,
-0.00017229,
-0.00274787
],
[
0.02467231,
-0.00224819,
-0.01880097
],
[
0.00029605,
-0.00017081,
-0.0029054
],
[
-0.02474204,
-0.00265616,
-0.01911765
],
[
-0.06953855,
0.04014792,
-0.05456188
],
[
0.07000237,
0.04047363,
-0.05361162
],
[
-0.00023084,
0.00037743,
-0.00120744
],
[
-0.00044095,
0.00001032,
-0.00120755
],
[
0.00050575,
0.00029921,
-0.00086805
],
[
0.00016217,
-0.0000953,
-0.00184692
],
[
-0.00005015,
-0.08085888,
-0.05361196
],
[
0.0002825,
-0.00016297,
-0.00138408
],
[
-0.00000619,
-0.00058742,
-0.00086827
],
[
0.02710108,
-0.015647,
-0.05135037
],
[
-0.02919112,
-0.01699134,
-0.05045862
],
[
0.00232419,
-0.00410365,
-0.00130496
],
[
0.0047173,
0.00003815,
-0.00130509
],
[
-0.00221742,
-0.00291486,
-0.00091567
],
[
-0.00227318,
0.00131075,
-0.00177366
],
[
0.00011921,
0.0337777,
-0.05045895
],
[
-0.00130769,
0.00075512,
-0.00151646
],
[
0.0014157,
0.00337794,
-0.00091589
],
[
-0.05177502,
0.02989219,
0.22229924
],
[
0.00003765,
0.00974282,
0.00781187
],
[
0.05151035,
0.0298024,
0.22288503
],
[
-0.00005458,
-0.05950857,
0.22288469
],
[
-0.00322394,
-0.00162141,
0.00063246
],
[
0.00305401,
-0.00176311,
0.00003075
],
[
-0.00841735,
-0.00490489,
0.00781174
],
[
0.00839877,
-0.00485069,
0.00720789
],
[
-0.00020767,
0.00360284,
0.00063269
],
[
0.00044413,
-0.00025661,
-0.009415
],
[
-0.00204213,
0.00307849,
-0.00760926
],
[
0.00136569,
0.00257523,
-0.012366
],
[
-0.00154752,
-0.00246856,
-0.01236635
],
[
0.00123355,
-0.00317133,
-0.00731165
],
[
0.00008757,
-0.00005042,
0.00081038
],
[
-0.00368578,
0.00022841,
-0.00760938
],
[
0.000096,
-0.0000571,
0.00048841
],
[
0.00336334,
0.00051752,
-0.00731143
],
[
-0.00060327,
0.00034782,
-0.30613225
],
[
0.00126568,
-0.00070593,
0.00189432
],
[
-0.00090142,
-0.00000595,
0.0000773
],
[
-0.00044571,
0.00078541,
0.00007695
],
[
0.0004447,
0.00146678,
0.00168867
],
[
-0.00022674,
0.00013105,
0.00169282
],
[
0.00124553,
-0.00074404,
0.00189419
],
[
-0.00042425,
0.00024327,
0.00187688
],
[
-0.00104778,
-0.00111838,
0.00168889
],
[
-0.06706021,
0.03871705,
0.05092705
],
[
-0.00039766,
0.00039189,
0.00141369
],
[
0.06722416,
0.03904477,
0.05000394
],
[
-0.00020184,
-0.07773841,
0.0500043
],
[
-0.0001115,
-0.00049518,
0.00102527
],
[
0.00008719,
-0.0000502,
0.00152935
],
[
-0.00053687,
0.00014755,
0.00141382
],
[
-0.00006322,
0.00003484,
0.00205913
],
[
0.00037321,
0.00034428,
0.00102503
],
[
0.02843383,
-0.01641646,
0.05414859
],
[
0.00216548,
-0.00414475,
0.0013301
],
[
-0.03083321,
-0.01780046,
0.05316154
],
[
-0.00000109,
0.03560435,
0.05316189
],
[
0.00120353,
0.00345653,
0.00098319
],
[
-0.00142948,
0.00082544,
0.00167194
],
[
0.00467354,
0.00019614,
0.00133022
],
[
-0.00250855,
0.00144665,
0.00188644
],
[
-0.00239156,
-0.00277042,
0.00098297
],
[
0.00015353,
-0.00008925,
1.24392155
],
[
-0.01571054,
-0.02006121,
0.01868769
],
[
0.01532373,
-0.02045803,
0.01853456
],
[
0.02537876,
-0.00304001,
0.01853478
],
[
-0.02575932,
-0.00344705,
0.01882999
],
[
0.00015325,
-0.00008834,
0.00295836
],
[
0.00951946,
0.02363536,
0.01868795
],
[
0.00014812,
-0.00008718,
0.00283003
],
[
-0.00989428,
0.02403188,
0.01882977
],
[
-0.00046821,
0.00027016,
0.39770857
],
[
-0.0009506,
-0.00003505,
-0.00033173
],
[
0.00165766,
-0.00073118,
-0.00211173
],
[
0.00146339,
-0.00107086,
-0.0021116
],
[
-0.00098642,
-0.00143266,
-0.00191189
],
[
-0.0002506,
0.00014301,
-0.00200259
],
[
-0.00044509,
0.00084256,
-0.00033137
],
[
-0.00007473,
0.00004328,
-0.00177911
],
[
0.00074757,
0.00157077,
-0.00191167
],
[
-0.05874286,
0.033915,
-0.22019237
],
[
0.05880417,
0.03384531,
-0.22071625
],
[
0.00017503,
0.00973384,
-0.00801168
],
[
-0.0083409,
-0.00501938,
-0.00801155
],
[
-0.00004124,
0.00358852,
-0.00061856
],
[
0.00860919,
-0.00497218,
-0.00743647
],
[
0.00009103,
-0.06784664,
-0.22071582
],
[
0.00326352,
-0.00188407,
-0.00004076
],
[
-0.00312831,
-0.00175837,
-0.00061835
],
[
0.000369,
-0.00021322,
0.00634309
],
[
0.00188276,
0.00274924,
0.0125312
],
[
-0.00201818,
0.00309888,
0.00742016
],
[
-0.00369145,
0.00019747,
0.00742028
],
[
0.00368272,
0.00047503,
0.00710037
],
[
0.0002353,
-0.00013752,
-0.0006603
],
[
-0.00143968,
-0.00300337,
0.01253153
],
[
0.00023594,
-0.00013609,
-0.00095725
],
[
0.00143003,
-0.00342668,
0.00710059
]
] |
[
[
1.1282858435772936e-27,
-2.3043518224293735e-33,
4.958002677132656e-41
],
[
-2.3043518224293735e-33,
1.0794548045774936e-27,
-9.684365053696036e-42
],
[
4.958002677132656e-41,
-9.818868215231158e-42,
-3.4901853612082185e-27
]
] | null | null | null | null | null | null | 1.333222
| 0.058534
| null |
CO_4776665789504203500943768
|
4776665789504203500943768383132713809287586968630274186149982005864506962495499372556340187148309854394311372088254455613812622652480407868901691650974733
|
5922355558326776103307953817329092660749263249369423287423009639995859247887239620866134691789388160886887491967601073350065806888667297760992013037871495
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3834423925235213
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.596628899541429
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__667"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1029675058128501831383036
|
10296750581285018313830367091545906612069326589230755168714584221694301310393057072542728809464806133311690096622301057620849098969380269622681701040046114
| 2025-04-16T20:43:32
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.262516
|
[
[
0.31464657,
-1.16426348,
-0.03918132
],
[
0.02360562,
0.02387856,
0.00113804
],
[
0.06068748,
-0.0025159,
-0.00204425
],
[
0.52557407,
0.02220798,
0.12522005
],
[
0.00088445,
-0.0168854,
-0.01696711
],
[
0.03682545,
0.01396293,
0.00021272
],
[
0.03120978,
0.00204712,
0.00073794
],
[
0.0042065,
-0.00178145,
0.00130346
],
[
0.02603915,
0.00082455,
-0.0005186
],
[
0.0193211,
0.00057597,
-0.00014295
],
[
0.02474676,
0.01025815,
0.00001608
],
[
0.02834715,
0.0023428,
-0.00021093
],
[
0.02550582,
0.01150905,
-0.01754375
],
[
0.05190946,
-0.00848895,
0.00023407
],
[
-0.00589587,
0.0083808,
0.00076071
],
[
0.03788231,
0.00715981,
0.00132567
],
[
-0.07516192,
0.31904504,
-0.01448
],
[
-0.022461,
-0.01164353,
0.0003467
],
[
-0.06330009,
-0.01335415,
-0.01528346
],
[
-1.24137061,
-0.05082064,
-0.29711566
],
[
-0.00573672,
0.0049492,
-0.000499
],
[
-0.03532992,
0.00652207,
-0.00054263
],
[
-0.03044588,
-0.01375687,
-0.00056518
],
[
0.00249414,
-0.03564894,
0.00669118
],
[
-0.02700285,
-0.0217905,
0.00011373
],
[
-0.01895669,
-0.00476148,
-0.00002135
],
[
-0.02326973,
0.00365169,
0.00011817
],
[
-0.02923717,
-0.00022183,
0.00017583
],
[
-0.02379154,
0.00975225,
-0.00049699
],
[
-0.05267235,
-0.01590024,
-0.00055165
],
[
0.00680921,
0.00551413,
-0.00057263
],
[
-0.0458885,
-0.02196058,
0.00706913
],
[
-0.0403365,
0.53026963,
0.13569295
],
[
0.0722401,
0.01523991,
0.00019374
],
[
-0.00370669,
0.03767843,
0.00146257
],
[
0.0771641,
-0.00288667,
-0.00418765
],
[
0.01141849,
0.04456746,
0.00001578
],
[
-0.00382985,
-0.00341209,
0.00114508
],
[
-0.00259565,
0.02082952,
0.00003273
],
[
0.01236759,
0.03200699,
-0.00025512
],
[
0.00184474,
0.02285145,
0.0014145
],
[
0.0140694,
0.04165233,
0.0000286
],
[
0.00521133,
0.01531574,
-0.00001243
],
[
-0.00298049,
0.02686512,
-0.0001081
],
[
0.05086568,
0.11123513,
-0.0052859
],
[
-0.01796455,
0.0265263,
-0.00034182
],
[
0.02540815,
0.0312976,
-0.00010665
],
[
-0.0095263,
-0.00004394,
0.00012431
],
[
-0.07786193,
0.12550608,
-0.00499581
],
[
-0.00462037,
-0.04234123,
-0.00022483
],
[
-0.00007593,
-0.03508961,
-0.0001026
],
[
-0.00064673,
0.00196722,
0.00015653
],
[
0.0024614,
-0.03898583,
0.00139725
],
[
-0.00958205,
0.00369311,
0.00002876
],
[
-0.00965339,
-0.02271449,
-0.00000971
],
[
-0.00091757,
-0.03202285,
-0.00009532
],
[
-0.01261576,
-0.02080431,
0.00011799
],
[
0.00490049,
-0.03972785,
0.00122098
],
[
0.00135006,
-0.01558337,
0.00002802
],
[
-0.01123973,
-0.02938987,
-0.00028491
],
[
0.41554823,
0.21066251,
0.13670551
],
[
-0.05851064,
-0.05578312,
-0.00004171
],
[
-0.00323915,
-0.0310051,
0.00147393
],
[
0.05487934,
0.00283765,
-0.00391269
]
] |
[
[
2.5058875007937887e-25,
3.842040386850361e-27,
2.0125516421316054e-30
],
[
3.842041109719831e-27,
1.0021429849101953e-25,
1.3907076394398805e-34
],
[
2.01254694481764e-30,
1.3907076394398805e-34,
3.343106722559527e-27
]
] | null | null | null | null | null | null | 1.277443
| 0.101429
| null |
CO_1293247916781879708306016
|
12932479167818797083060162224609487197276243117354367809579155461810925574738394082343418155958778126910739347153100882593032859547302853946188501124329286
|
9004838092985951874629072636645056850564014997558994975836710833597142372222013563709442163849935186352721537108612644541128939229276455226306391370944529
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.766679743123646,
0,
10.074740085
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1715"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1077384406276099709521197
|
10773844062760997095211972940998077459012794632548621189909276899826053170278131467644783497010717869012702159894571981627538852231051286023604393318012916
| 2025-04-16T15:14:02
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.252164
|
[
[
-2.24874356,
0.00203299,
-0.00003174
],
[
-0.05147207,
0.00049445,
0.00001116
],
[
0.0297762,
-0.00323478,
0.00009809
],
[
-0.05347583,
0.00090776,
-0.0013949
],
[
0.02384107,
0.00804104,
-0.0011722
],
[
0.03530114,
0.02126491,
-0.00002698
],
[
-0.02007511,
-0.01007838,
0.00025308
],
[
0.03877844,
0.00546048,
-0.00000962
],
[
0.00455403,
-0.00375104,
0.00001057
],
[
0.02043403,
-0.00033284,
-0.00139621
],
[
-0.04848754,
-0.03707878,
0.00576068
],
[
-0.19410321,
0.12588878,
-0.14253724
],
[
0.03449217,
-0.00831722,
0.00027341
],
[
0.02858613,
-0.02344558,
0.00011285
],
[
-0.01112821,
0.02017675,
-0.00009993
],
[
0.04457072,
-0.04415994,
0.00409383
],
[
1.03444916,
0.00147528,
0.00000907
],
[
0.04893963,
-0.00031944,
-0.00002367
],
[
-0.02928346,
-0.00043146,
-0.0014113
],
[
0.37531979,
0.00353771,
0.00010406
],
[
-0.02436915,
0.00684575,
-0.00002906
],
[
-0.03335462,
0.01306993,
-0.00115475
],
[
0.02058353,
-0.01084993,
-0.00006422
],
[
-0.04224096,
0.02456381,
0.00027225
],
[
-0.00717794,
-0.00156105,
-0.00141527
],
[
-0.02087507,
0.00175091,
-0.00008198
],
[
-0.23311872,
-0.13873996,
-0.13605334
],
[
-0.07832786,
0.03491225,
0.00422761
],
[
-0.03531246,
-0.00473691,
0.00009073
],
[
-0.02732539,
-0.01279532,
0.00024949
],
[
0.02712025,
0.04975518,
0.0058157
],
[
-0.03221237,
-0.03450238,
-0.00015727
],
[
0.34974369,
-0.15139764,
0.00054055
],
[
0.1204936,
0.07184474,
0.00002103
],
[
-0.01060356,
0.01650984,
0.00053713
],
[
0.01419591,
0.00858929,
-0.00035896
],
[
-0.00169143,
0.00779346,
0.00051702
],
[
0.00422656,
-0.00057325,
-0.0001112
],
[
-0.0003194,
0.0057784,
0.0005192
],
[
-0.01151601,
0.0174884,
0.01484701
],
[
0.00538217,
0.00479614,
-0.00689732
],
[
-0.00226548,
0.00409344,
-0.00018792
],
[
0.00207176,
0.01387826,
-0.00687403
],
[
0.66578424,
0.03790094,
0.29599615
],
[
-0.01844601,
0.07714083,
0.00056343
],
[
-0.00892689,
0.06944575,
-0.00011037
],
[
0.02171936,
0.00947008,
0.00047752
],
[
-0.03022935,
0.01141467,
0.01484199
],
[
-0.01749009,
-0.06458024,
-0.00024197
],
[
-0.01090428,
-0.06557604,
0.00013598
],
[
0.02078881,
-0.01711648,
-0.00023665
],
[
-0.01725087,
-0.00891294,
-0.00117874
],
[
0.01683505,
-0.01424357,
0.01726468
],
[
-0.00258067,
-0.00054315,
0.00051695
],
[
0.01123839,
0.00058197,
0.01711998
],
[
0.02588095,
-0.01440039,
0.03672888
],
[
-0.00900758,
-0.00179166,
-0.00128209
],
[
0.01024014,
-0.00301361,
0.00020339
],
[
-0.0059007,
-0.01733709,
-0.00125161
],
[
-0.1794636,
-0.02740714,
-0.11686289
],
[
0.35062422,
0.13934385,
-0.00072583
],
[
0.12155319,
-0.07566315,
-0.00001546
],
[
-0.00816856,
-0.00888538,
-0.00072711
],
[
0.01832367,
-0.01047132,
0.00190833
]
] |
[
[
5.538343985147111e-26,
-1.7112868730801357e-27,
3.1260233290787416e-31
],
[
-1.7112864514803176e-27,
4.276325332400299e-25,
4.6146795199946497e-35
],
[
3.1260233290787416e-31,
4.613921316449422e-35,
3.3426923241319306e-27
]
] | null | null | null | null | null | null | 2.248744
| 0.123352
| null |
CO_9193902672612474816858277
|
9193902672612474816858277437141945898201066206023912226446629176902320567355436453984458718574647454403441684331740421913779319368712369970351565383920428
|
12236044706121522328278655027711379081330614185052859854853764462925984910384973112883553830553883510764748968288918310984436238822175721304993999040906893
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0663102984780708,
0,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.322547585461342,
7.929321001415014,
10.025259915000001
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__428"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5106779943629840411930006
|
5106779943629840411930006013412615745222592717594038495899069131193146448139516359899759904399702774904892800272040769048162374254811488371283752617411766
| 2025-04-16T17:39:34
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341406
|
[
[
-1.32184721,
0.0368653,
0.02580684
],
[
0.1042174,
-0.02108321,
-0.01473558
],
[
0.09786682,
0.02083729,
0.01489392
],
[
0.00076985,
-0.0788381,
0.0255757
],
[
0.00098897,
0.07973821,
-0.02498533
],
[
0.00232507,
-0.00012151,
0.00012628
],
[
0.0001955,
-0.03661029,
0.01011128
],
[
0.00343937,
0.00003483,
0.00008945
],
[
0.00057787,
0.03634908,
-0.00939727
],
[
0.00318584,
-0.00017563,
0.00044108
],
[
-0.00065395,
-0.00194444,
0.00089018
],
[
-0.00064462,
0.00185924,
-0.00086437
],
[
-0.00046612,
0.00126764,
0.0276473
],
[
-0.00088268,
-0.00176584,
-0.02796038
],
[
-0.00121701,
-0.00005275,
0.00012995
],
[
0.00137097,
0.00254714,
0.00479861
],
[
-0.00168612,
-0.00001316,
0.00004679
],
[
0.00137085,
-0.00254074,
-0.00458591
],
[
0.00319016,
0.00018102,
-0.00049466
],
[
-0.0006852,
-0.00177591,
-0.00008533
],
[
-0.00061485,
0.00173855,
0.00017368
],
[
-0.00066853,
0.0017304,
-0.06780593
],
[
-0.00047523,
-0.00116165,
0.06899531
],
[
-0.00102776,
-0.00005351,
-0.00002863
],
[
0.00125574,
0.00262467,
-0.00046417
],
[
-0.00187469,
-0.00007271,
0.0000536
],
[
0.00123565,
-0.00261157,
0.00050681
],
[
0.36781499,
-0.09553184,
-0.0681361
],
[
0.01315069,
-0.00001986,
-0.00013859
],
[
0.3159916,
0.06187961,
0.04381557
],
[
0.20618461,
-0.00325462,
-0.00136709
],
[
-0.0064263,
-0.00205178,
-0.00345785
],
[
-0.00656544,
0.00240322,
0.00308818
],
[
0.01248092,
-0.00117188,
-0.00854574
],
[
0.01230143,
0.00153036,
0.0082189
],
[
-0.00419573,
0.00033153,
-0.00013377
],
[
0.01074222,
-0.00794917,
-0.00107474
],
[
-0.00023648,
0.00004914,
-0.00002769
],
[
0.0106748,
0.00784025,
0.00109078
],
[
-0.00787546,
0.00005147,
0.0000909
],
[
0.0013303,
-0.00050702,
0.00190071
],
[
0.00126411,
0.00050524,
-0.00184183
],
[
-0.00056586,
-0.00014964,
-0.00356184
],
[
-0.00061472,
0.00025606,
0.0038349
],
[
0.0021822,
0.0000304,
-0.00004147
],
[
-0.00291696,
-0.00003475,
-0.0009956
],
[
0.00038916,
0.00001571,
-0.00004101
],
[
-0.00290353,
-0.00011448,
0.00095098
],
[
0.20266503,
0.00083527,
-0.00236779
],
[
-0.00412056,
0.00145459,
-0.00122562
],
[
-0.00429468,
-0.00115879,
0.00136954
],
[
-0.00240941,
0.00164724,
0.00124273
],
[
-0.00239714,
-0.00157356,
-0.00148
],
[
-0.00089548,
0.00003328,
-0.0000457
],
[
-0.00103272,
0.00176556,
-0.02796076
],
[
-0.00136683,
0.0000509,
0.00012973
],
[
-0.00061575,
-0.00126794,
0.02764687
],
[
0.00303601,
0.00017702,
0.0004411
],
[
-0.00080532,
0.00194527,
0.00089003
],
[
-0.00079289,
-0.00185841,
-0.00086452
],
[
0.0012223,
0.00253993,
-0.00458563
],
[
0.00121985,
-0.00254795,
0.00479888
],
[
-0.00183593,
0.00001343,
0.00004653
],
[
-0.00062525,
0.00116143,
0.06899471
],
[
-0.00117759,
0.00005168,
-0.00002881
],
[
-0.00081814,
-0.00173064,
-0.06780653
],
[
0.00304034,
-0.00017971,
-0.00049417
],
[
-0.0008366,
0.00177672,
-0.00008552
],
[
-0.00076312,
-0.00173773,
0.00017349
],
[
0.00108711,
0.00261078,
0.00050712
],
[
0.0011046,
-0.00262548,
-0.00046386
],
[
-0.00202449,
0.00007293,
0.00005331
],
[
0.00083911,
-0.07973863,
-0.02498495
],
[
0.00217525,
0.00011966,
0.00012632
],
[
0.00062043,
0.07883835,
0.02557595
],
[
-1.32199854,
-0.03687695,
0.02581648
],
[
0.1040661,
0.02108484,
-0.01473541
],
[
0.09771865,
-0.02083699,
0.01489406
],
[
0.00042927,
-0.0363498,
-0.00939649
],
[
0.00004418,
0.03660895,
0.01011193
],
[
0.00328958,
-0.00003456,
0.00008938
],
[
0.20281496,
-0.00083315,
-0.00236652
],
[
-0.00396919,
-0.00145356,
-0.00122566
],
[
-0.00414643,
0.00115984,
0.00136951
],
[
-0.00275398,
0.00011438,
0.00095082
],
[
-0.00276683,
0.00003462,
-0.00099576
],
[
0.00053898,
-0.00001745,
-0.00004107
],
[
-0.00224603,
0.00157293,
-0.00147953
],
[
-0.00074568,
-0.0000329,
-0.00004588
],
[
-0.00226085,
-0.00164789,
0.00124321
],
[
0.20633437,
0.00325729,
-0.00136789
],
[
-0.00627491,
0.00205271,
-0.00345819
],
[
-0.00641719,
-0.0024023,
0.00308785
],
[
0.31613285,
-0.06187464,
0.0438109
],
[
0.36797382,
0.09553792,
-0.06814125
],
[
0.01330048,
0.00001831,
-0.00013901
],
[
0.01245245,
-0.00153114,
0.00821891
],
[
-0.00404593,
-0.00033122,
-0.00013418
],
[
0.01262955,
0.00117115,
-0.00854572
],
[
-0.00772563,
-0.00004983,
0.0000914
],
[
0.00148168,
0.00050793,
0.00190064
],
[
0.00141238,
-0.00050432,
-0.00184191
],
[
0.01082439,
-0.00784026,
0.00109062
],
[
0.01089228,
0.00794913,
-0.00107488
],
[
-0.00008664,
-0.00005088,
-0.00002777
],
[
-0.00046354,
-0.0002567,
0.00383526
],
[
0.00233202,
-0.00003002,
-0.00004166
],
[
-0.00041734,
0.00014901,
-0.00356149
]
] |
[
[
-5.867840251265391e-28,
-2.1484291819317398e-33,
2.365928953115306e-25
],
[
-2.1484291819317398e-33,
3.5375383022672776e-29,
6.4366304516400825e-40
],
[
2.365929742189413e-25,
6.41468741220483e-40,
8.192048175622908e-28
]
] | null | null | null | null | null | null | 1.322765
| 0.060434
| null |
CO_1081901250217060812685146
|
10819012502170608126851468142722562219235750772737232777971043913070575653057098111374794310233305943019439603176133721229488440578912382666071869045315386
|
5828497832578444230534652557130207373468518283362606298597880778359297838773027606942210605331352471955665893038676851747351267263076655789445799173285133
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.030001237627156497,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__184"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1029811182714668566777484
|
10298111827146685667774848185134849860543115801769481857143756743319712434425305225483995278353218736146382142240043857293911810997352263604978548844032426
| 2025-04-16T17:50:49
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.693444
|
[
[
0.00004093,
1.5e-7,
3.71781934
],
[
0.00424117,
9e-8,
-0.59350834
],
[
0.11657797,
1.3e-7,
2.17831984
],
[
-0.00022969,
1e-7,
-0.24919274
],
[
0.00018602,
9e-8,
-0.12769606
],
[
-0.0000192,
9e-8,
-0.39592296
],
[
0.00548159,
-1.1e-7,
-0.91636455
],
[
-0.04791849,
-1.2e-7,
-1.12695444
],
[
-0.08855077,
-1e-7,
-0.62322049
],
[
0.0110391,
-1e-7,
0.13766085
],
[
-0.00074822,
-1e-7,
0.20233896
],
[
-0.00010043,
-1.3e-7,
-2.20327942
]
] |
[
[
6.757854594389595e-30,
7.581967828698168e-48,
2.243824354897719e-30
],
[
7.581967828698168e-48,
6.034084349476575e-30,
6.7080398888911e-42
],
[
2.2437991019051085e-30,
6.7080398888911e-42,
-7.958803062827915e-26
]
] | null | null | null | null | null | null | 3.717819
| 1.040262
| null |
CO_1243083513457432935783647
|
12430835134574329357836471801687923255476152045953892628235273921881465707958193719910517132369650743011985749767528614416278683589029452523330799571234317
|
9902571082436883178668294144766998947307545912864083513229583788194319540301321125751907691527195563429659233458627685742755255828071316628762711307503364
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.42680804
]
] |
[
[
10.05,
10.05,
15.396867845224047
],
[
10.05,
10.05,
2.571194580771222
],
[
10.026201399,
10.05,
5.124063810539808
],
[
10.05,
10.05,
7.713463876015194
],
[
10.05,
10.05,
10.28459860077122
],
[
10.05,
10.05,
12.85573317125917
],
[
10.05,
10.05,
1.324845789730778
],
[
10.05,
10.05,
3.8959805144868045
],
[
10.05,
10.05,
6.4671152392428315
],
[
10.05,
10.05,
9.038249809730777
],
[
10.05,
10.05,
11.609384534486804
],
[
10.05,
10.05,
14.18051925924283
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__801"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1078661237769719515176231
|
10786612377697195151762314823860254252038469941655792547023139015833613094646271676368816023573974597967737153674902203659061694805726526379965417837070311
| 2025-04-16T17:27:47
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -1,086.533625
|
[
[
0.00607834,
-0.01370564,
0.00389385
],
[
-0.00027858,
-0.00132628,
0.00242968
],
[
0.00132242,
-0.0037946,
0.00052185
],
[
0.00092715,
-0.00139604,
0.00451283
],
[
-0.00166636,
0.00525201,
0.00390655
],
[
-0.00235632,
0.00580823,
-0.00777016
],
[
-0.00331078,
0.01826045,
0.0364041
],
[
-0.0045496,
-0.00842654,
-0.02814207
],
[
-0.00181798,
0.00575125,
-0.01291616
],
[
-0.00092054,
0.00194187,
0.00069961
],
[
0.00155906,
-0.00429391,
0.00091588
],
[
0.01105822,
-0.01906022,
-0.00789205
],
[
0.11308263,
-0.07011604,
0.04852509
],
[
0.00736985,
-0.00132783,
0.01622171
],
[
-0.00621325,
0.0047822,
0.00485066
],
[
-0.00111916,
0.00105577,
-0.00279065
],
[
0.00631378,
-0.00224202,
0.0044172
],
[
-0.00810815,
0.00321185,
-0.0703959
],
[
0.44027629,
-0.10628344,
0.56111907
],
[
-0.00922158,
0.00604293,
-0.01288487
],
[
0.00614687,
-0.00453035,
0.0012589
],
[
0.00283748,
-0.00125118,
-0.00476397
],
[
0.00842054,
-0.0052525,
0.01495034
],
[
0.20731442,
-0.04775385,
0.24202427
],
[
-1.34481528,
0.19200991,
-1.122934
],
[
-0.0768031,
-0.00354324,
0.08700627
],
[
-0.00466455,
0.00030491,
-0.00285601
],
[
0.0021911,
0.0006568,
0.00383
],
[
-0.01107578,
0.00043704,
0.00561107
],
[
-0.05900507,
0.0191859,
0.06385391
],
[
0.05766908,
0.00081769,
0.0226266
],
[
0.0024756,
-0.00045401,
-0.00804854
],
[
-0.00262538,
0.00021853,
0.00015721
],
[
0.00773582,
-0.00019059,
-0.0011229
],
[
0.01376816,
0.00460265,
-0.03484508
],
[
0.52736144,
0.02929793,
0.17923579
],
[
0.02450647,
-0.00444851,
-0.10235887
],
[
-0.00042946,
0.00439319,
0.01008309
],
[
-0.00627534,
-0.00412967,
0.00514248
],
[
-0.00158786,
-0.0008664,
-0.00315442
],
[
0.00785126,
0.00790787,
0.01038406
],
[
0.11627649,
0.0116028,
0.07760114
],
[
-0.02131234,
-0.0158046,
0.00021577
],
[
0.00006549,
0.00169795,
0.00515338
],
[
0.00609337,
0.00439461,
-0.0002413
],
[
0.00216738,
0.00171891,
-0.00653314
],
[
-0.00582252,
-0.00362964,
-0.00508923
],
[
-0.00932368,
-0.01153339,
0.01715457
],
[
-0.0012514,
-0.00652067,
-0.00729782
],
[
0.0003511,
0.00035905,
-0.00395853
],
[
0.0002808,
0.00165351,
0.00445321
],
[
-0.00042868,
-0.00197034,
0.00840175
],
[
0.00105211,
0.00083983,
0.00209952
],
[
0.00443916,
0.01426019,
0.00365606
],
[
0.00168406,
0.00506407,
0.00118461
],
[
-0.00023302,
0.00024964,
-0.00300349
],
[
-0.00036721,
-0.00107323,
-0.00105235
],
[
0.00054525,
0.0018831,
-0.00050718
],
[
0.00070772,
0.0017584,
-0.00319605
],
[
-0.00479513,
-0.01187129,
-0.00051465
],
[
-0.00013904,
0.00137306,
-0.00511428
],
[
-0.000546,
0.00134928,
0.00222969
],
[
0.00077795,
-0.00282055,
0.00204228
],
[
0.00048065,
-0.00117712,
0.00083362
],
[
-0.00073807,
0.00257178,
0.00244057
],
[
0.00056619,
-0.00202116,
0.00617924
],
[
0.00034555,
-0.00110686,
-0.00407228
],
[
0.00053034,
-0.00113208,
-0.00021464
],
[
-0.00107766,
0.00291192,
-0.00035675
],
[
-0.00048783,
0.00097205,
-0.00304179
],
[
0.00062386,
-0.00193431,
-0.00124126
],
[
-0.00067806,
0.00193941,
0.00033023
],
[
0.00282332,
-0.00228115,
0.0015394
],
[
0.0005699,
-0.00042867,
-0.0002605
],
[
-0.00139222,
0.0009645,
0.00208688
],
[
0.00212436,
-0.00175409,
0.00276382
],
[
0.00147834,
-0.00094441,
0.00014868
],
[
-0.00307513,
0.00202197,
0.0024639
],
[
-0.00304183,
0.00206844,
-0.00066423
],
[
-0.00041783,
0.0001667,
-0.00312139
],
[
0.00123164,
-0.00069012,
-0.00089506
],
[
-0.00242849,
0.00150965,
0.00008328
],
[
-0.00137497,
0.00071415,
-0.00346562
],
[
0.00277789,
-0.00174928,
-0.00071887
],
[
0.00032123,
0.0000412,
-0.00075983
],
[
-0.00167798,
-0.0001338,
0.00252409
],
[
0.00304039,
-0.00025723,
0.0021227
],
[
0.00129657,
0.00008631,
-0.00018994
],
[
-0.00216897,
-0.00006037,
0.00187914
],
[
0.00333223,
-0.00013653,
0.00321635
],
[
-0.00000139,
-0.00011054,
-0.00378349
],
[
0.00147368,
0.00018271,
-0.00069289
],
[
-0.0031006,
-0.00015267,
-0.00049318
],
[
-0.00105501,
-0.0001235,
-0.00317937
],
[
0.00191058,
0.00008633,
-0.00125685
],
[
-0.00336651,
-0.0002063,
0.00065121
],
[
-0.00293993,
-0.00220753,
0.00250999
],
[
0.00274726,
0.00161809,
0.00206163
],
[
0.00044333,
0.00032906,
-0.00010061
],
[
-0.00131117,
-0.00108753,
0.00209021
],
[
0.00242716,
0.00151356,
0.00258528
],
[
0.00166358,
0.00133694,
-0.00040002
],
[
0.00274006,
0.00218152,
0.00166261
],
[
-0.00272244,
-0.00176378,
-0.00134454
],
[
-0.00010556,
-0.00033701,
-0.00367883
],
[
0.0010406,
0.00099994,
-0.00179162
],
[
-0.0023037,
-0.00195509,
-0.00014585
],
[
-0.00118491,
-0.00117339,
-0.00342487
],
[
-0.00105364,
-0.00389046,
-0.00179741
],
[
-0.00053037,
-0.00208673,
0.00316039
],
[
0.00086204,
0.0023501,
0.00248238
],
[
0.00038997,
0.00155036,
0.00032019
],
[
-0.00029508,
-0.00197954,
0.00155446
],
[
0.00114079,
0.00456466,
0.00291095
],
[
0.00163373,
0.00508306,
-0.00511277
],
[
-3.4e-7,
0.001002,
-0.00079304
],
[
-0.00094858,
-0.00227995,
-0.00363109
],
[
-0.00012297,
-0.00097282,
-0.00554179
],
[
0.00042373,
0.00009742,
0.0002454
],
[
-0.0004814,
-0.00325666,
0.00593342
]
] |
[
[
3.337550268893793e-26,
4.063264600634152e-28,
-2.0848000087942558e-28
],
[
4.063266217232132e-28,
4.297973085033742e-27,
1.1490183735639216e-28
],
[
-2.0848000087942558e-28,
1.1490183735639216e-28,
-5.841640505224431e-28
]
] | null | null | null | null | null | null | 1.762492
| 0.03999
| null |
CO_1298758139677859675791440
|
12987581396778596757914400432779073961170596136354954171351022532269183537569218520285119030260761164182810437758037747327046717996685781590101794607101225
|
3406035826744470113119342170462176544789938085037580134212399068046231865732281059089895055729746298199260730019237758544402283721415957854695880629908567
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
14.82002754
]
] |
[
[
13.466866536000001,
10.410496715999999,
0
],
[
13.466866536000001,
10.410496715999999,
2.4700046394000914
],
[
13.466866536000001,
10.410496715999999,
4.940009130599908
],
[
13.466866536000001,
10.410496715999999,
7.41001377
],
[
13.466866536000001,
10.410496715999999,
9.880018409400092
],
[
13.466866536000001,
10.410496715999999,
12.350022900599908
],
[
13.026199161000001,
11.766737382,
0
],
[
13.026199161000001,
11.766737382,
2.4700046394000914
],
[
13.026199161000001,
11.766737382,
4.940009130599908
],
[
13.026199161000001,
11.766737382,
7.41001377
],
[
13.026199161000001,
11.766737382,
9.880018409400092
],
[
13.026199161000001,
11.766737382,
12.350022900599908
],
[
12.602408751000002,
12.350034960000002,
1.2350022455999081
],
[
12.602408751000002,
12.350034960000002,
3.705006885
],
[
12.602408751000002,
12.350034960000002,
6.175011524400092
],
[
12.602408751000002,
12.350034960000002,
8.645016015599907
],
[
12.602408751000002,
12.350034960000002,
11.115020655
],
[
12.602408751000002,
12.350034960000002,
13.585025294400092
],
[
11.448723624,
13.188239532,
1.2350022455999081
],
[
11.448723624,
13.188239532,
3.705006885
],
[
11.448723624,
13.188239532,
6.175011524400092
],
[
11.448723624,
13.188239532,
8.645016015599907
],
[
11.448723624,
13.188239532,
11.115020655
],
[
11.448723624,
13.188239532,
13.585025294400092
],
[
10.787162274000002,
13.4110416,
0.017803447284077397
],
[
10.763016144,
13.4110416,
2.4700046394000914
],
[
10.763016144,
13.4110416,
4.940009130599908
],
[
10.763016144,
13.4110416,
7.41001377
],
[
10.763016144,
13.4110416,
9.880018409400092
],
[
10.763016144,
13.4110416,
12.350022900599908
],
[
9.336981042000001,
13.411042404000002,
2.4700046394000914
],
[
9.336981042000001,
13.411042404000002,
4.940009130599908
],
[
9.336981042000001,
13.411042404000002,
7.41001377
],
[
9.336981042000001,
13.411042404000002,
9.880018409400092
],
[
9.336981042000001,
13.411042404000002,
12.350022900599908
],
[
9.336981042000001,
13.411042404000002,
14.82002754
],
[
8.65127316,
13.188241140000002,
1.2350022455999081
],
[
8.65127316,
13.188241140000002,
3.705006885
],
[
8.65127316,
13.188241140000002,
6.175011524400092
],
[
8.65127316,
13.188241140000002,
8.645016015599907
],
[
8.65127316,
13.188241140000002,
11.115020655
],
[
8.65127316,
13.188241140000002,
13.585025294400092
],
[
7.497587832000001,
12.350037372,
1.2350022455999081
],
[
7.497587832000001,
12.350037372,
3.705006885
],
[
7.497587832000001,
12.350037372,
6.175011524400092
],
[
7.497587832000001,
12.350037372,
8.645016015599907
],
[
7.497587832000001,
12.350037372,
11.115020655
],
[
7.497587832000001,
12.350037372,
13.585025294400092
],
[
7.073797422000001,
11.766739392000002,
2.4700046394000914
],
[
7.073797422000001,
11.766739392000002,
4.940009130599908
],
[
7.073797422000001,
11.766739392000002,
7.41001377
],
[
7.073797422000001,
11.766739392000002,
9.880018409400092
],
[
7.073797422000001,
11.766739392000002,
12.350022900599908
],
[
7.073797422000001,
11.766739392000002,
14.82002754
],
[
6.63313266,
10.410498123,
2.4700046394000914
],
[
6.63313266,
10.410498123,
4.940009130599908
],
[
6.63313266,
10.410498123,
7.41001377
],
[
6.63313266,
10.410498123,
9.880018409400092
],
[
6.63313266,
10.410498123,
12.350022900599908
],
[
6.63313266,
10.410498123,
14.82002754
],
[
6.633133464000001,
9.689503284,
1.2350022455999081
],
[
6.633133464000001,
9.689503284,
3.705006885
],
[
6.633133464000001,
9.689503284,
6.175011524400092
],
[
6.633133464000001,
9.689503284,
8.645016015599907
],
[
6.633133464000001,
9.689503284,
11.115020655
],
[
6.633133464000001,
9.689503284,
13.585025294400092
],
[
7.0738008390000005,
8.333262618000001,
1.2350022455999081
],
[
7.0738008390000005,
8.333262618000001,
3.705006885
],
[
7.0738008390000005,
8.333262618000001,
6.175011524400092
],
[
7.0738008390000005,
8.333262618000001,
8.645016015599907
],
[
7.0738008390000005,
8.333262618000001,
11.115020655
],
[
7.0738008390000005,
8.333262618000001,
13.585025294400092
],
[
7.497591249,
7.74996504,
2.4700046394000914
],
[
7.497591249,
7.74996504,
4.940009130599908
],
[
7.497591249,
7.74996504,
7.41001377
],
[
7.497591249,
7.74996504,
9.880018409400092
],
[
7.497591249,
7.74996504,
12.350022900599908
],
[
7.497591249,
7.74996504,
14.82002754
],
[
8.651276376,
6.911760468,
2.4700046394000914
],
[
8.651276376,
6.911760468,
4.940009130599908
],
[
8.651276376,
6.911760468,
7.41001377
],
[
8.651276376,
6.911760468,
9.880018409400092
],
[
8.651276376,
6.911760468,
12.350022900599908
],
[
8.651276376,
6.911760468,
14.82002754
],
[
9.336983856,
6.688958400000001,
1.2350022455999081
],
[
9.336983856,
6.688958400000001,
3.705006885
],
[
9.336983856,
6.688958400000001,
6.175011524400092
],
[
9.336983856,
6.688958400000001,
8.645016015599907
],
[
9.336983856,
6.688958400000001,
11.115020655
],
[
9.336983856,
6.688958400000001,
13.585025294400092
],
[
10.763018958,
6.688957596,
1.2350022455999081
],
[
10.763018958,
6.688957596,
3.705006885
],
[
10.763018958,
6.688957596,
6.175011524400092
],
[
10.763018958,
6.688957596,
8.645016015599907
],
[
10.763018958,
6.688957596,
11.115020655
],
[
10.763018958,
6.688957596,
13.585025294400092
],
[
11.44872684,
6.911758860000001,
0
],
[
11.44872684,
6.911758860000001,
2.4700046394000914
],
[
11.44872684,
6.911758860000001,
4.940009130599908
],
[
11.44872684,
6.911758860000001,
7.41001377
],
[
11.44872684,
6.911758860000001,
9.880018409400092
],
[
11.44872684,
6.911758860000001,
12.350022900599908
],
[
12.602412168,
7.7499626280000005,
0
],
[
12.602412168,
7.7499626280000005,
2.4700046394000914
],
[
12.602412168,
7.7499626280000005,
4.940009130599908
],
[
12.602412168,
7.7499626280000005,
7.41001377
],
[
12.602412168,
7.7499626280000005,
9.880018409400092
],
[
12.602412168,
7.7499626280000005,
12.350022900599908
],
[
13.026202578000001,
8.333260608000002,
1.2350022455999081
],
[
13.026202578000001,
8.333260608000002,
3.705006885
],
[
13.026202578000001,
8.333260608000002,
6.175011524400092
],
[
13.026202578000001,
8.333260608000002,
8.645016015599907
],
[
13.026202578000001,
8.333260608000002,
11.115020655
],
[
13.026202578000001,
8.333260608000002,
13.585025294400092
],
[
13.46686734,
9.689501877,
1.2350022455999081
],
[
13.46686734,
9.689501877,
3.705006885
],
[
13.46686734,
9.689501877,
6.175011524400092
],
[
13.46686734,
9.689501877,
8.645016015599907
],
[
13.46686734,
9.689501877,
11.115020655
],
[
13.46686734,
9.689501877,
13.585025294400092
]
] |
[
true,
true,
true
] |
C120
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 120
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1546"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1078994464645638098287040
|
10789944646456380982870401385534721292133089864448157183153036496672840560146340022130736209649115215831318126840003719606019273608709553518063136950834897
| 2025-04-16T18:36:30
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.259153
|
[
[
0.08232278,
-1.17599052,
-7.4e-7
],
[
0.02382721,
0.02182828,
-5.2e-7
],
[
0.02173117,
-0.00275905,
-6.3e-7
],
[
0.02213959,
0.02181313,
-5.2e-7
],
[
0.02748653,
-0.00896958,
-4.1e-7
],
[
-0.00352745,
-0.00017866,
-5.2e-7
],
[
0.02748653,
0.00896957,
-6.3e-7
],
[
-0.00352745,
0.00017866,
-5.2e-7
],
[
0.02173117,
0.00275905,
-4.1e-7
],
[
0.02213959,
-0.02181313,
-5.2e-7
],
[
0.08232277,
1.17599052,
-1.2e-7
],
[
0.02382721,
-0.02182828,
-5.2e-7
],
[
0.01665907,
-0.0079192,
-4.1e-7
],
[
0.04614741,
0.00018404,
-5.2e-7
],
[
0.01665907,
0.0079192,
-6.3e-7
],
[
0.04614742,
-0.00018405,
-5.2e-7
],
[
-0.03037053,
0.31502605,
5e-7
],
[
-0.0235565,
-0.0107819,
4.9e-7
],
[
-0.02151161,
0.00936826,
5e-7
],
[
-0.0202893,
-0.0415186,
5e-7
],
[
-0.03107907,
0.01134475,
5.2e-7
],
[
0.01226273,
0.02407783,
5.2e-7
],
[
-0.03107908,
-0.01134474,
5.2e-7
],
[
0.01226273,
-0.02407783,
5.2e-7
],
[
-0.02151161,
-0.00936826,
5e-7
],
[
-0.02028929,
0.0415186,
5e-7
],
[
-0.03037052,
-0.31502605,
4.9e-7
],
[
-0.0235565,
0.01078191,
5e-7
],
[
-0.0131236,
0.01155515,
5.2e-7
],
[
-0.05484208,
0.02403143,
5.2e-7
],
[
-0.01312361,
-0.01155515,
5.2e-7
],
[
-0.05484209,
-0.02403142,
5.2e-7
],
[
-0.26130083,
0.41321055,
-5.2e-7
],
[
0.06614509,
0.00199663,
-5.2e-7
],
[
0.00029816,
0.03282449,
-5.2e-7
],
[
-0.00129067,
-0.00203301,
-5.2e-7
],
[
-0.00122857,
0.03535834,
-5.2e-7
],
[
0.00018082,
-0.00208244,
-5.2e-7
],
[
-0.06822663,
-0.1003419,
-5.2e-7
],
[
0.0185499,
0.02882326,
-5.2e-7
],
[
0.00029503,
0.01206573,
-5.2e-7
],
[
0.00074394,
0.04627746,
-5.2e-7
],
[
0.2108351,
-0.33054331,
-5.2e-7
],
[
-0.0658557,
0.04068677,
-5.2e-7
],
[
0.06383841,
0.13619221,
-5.2e-7
],
[
-0.01824839,
0.01390845,
-5.2e-7
],
[
0.00081584,
0.00979391,
-5.2e-7
],
[
0.00017211,
0.04625168,
-5.2e-7
],
[
-0.06822662,
0.1003419,
5.2e-7
],
[
0.01854991,
-0.02882325,
5.2e-7
],
[
-0.00122856,
-0.03535834,
5.2e-7
],
[
0.00018083,
0.00208243,
5.2e-7
],
[
0.00029816,
-0.03282449,
5.2e-7
],
[
-0.00129066,
0.00203301,
5.2e-7
],
[
-0.26130082,
-0.41321055,
5.2e-7
],
[
0.06614509,
-0.00199663,
5.2e-7
],
[
0.00081585,
-0.00979391,
5.2e-7
],
[
0.00017212,
-0.04625167,
5.2e-7
],
[
0.06383841,
-0.1361922,
5.2e-7
],
[
-0.01824838,
-0.01390846,
5.2e-7
],
[
0.21083511,
0.3305433,
5.2e-7
],
[
-0.06585569,
-0.04068676,
5.2e-7
],
[
0.00029503,
-0.01206572,
5.2e-7
],
[
0.00074395,
-0.04627746,
5.2e-7
]
] |
[
[
1.6555678166721794e-25,
2.5589141421856307e-47,
6.50058966713009e-45
],
[
2.5589141421856307e-47,
1.827511716577738e-25,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.1440553179971888e-27
]
] | null | null | null | null | null | null | 1.178868
| 0.107856
| null |
CO_9629066409434850353061852
|
9629066409434850353061852629233023306140838524648295628063283148245371371538059770544354643931833554141569269449835681809451579824410431063085442219596043
|
10025779873711292656364196609913070894641937395788981906622270327787403488760107035634092128410944073930720984669273871766773272846551064625553460128578306
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.8630107029369425,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1756"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1029489010876815099941818
|
10294890108768150999418182967933604174937955345974483850440012977991102513690626730533414955714688855388673906740071544126835150213286993114805355656506248
| 2025-04-16T16:20:54
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.495403
|
[
[
-1.8383656,
0.10364359,
-2.3e-7
],
[
-0.06425718,
0.48083763,
-2.9e-7
],
[
0.21575866,
0.46653008,
-5e-7
],
[
-0.01303467,
0.0348632,
-6.5e-7
],
[
0.13406004,
0.02954359,
-5.3e-7
],
[
0.00689695,
0.02973275,
-4.6e-7
],
[
-0.00038004,
0.03733609,
-4.6e-7
],
[
-0.00367667,
0.02397817,
-4.5e-7
],
[
0.0092046,
0.03640462,
-4.5e-7
],
[
-0.00907968,
0.0303447,
-4.6e-7
],
[
0.00308885,
0.02740862,
-4.6e-7
],
[
0.00346808,
0.0119718,
-4.6e-7
],
[
-0.00732477,
0.00491106,
-4.5e-7
],
[
0.01296426,
0.03653933,
-4.5e-7
],
[
-0.00925287,
0.04201987,
-4.6e-7
],
[
0.06972294,
-0.02416232,
4.3e-7
],
[
0.0773451,
0.05535758,
4.5e-7
],
[
-0.11632777,
0.05387089,
4.6e-7
],
[
-0.01543186,
-0.03391523,
4.6e-7
],
[
-0.02547607,
-0.04989247,
4.5e-7
],
[
0.31315278,
-0.02821653,
4.3e-7
],
[
-0.09191952,
0.01059348,
4.5e-7
],
[
0.07637105,
0.05195841,
4.6e-7
],
[
0.00058967,
-0.0281976,
4.5e-7
],
[
-0.01150125,
-0.00099399,
4.5e-7
],
[
0.00189551,
-0.02817792,
4.3e-7
],
[
0.00202393,
-0.0344263,
4.5e-7
],
[
-0.00664694,
-0.02540357,
4.6e-7
],
[
0.007252,
-0.03444187,
4.6e-7
],
[
-0.00680316,
-0.03400949,
4.5e-7
],
[
-0.06512811,
-0.03859383,
-4.5e-7
],
[
0.02022142,
0.69008575,
-4e-7
],
[
0.04106693,
0.07226342,
-4.6e-7
],
[
0.0161033,
0.04321779,
-4.6e-7
],
[
-0.02389523,
0.14516993,
-4.5e-7
],
[
-0.01767071,
0.13283762,
-4.5e-7
],
[
0.01870746,
0.01658665,
-4e-7
],
[
-0.00772476,
0.05136832,
-4.6e-7
],
[
0.01100638,
0.02013599,
-4.6e-7
],
[
-0.01583889,
-0.05313068,
-4.5e-7
],
[
-0.00397474,
0.02817699,
-4.5e-7
],
[
0.00711711,
0.02532992,
-4e-7
],
[
-0.00464795,
0.03708302,
-4.6e-7
],
[
0.00093708,
0.02502557,
-4.6e-7
],
[
0.00518861,
0.03892888,
-4.5e-7
],
[
0.68741039,
-0.33972832,
4.3e-7
],
[
-0.005093,
-1.78341381,
-6e-8
],
[
0.00439851,
-0.11476848,
4.7e-7
],
[
-0.00715333,
-0.06229343,
4.7e-7
],
[
0.60031235,
0.11552382,
4.5e-7
],
[
0.00752595,
-0.02257388,
4.6e-7
],
[
0.00537081,
-0.02477478,
6.1e-7
],
[
-0.00329071,
-0.03602723,
4.6e-7
],
[
-0.00144231,
-0.02187599,
4.5e-7
],
[
0.0208781,
-0.04204321,
4.6e-7
],
[
0.00030654,
-0.02702333,
4.6e-7
],
[
0.00515356,
-0.02121439,
6.1e-7
],
[
-0.01427141,
-0.03595249,
4.6e-7
],
[
-0.00368437,
-0.02586954,
4.6e-7
],
[
0.00779465,
-0.03845844,
4.6e-7
]
] |
[
[
-4.717834649867499e-25,
3.6342108866546286e-27,
0
],
[
3.634211583214871e-27,
5.941575848917671e-25,
7.581967828698168e-48
],
[
0,
7.581967828698168e-48,
4.236855567115198e-27
]
] | null | null | null | null | null | null | 1.841285
| 0.158827
| null |
CO_1304806706480280563238399
|
13048067064802805632383991276543806739806523985289775950175385255297328110295388657637631329385817373490270199813379834926353407445711682215790074948470718
|
10416760189001179622318666510257450688919729570771874947723002055551703861304813983488771094117811458002882938567497605220061551085806043520069881873668298
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5966976412689746,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__982"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5107019894646232549519501
|
5107019894646232549519501876366494425634255263564762129943969066493199153244349276222905523418604198595478091666313203423264761185797201090570437895431901
| 2025-04-16T21:37:17
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.256008
|
[
[
0.01871372,
-0.00103963,
-0.35969147
],
[
0.04220252,
0.01855382,
-0.01803599
],
[
0.04519478,
-0.01378655,
0.00039635
],
[
0.01601084,
0.0018427,
-0.01800282
],
[
0.03133062,
-0.00235849,
0.00841893
],
[
-0.01559746,
0.01663213,
-0.00063491
],
[
0.25361738,
-0.39243409,
-0.0006595
],
[
0.0337315,
0.00278034,
-0.00063571
],
[
0.03027403,
0.00076231,
0.00021635
],
[
-0.01107723,
0.01135809,
0.00013864
],
[
-0.01453182,
-0.11373716,
-0.00002656
],
[
0.03228089,
-0.00348383,
0.00013466
],
[
0.01819642,
0.00235583,
0.00841043
],
[
0.04051296,
-0.01913406,
-0.00063958
],
[
0.04308656,
0.0099409,
-0.00066314
],
[
0.017715,
-0.00073619,
-0.00063462
],
[
-0.02414788,
0.00176574,
0.14192882
],
[
-0.04487292,
-0.01387161,
-0.00221268
],
[
-0.04238812,
0.01855957,
0.00143892
],
[
-0.01528231,
-0.00103673,
-0.04442131
],
[
-0.03354873,
0.00252884,
0.00155095
],
[
-0.25352698,
-0.3925887,
0.0008873
],
[
0.01551106,
0.01673206,
0.00029428
],
[
-0.03155832,
-0.00202635,
-0.02090632
],
[
-0.03227442,
-0.00347961,
-0.0002479
],
[
0.01452939,
-0.11373297,
0.00002
],
[
0.01105553,
0.01128031,
-0.00016663
],
[
-0.03025505,
0.00068812,
-0.00061742
],
[
-0.01741798,
-0.0005589,
0.00154857
],
[
-0.04286695,
0.0100187,
0.00089071
],
[
-0.04070735,
-0.01930805,
0.00029602
],
[
-0.01855757,
0.00194691,
-0.02089527
],
[
0.00267156,
0.02320534,
0.16916371
],
[
0.00401443,
0.00591785,
-0.0060782
],
[
-0.00005658,
0.09942994,
0.00169994
],
[
-0.00374396,
0.00615443,
0.00005187
],
[
-0.0000294,
0.02769888,
0.00004859
],
[
0.00539203,
0.02398755,
-0.00033312
],
[
0.00005933,
2.16682964,
0.00003613
],
[
-0.00535798,
0.02376121,
0.001437
],
[
0.00000837,
0.02726297,
0.00169116
],
[
0.01592524,
0.00681787,
-0.00012279
],
[
0.00002377,
0.09942977,
-0.0000122
],
[
-0.01588284,
0.00678401,
0.00003281
],
[
-0.00025358,
0.02263686,
-0.0060429
],
[
-0.01611812,
0.06059259,
0.00013149
],
[
-0.00008436,
0.01398628,
-0.00012517
],
[
0.01605536,
0.06102316,
-0.00032882
],
[
-0.00033524,
-0.02473213,
-0.0060399
],
[
0.02361717,
-0.00303519,
0.00012979
],
[
-0.00007862,
-0.43524258,
-0.00012583
],
[
-0.02375389,
-0.0033523,
-0.00032956
],
[
-0.00006487,
-0.02693304,
0.00169342
],
[
0.00207994,
-0.023039,
-0.00012753
],
[
0.00002675,
-0.87164653,
-0.00001397
],
[
-0.00211047,
-0.02287298,
0.00003527
],
[
-0.00002476,
-0.028879,
0.00005019
],
[
0.00452133,
-0.00832152,
-0.00033221
],
[
-0.00002139,
-0.09602231,
0.0000349
],
[
-0.00456253,
-0.00821414,
0.0014357
],
[
0.00267381,
-0.02025348,
0.16915858
],
[
-0.01611312,
-0.06113279,
-0.00604956
],
[
-0.00014091,
-0.01477794,
0.00170033
],
[
0.0163114,
-0.06149686,
0.00005185
]
] |
[
[
5.626506674469214e-26,
-1.9009069808749481e-35,
-7.668731128829402e-36
],
[
-1.9011168789550203e-35,
2.9167727155848273e-25,
2.2146480530408636e-39
],
[
-7.665293777410904e-36,
2.209645084934875e-39,
3.439672788488819e-27
]
] | null | null | null | null | null | null | 2.16683
| 0.114
| null |
CO_2176954591134926895076288
|
2176954591134926895076288821094656757999803828183692204197922090042675822700452299999523777953797985092680007928440525830506027227944874585101977537059906
|
781984038121012630141391662492427643207408253748249654990420294541625945063075913109603544419815697511212164608513827397582848532714766763580645150338204
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0,
10.080000054000001
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.452815594351955,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__309"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5112764868863801549105004
|
5112764868863801549105004373114936248321789971058240346613184373738713736376217489242559645938835012142529465769591479258770882172192835257265933288149884
| 2025-04-16T15:44:14
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.53805
|
[
[
-0.00032283,
0.03167182,
-0.41568791
],
[
0.00043972,
0.03203144,
-0.02376285
],
[
0.00006994,
0.0320945,
0.01354853
],
[
-0.00005805,
0.03185425,
-0.00196109
],
[
-0.00010046,
0.03173652,
-0.01510311
],
[
-0.000104,
0.03199991,
0.00155291
],
[
0.00006872,
0.03204929,
-0.00245919
],
[
-0.00004356,
0.03201816,
-0.00075795
],
[
0.00002581,
0.03191265,
-0.00005428
],
[
0.0000677,
0.03204572,
-0.00035776
],
[
-0.00022598,
0.03206913,
-0.00901055
],
[
0.00001455,
0.03751395,
-0.18411792
],
[
0.00007848,
0.03192341,
-0.01132152
],
[
0.0000368,
0.03193939,
0.00024463
],
[
0.00000431,
0.03207607,
-0.00005864
],
[
-0.00044679,
-0.0320307,
0.0237628
],
[
0.00031179,
-0.03167009,
0.41568677
],
[
0.00010014,
-0.03173806,
0.01510312
],
[
0.00007176,
-0.03185539,
0.00196112
],
[
-0.00006632,
-0.03209397,
-0.01354849
],
[
-0.00002169,
-0.03751324,
0.18411812
],
[
0.00021631,
-0.03206775,
0.00901055
],
[
-0.00000462,
-0.0320776,
0.00005867
],
[
-0.0000231,
-0.03194052,
-0.00024459
],
[
-0.00007485,
-0.03192287,
0.01132156
],
[
-0.00007579,
-0.03204854,
0.00245921
],
[
0.00009433,
-0.03199853,
-0.00155288
],
[
-0.000068,
-0.03204725,
0.00035779
],
[
-0.0000121,
-0.03191378,
0.00005432
],
[
0.00004718,
-0.03201762,
0.00075799
],
[
0.00535293,
0.03004594,
-0.19685555
],
[
-0.00508846,
0.02895272,
-0.18123442
],
[
0.00012836,
0.03193603,
0.01445128
],
[
-0.00008158,
0.03191686,
0.00040765
],
[
-0.00020799,
0.03197242,
0.00123354
],
[
-0.00023568,
0.0323767,
-0.01312554
],
[
-0.00008589,
0.03187613,
0.00250403
],
[
0.00010167,
0.03196723,
-0.001205
],
[
0.0000372,
0.03191012,
0.00242241
],
[
0.00016787,
0.03217993,
-0.01442012
],
[
-0.00002591,
0.0320394,
0.01440249
],
[
0.00000435,
0.03186714,
0.01485578
],
[
0.00006685,
0.03194403,
0.0001907
],
[
-0.00007399,
0.03198155,
-0.00008238
],
[
0.00003567,
0.03191074,
-0.00020211
],
[
-0.00533941,
-0.03004717,
0.19685559
],
[
0.0002116,
-0.03197189,
-0.00123352
],
[
0.00007451,
-0.03191613,
-0.00040762
],
[
-0.00013803,
-0.03193466,
-0.01445125
],
[
0.00508811,
-0.02895435,
0.18123459
],
[
0.00003963,
-0.03204053,
-0.01440245
],
[
-0.00003206,
-0.0319102,
0.00020215
],
[
0.00006693,
-0.03198083,
0.00008241
],
[
-0.00007652,
-0.03194265,
-0.00019066
],
[
-0.00000466,
-0.03186868,
-0.01485575
],
[
0.00024939,
-0.03237785,
0.0131256
],
[
-0.00016425,
-0.0321794,
0.01442015
],
[
-0.00004426,
-0.03190941,
-0.00242238
],
[
-0.00011134,
-0.03196586,
0.00120503
],
[
0.00008558,
-0.03187767,
-0.00250399
]
] |
[
[
-1.1957721171609988e-25,
-1.609887246601924e-35,
9.822758977842131e-40
],
[
-1.609887246601924e-35,
3.822652977963491e-25,
-8.322319075824017e-34
],
[
9.822758977842131e-40,
-8.322579802828532e-34,
5.278260438280419e-27
]
] | null | null | null | null | null | null | 0.416893
| 0.061734
| null |
CO_1038904353075605877274677
|
10389043530756058772746778388213505017047690892928565298718929007644048133513589387787309995972077403876878531570226730699442081948735304394204895145988899
|
10061665940099690261527212696834643712383682102395365680291063313718175107189951446891506884888994868577949595214558505879424475843298067001278468993998357
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.019999946
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1132"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1030816811652520887757238
|
10308168116525208877572387682451255905321307306016799379566424719667501396450835672887228042679604582105269434149819993689205747672976322624577971429203600
| 2025-04-16T16:54:28
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341375
|
[
[
-1.32286573,
0.03679801,
0.02573892
],
[
0.10303098,
-0.0195421,
-0.08269127
],
[
0.09688125,
0.01988599,
0.08393804
],
[
0.00154683,
-0.07989767,
0.02537448
],
[
0.00180009,
0.08077596,
-0.02480328
],
[
0.00097619,
-0.00015932,
0.0001283
],
[
0.00069304,
-0.03554963,
0.01015369
],
[
0.0045148,
0.00025321,
-0.00052705
],
[
0.00103152,
0.03530131,
-0.00943435
],
[
0.00099383,
-0.00003137,
0.00004777
],
[
-0.00059129,
-0.00099429,
0.00253447
],
[
-0.00059246,
0.00093849,
-0.0024376
],
[
-0.0000832,
-0.00012512,
0.00031757
],
[
-0.00008122,
0.00007622,
-0.00024645
],
[
0.00059424,
-0.00002075,
0.00004751
],
[
0.00051362,
0.00098948,
0.00214551
],
[
-0.00000731,
-0.00002278,
0.00004863
],
[
0.00051893,
-0.00102007,
-0.0020155
],
[
0.00030348,
-0.0000649,
0.00017675
],
[
-0.00152803,
0.00064945,
0.02728602
],
[
-0.00190855,
-0.00117965,
-0.02757744
],
[
0.00135226,
-0.00133895,
-0.00242047
],
[
0.00138945,
0.0013384,
0.0026031
],
[
-0.00168638,
-0.00001898,
0.00005167
],
[
0.00039098,
0.00251418,
0.00092957
],
[
0.00166672,
-0.00016038,
0.00044624
],
[
0.00039759,
-0.00249624,
-0.0009333
],
[
0.36375124,
-0.09650347,
-0.06650008
],
[
0.21566029,
0.00079929,
-0.00245246
],
[
0.31211962,
0.06312351,
0.04258885
],
[
0.20619946,
-0.00321208,
-0.00137096
],
[
-0.00975257,
0.00013153,
-0.00240738
],
[
-0.00987484,
0.0002546,
0.00187941
],
[
0.00975302,
-0.00022106,
-0.00819012
],
[
0.00957045,
0.00035417,
0.00794696
],
[
-0.00410534,
0.00032702,
-0.00013836
],
[
0.01105843,
-0.00684705,
0.00055645
],
[
-0.00139383,
0.00003673,
-0.0000383
],
[
0.01094991,
0.00669256,
-0.00047749
],
[
-0.00229891,
0.0000094,
0.00002087
],
[
0.00006611,
-0.00140079,
-0.00008526
],
[
0.00004894,
0.00145486,
-0.00000939
],
[
-0.00088817,
0.00013457,
-0.00022638
],
[
-0.00088179,
-0.00007453,
0.00014306
],
[
0.00095183,
0.0000242,
-0.00005687
],
[
0.00103314,
0.00018354,
-0.00255854
],
[
-0.00527822,
0.00005659,
0.00002886
],
[
0.00108549,
-0.00017899,
0.00257848
],
[
0.00138215,
0.00003315,
-0.00003616
],
[
0.00007556,
-0.0000532,
-0.00325072
],
[
0.00003469,
0.0001649,
0.00350999
],
[
0.0006468,
0.00059707,
0.00176114
],
[
0.00059083,
-0.00054207,
-0.00190103
],
[
0.00024712,
0.00002559,
-0.00003404
],
[
0.09647353,
-0.01933337,
-0.0128777
],
[
-1.32301457,
-0.0368897,
0.02582009
],
[
0.10317962,
0.02009811,
0.01253637
],
[
0.00436293,
0.00010319,
0.00048167
],
[
0.00088946,
-0.03529781,
-0.01102319
],
[
0.00053614,
0.03555466,
0.01167139
],
[
0.00142474,
0.07985918,
0.02298669
],
[
0.00162238,
-0.08081386,
-0.02232179
],
[
0.00082627,
0.00009924,
0.00012923
],
[
-0.00181162,
0.00048574,
0.06662069
],
[
0.00015334,
0.00004248,
-0.00002474
],
[
-0.00196956,
-0.00105515,
-0.06543812
],
[
0.00170852,
-0.00018819,
-0.00054261
],
[
0.00035079,
0.00244902,
-0.00204589
],
[
0.0003893,
-0.0024159,
0.0021979
],
[
0.00107731,
0.00129102,
0.00012872
],
[
0.00111421,
-0.00124263,
-0.00008407
],
[
-0.00202421,
0.00006823,
0.00005002
],
[
-0.00072225,
-0.00080243,
0.00011508
],
[
0.00084537,
0.00003542,
0.00009544
],
[
-0.00076199,
0.00083904,
-0.00003236
],
[
-0.00034551,
0.00002002,
0.00005866
],
[
0.00025638,
0.00105867,
0.00069248
],
[
0.00022486,
-0.00109827,
-0.00063326
],
[
-0.00013059,
0.0002009,
0.00014985
],
[
-0.00008147,
-0.00014525,
-0.00004647
],
[
0.00063246,
0.00003168,
0.00004615
],
[
0.20119599,
-0.00082537,
-0.00233461
],
[
0.00663695,
-0.00825281,
-0.00169722
],
[
0.00655807,
0.0081822,
0.00202064
],
[
-0.0034638,
-0.00041236,
0.00027246
],
[
-0.0034664,
0.00056416,
-0.000269
],
[
0.00119233,
-0.0000193,
-0.00005825
],
[
-0.00251685,
0.0010435,
-0.00098838
],
[
-0.00205984,
-0.00001284,
0.00001386
],
[
-0.00252735,
-0.00111201,
0.00073538
],
[
0.00052275,
-0.00001446,
-0.00004235
],
[
0.0005584,
0.00074611,
0.00036327
],
[
0.00055703,
-0.00078051,
-0.00049528
],
[
0.00048086,
0.00019477,
0.0002819
],
[
0.0004712,
-0.0002366,
-0.00035775
],
[
-0.00083509,
-0.000024,
-0.00004594
],
[
-0.00008543,
-0.00051901,
-0.00032837
],
[
0.00030168,
-0.00002425,
-0.00004614
],
[
-0.00009422,
0.00044305,
0.00022147
],
[
0.00771951,
-0.00003176,
-0.00003741
],
[
0.31740216,
-0.06208361,
0.04592722
],
[
0.36917996,
0.09581575,
-0.07013234
],
[
0.01293882,
-0.00029392,
-0.00720294
],
[
0.01272828,
-0.00006642,
0.00682263
],
[
-0.00281441,
-0.00033951,
-0.0001271
],
[
-0.00673748,
-0.0023998,
0.00669132
],
[
0.20748974,
0.00324657,
-0.00135377
],
[
-0.00654174,
0.00198985,
-0.00670554
]
] |
[
[
-5.969303961278174e-28,
-2.1005589466612328e-33,
2.3654049339340337e-25
],
[
-2.1004622825740584e-33,
3.576555997191987e-29,
-8.992328567686015e-35
],
[
2.3654056101833876e-25,
-8.992328567686015e-35,
8.013377107268819e-28
]
] | null | null | null | null | null | null | 1.323781
| 0.05838
| null |
CO_6516544251939731496410500
|
6516544251939731496410500318943444836640684796607696627725027611745531270765580963104432338852234733738079162620118169272363806271182395430968402112268331
|
5669614748410318005656154099288841021161844835216076230273066741370801941847608893758083047537871616583788405121213762946974324030856900548472397192070256
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.799327715320421,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2504"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1081128233409458478225424
|
10811282334094584782254241069299653461319290146185222071389244599888388227807303859910228285472946081299061332327717801132754819143949219370392082670557582
| 2025-04-16T17:11:09
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.512108
|
[
[
0.01503748,
-1.84170603,
0.01034967
],
[
-0.00059537,
-0.09423803,
0.01073007
],
[
-0.00698794,
0.01751425,
-0.00171673
],
[
-0.00470817,
0.02191074,
0.00029799
],
[
0.00309139,
-0.04815469,
-0.00177444
],
[
0.000646,
0.04296497,
0.00031913
],
[
0.00208043,
0.03262783,
0.0003215
],
[
0.00553797,
0.03167829,
-0.00006174
],
[
-0.00526156,
0.03452053,
-0.00001355
],
[
-0.00559808,
0.03051206,
-0.00006776
],
[
0.01373092,
-0.00903994,
0.01182132
],
[
0.00691918,
0.08381406,
0.01134695
],
[
-0.00338754,
0.03657739,
-0.00177148
],
[
-0.00794004,
0.03447778,
0.00029824
],
[
-0.00358812,
0.02532185,
-0.00174288
],
[
-0.34760828,
-0.16406774,
-0.15060562
],
[
-0.31732438,
0.07915274,
-0.16039017
],
[
0.0115081,
-0.04653074,
0.01262472
],
[
-0.00562477,
-0.03614316,
-0.00138867
],
[
-0.00829869,
-0.00227274,
0.01244378
],
[
-0.00740448,
0.7983771,
0.012321
],
[
-0.0479149,
0.00308632,
0.01257894
],
[
0.00068983,
-0.0209287,
0.00012562
],
[
0.00210999,
-0.02530482,
-0.00013056
],
[
0.03748089,
0.00571402,
0.00019694
],
[
0.00079069,
-0.03985763,
0.00037005
],
[
-0.00249808,
-0.03134725,
0.00036337
],
[
0.00378432,
-0.03185461,
-0.00074405
],
[
0.00032206,
-0.03402308,
0.00030701
],
[
0.00023931,
-0.02861092,
-0.00071301
],
[
0.89016892,
0.13118045,
0.36499052
],
[
-0.07900158,
0.03290106,
0.01058937
],
[
-0.00412165,
0.02553177,
0.00040814
],
[
0.004009,
0.0374435,
0.00036067
],
[
0.00514535,
0.1160348,
0.01265294
],
[
0.10561594,
0.11446981,
-0.00187073
],
[
0.00926026,
0.03588662,
0.00039927
],
[
-0.00304331,
0.02720093,
0.00010594
],
[
-0.00711046,
0.03584665,
0.00011178
],
[
-0.10649215,
0.11831619,
0.00036543
],
[
0.00348555,
0.03247992,
-0.00185743
],
[
-0.00032218,
0.03667496,
0.00037051
],
[
-0.0029521,
0.03150409,
0.00011047
],
[
0.00251388,
0.03099436,
0.00010922
],
[
-0.00446185,
0.03178949,
0.0003626
],
[
-0.33974226,
0.3909746,
-0.15499738
],
[
0.02653294,
-0.01247013,
-0.00955749
],
[
0.00360939,
-0.02425688,
0.00032582
],
[
-0.01671046,
-0.03127058,
0.00027996
],
[
0.17741794,
0.37501283,
-0.00902955
],
[
0.00977995,
-0.05107276,
-0.00161279
],
[
-0.00429355,
-0.03500694,
-0.00050455
],
[
-0.00124086,
-0.02641651,
0.00006972
],
[
0.00702072,
-0.03314862,
0.00005861
],
[
-0.00988627,
-0.05281642,
-0.00056157
],
[
-0.02456503,
-0.03339386,
-0.00868768
],
[
0.0098784,
-0.0395814,
0.01199134
],
[
0.00570138,
-0.03136933,
-0.00128944
],
[
0.01000402,
-0.02926419,
-0.00127168
],
[
0.00457191,
-0.02834423,
0.01188237
]
] |
[
[
-3.5739978390917233e-26,
-5.1124890190656325e-28,
1.4308778176894695e-30
],
[
-5.1124890190656325e-28,
1.0572241295117237e-25,
4.584096467425927e-33
],
[
1.4308815595475992e-30,
4.584096467425927e-33,
4.6087922941822606e-27
]
] | null | null | null | null | null | null | 1.841796
| 0.127069
| null |
CO_2353742968646888802855817
|
2353742968646888802855817974337085496076668422545409071906475677473570380406153665411854395272506561826866788965586597674901681406342505435549574144077827
|
8536489398713906533872602831507520589376768227158417573427929132553365922879461794092563143342415261018339048416897610894933134165249234082520809663155418
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.307928507470706,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2171185695712483,
2.1384850376416,
10.024426971
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__544"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1081209674439685887859454
|
10812096744396858878594548136155956650839386392611801356817838645081516056978014024598221207053972293449280818673501105148199184423404033555613668917268450
| 2025-04-17T17:35:57
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.259471
|
[
[
0.08209014,
-1.16689331,
-7.4e-7
],
[
0.02361887,
0.01871057,
-5.2e-7
],
[
0.02169483,
-0.02035389,
-5.2e-7
],
[
0.02195161,
0.02179916,
-5.2e-7
],
[
-0.00307314,
-0.00777181,
-4.1e-7
],
[
0.02219526,
-0.00227476,
-5.2e-7
],
[
0.04417898,
0.01245088,
-5.2e-7
],
[
0.0288909,
-0.02550674,
-5.2e-7
],
[
0.02202992,
-0.00822571,
-3.9e-7
],
[
0.02309516,
-0.01079759,
-5e-7
],
[
0.03015442,
0.3241371,
-5e-7
],
[
0.01989324,
-0.04463064,
-5e-7
],
[
0.04781,
-0.00689038,
-4.1e-7
],
[
0.0207218,
-0.00152716,
-5.2e-7
],
[
0.00041978,
0.01267598,
-5.2e-7
],
[
0.01293772,
-0.02641028,
-5.2e-7
],
[
-0.03015442,
0.32413709,
4.9e-7
],
[
-0.02309516,
-0.0107976,
4.9e-7
],
[
-0.02202992,
-0.00822571,
6e-7
],
[
-0.01989324,
-0.04463064,
4.9e-7
],
[
-0.00041978,
0.01267598,
5.2e-7
],
[
-0.0207218,
-0.00152717,
5.2e-7
],
[
-0.04781001,
-0.00689038,
6.3e-7
],
[
-0.01293773,
-0.02641028,
5.2e-7
],
[
-0.02169483,
-0.02035389,
5.2e-7
],
[
-0.02361887,
0.01871057,
5.2e-7
],
[
-0.08209014,
-1.16689331,
1.1e-7
],
[
-0.02195161,
0.02179916,
5.2e-7
],
[
-0.04417898,
0.01245088,
5.2e-7
],
[
-0.02219525,
-0.00227475,
5.2e-7
],
[
0.00307315,
-0.00777182,
6.3e-7
],
[
-0.02889089,
-0.02550674,
5.2e-7
],
[
-0.25487997,
0.41147874,
-5.2e-7
],
[
0.05958926,
0.000628,
-5.2e-7
],
[
-0.01000608,
0.04548946,
-5.2e-7
],
[
0.00915826,
0.01074886,
-5.2e-7
],
[
0.01383878,
0.03854163,
-5.2e-7
],
[
-0.0151083,
0.00143561,
-5.2e-7
],
[
0.00627498,
0.0135092,
-5.2e-7
],
[
-0.05177851,
0.13531153,
-5.2e-7
],
[
-0.00915826,
0.01074885,
-5.2e-7
],
[
0.01000608,
0.04548946,
-5.2e-7
],
[
-0.05958926,
0.00062799,
-5.2e-7
],
[
0.25487997,
0.41147874,
-5.2e-7
],
[
0.05177851,
0.13531152,
-5.2e-7
],
[
-0.00627498,
0.0135092,
-5.2e-7
],
[
0.0151083,
0.0014356,
-5.2e-7
],
[
-0.01383878,
0.03854163,
-5.2e-7
],
[
-0.05687425,
0.10014406,
5.2e-7
],
[
0.00710993,
-0.02948514,
5.2e-7
],
[
-0.01498178,
-0.04326511,
5.2e-7
],
[
0.01421573,
-0.00645524,
5.2e-7
],
[
0.00933382,
-0.03383453,
5.2e-7
],
[
-0.01051769,
0.00050875,
5.2e-7
],
[
0.05949395,
-0.04243241,
5.2e-7
],
[
-0.20435537,
0.3291852,
5.2e-7
],
[
-0.01421573,
-0.00645523,
5.2e-7
],
[
0.01498178,
-0.04326511,
5.2e-7
],
[
-0.00710993,
-0.02948513,
5.2e-7
],
[
0.05687425,
0.10014406,
5.2e-7
],
[
0.20435537,
0.32918521,
5.2e-7
],
[
-0.05949395,
-0.04243242,
5.2e-7
],
[
0.01051769,
0.00050876,
5.2e-7
],
[
-0.00933382,
-0.03383454,
5.2e-7
]
] |
[
[
1.6608609081077312e-25,
-9.47745978587271e-49,
6.50058966713009e-45
],
[
-9.47745978587271e-49,
1.8259093519065274e-25,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.1440489937078236e-27
]
] | null | null | null | null | null | null | 1.169777
| 0.107611
| null |
CO_9617166030881152171533257
|
9617166030881152171533257521126072240647084595940211885459370565845020376884452637237091924134673523425917753429708520354623110724262150451340286353893543
|
11909756161036859680621383548182926487482540272352966097269839921027624735707305763294576251862605597920680297592033649903663380276174909173915484575823333
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.923010777063058,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__484"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5157395590406448600940147
|
5157395590406448600940147971092804379989167829207667043708627715829238055451580158154315273880995055878284289964469559047861432934513466150846801818504799
| 2025-04-16T20:24:25
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.283694
|
[
[
0.02389984,
1e-8,
-0.35801353
],
[
0.02134355,
1e-8,
-0.02023705
],
[
0.0301369,
0,
0.14224133
],
[
0.0202439,
0,
-0.06255945
],
[
0.02171001,
-0.0001492,
0.0086989
],
[
0.02147349,
-0.00019611,
0.00026012
],
[
0.02172795,
-0.00011399,
0.00087339
],
[
0.02227398,
0.00030363,
-0.02152787
],
[
0.02189028,
1e-8,
0.00004412
],
[
0.02169114,
0,
0.00015521
],
[
0.02186698,
0,
-0.00027461
],
[
0.02203674,
0,
-0.00048081
],
[
0.02171,
0.0001492,
0.0086989
],
[
0.02147349,
0.0001961,
0.00026013
],
[
0.02172795,
0.00011399,
0.00087339
],
[
0.02227397,
-0.00030363,
-0.02152787
],
[
-0.03013689,
0,
0.14224229
],
[
-0.02134354,
0,
-0.02023609
],
[
-0.02389984,
1e-8,
-0.35801271
],
[
-0.0202439,
0,
-0.06255849
],
[
-0.02172794,
-0.00011399,
0.00087443
],
[
-0.02147349,
-0.00019611,
0.00026116
],
[
-0.02171002,
-0.0001492,
0.00869994
],
[
-0.02227398,
0.00030363,
-0.02152683
],
[
-0.02186699,
0,
-0.00027357
],
[
-0.02169114,
0,
0.00015624
],
[
-0.02189028,
1e-8,
0.00004516
],
[
-0.02203674,
0,
-0.00047977
],
[
-0.02172794,
0.00011399,
0.00087443
],
[
-0.02147349,
0.0001961,
0.00026116
],
[
-0.02171001,
0.0001492,
0.00869994
],
[
-0.02227398,
-0.00030363,
-0.02152683
],
[
0.00269389,
0.01884412,
0.16921906
],
[
0.00040667,
0.02153517,
-0.00437248
],
[
-0.00040667,
0.02153517,
-0.00437248
],
[
-0.00269389,
0.01884412,
0.16921906
],
[
1.9e-7,
0.02200845,
0.00148879
],
[
0.00000964,
0.02204405,
-0.00029691
],
[
-0.00000965,
0.02204406,
-0.00029691
],
[
-1.9e-7,
0.02200844,
0.00148879
],
[
0.00001068,
0.02198057,
0.00172853
],
[
0.00002038,
0.02197816,
-0.00013758
],
[
-0.00002038,
0.02197816,
-0.00013758
],
[
-0.00001068,
0.02198058,
0.00172853
],
[
-0.00021472,
0.02166621,
-0.00639652
],
[
0.00002205,
0.02146125,
0.00001678
],
[
-0.00002205,
0.02146125,
0.00001678
],
[
0.00021472,
0.02166621,
-0.00639652
],
[
-0.00021472,
-0.02166621,
-0.00639548
],
[
0.00002206,
-0.02146124,
0.00001781
],
[
-0.00002206,
-0.02146125,
0.00001781
],
[
0.00021472,
-0.02166621,
-0.00639548
],
[
0.00001068,
-0.02198058,
0.00172957
],
[
0.00002037,
-0.02197816,
-0.00013654
],
[
-0.00002038,
-0.02197816,
-0.00013654
],
[
-0.00001068,
-0.02198058,
0.00172957
],
[
2e-7,
-0.02200844,
0.00148983
],
[
0.00000965,
-0.02204406,
-0.00029587
],
[
-0.00000965,
-0.02204405,
-0.00029587
],
[
-2e-7,
-0.02200845,
0.00148983
],
[
0.00269389,
-0.01884412,
0.16922009
],
[
0.00040666,
-0.02153517,
-0.00437144
],
[
-0.00040667,
-0.02153516,
-0.00437144
],
[
-0.00269389,
-0.01884412,
0.1692201
]
] |
[
[
2.1693769272459895e-25,
-9.47745978587271e-49,
5.5272545471209647e-45
],
[
-9.47745978587271e-49,
2.0450880356762e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.748101873806978e-27
]
] | null | null | null | null | null | null | 0.35881
| 0.047842
| null |
CO_5727770136305986000180456
|
5727770136305986000180456758175312585783197210736581303500607349623964844951170105451646487005440139847429420462319575213281690697964863813755627434367394
|
4093676886249741106287462170977080377961336481729504028460788458492562331580130680589753512760731399169203472940783292684747361662540463814014170380892910
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0,
10.080000054000001
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.080000054000001
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2430"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5158398470571238851081337
|
5158398470571238851081337496556365866188692906342251435632638982548848820005200941977444038264792070293526201610899366872496490848766789734377084526506114
| 2025-04-16T15:44:05
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.243965
|
[
[
0.07498132,
-1.17007735,
-7.4e-7
],
[
0.02329659,
0.02191315,
-5.2e-7
],
[
0.014437,
-0.02240243,
-5.2e-7
],
[
0.0054622,
0.03277556,
-5.2e-7
],
[
-0.00818779,
-0.00923521,
-4.1e-7
],
[
-0.00067344,
0.00524215,
-5.2e-7
],
[
0.08299407,
0.01527797,
-5.2e-7
],
[
0.05249865,
-0.12294815,
-5.2e-7
],
[
0.00045345,
0.0048317,
-4.1e-7
],
[
-0.00355929,
0.00029421,
-5.2e-7
],
[
0.07141057,
0.02494033,
-5.2e-7
],
[
-0.14017492,
-0.35171184,
-5.2e-7
],
[
0.02551137,
-0.00271969,
-4.1e-7
],
[
0.02123877,
-0.00330088,
-5.2e-7
],
[
-0.0031643,
0.02182436,
-5.2e-7
],
[
0.02841063,
-0.00902857,
-5.2e-7
],
[
-0.02075031,
0.31871627,
5e-7
],
[
-0.02409793,
-0.01245063,
4.9e-7
],
[
-0.01474338,
0.0001498,
4.9e-7
],
[
-0.00441439,
-0.06417536,
5e-7
],
[
0.00422162,
0.00880315,
5.2e-7
],
[
0.00197383,
-0.00277825,
5.2e-7
],
[
-0.08986681,
-0.12255456,
5.2e-7
],
[
-0.03785657,
-0.02113957,
5.2e-7
],
[
-0.00235349,
-0.01940651,
5.2e-7
],
[
0.00451512,
0.00170928,
5.2e-7
],
[
0.14576911,
-0.34834367,
5.2e-7
],
[
-0.07605054,
0.01734618,
5.2e-7
],
[
-0.02110029,
0.00768235,
5.2e-7
],
[
-0.02346405,
-0.00646242,
5.2e-7
],
[
0.00455168,
-0.01798782,
5.2e-7
],
[
-0.03714376,
-0.00441962,
5.2e-7
],
[
-0.24902363,
0.42218229,
-5.2e-7
],
[
0.06100757,
-0.00249468,
-5.2e-7
],
[
-0.00756751,
0.04407405,
-5.2e-7
],
[
0.01261697,
-0.053478,
-4.2e-7
],
[
0.01674007,
0.04092995,
-5.2e-7
],
[
-0.00418256,
-0.00544746,
-5.2e-7
],
[
-0.00962416,
0.02331361,
-5.2e-7
],
[
0.00848675,
-1.03507296,
-4.2e-7
],
[
0.02951582,
0.03267764,
-5.2e-7
],
[
0.01252755,
0.03020361,
-5.2e-7
],
[
-0.02502379,
0.03186721,
-5.2e-7
],
[
-0.00411026,
-0.3737406,
-4.2e-7
],
[
0.04859973,
0.09331356,
-5.2e-7
],
[
-0.01017233,
0.00840955,
-5.2e-7
],
[
0.02312224,
-0.01517738,
-5.2e-7
],
[
-0.0028839,
0.0325734,
-4.2e-7
],
[
-0.04899032,
0.08905256,
5.2e-7
],
[
0.00573683,
-0.02681488,
5.2e-7
],
[
-0.02733036,
-0.04429648,
5.2e-7
],
[
0.00837735,
0.05692973,
3.9e-7
],
[
0.01168591,
-0.03532911,
5.2e-7
],
[
-0.00856546,
0.00651816,
5.2e-7
],
[
-0.01616203,
-0.02410395,
5.2e-7
],
[
0.00017022,
2.24926441,
4.8e-7
],
[
0.00214706,
-0.02617934,
5.2e-7
],
[
0.00720091,
-0.02824528,
5.2e-7
],
[
-0.00918627,
-0.02922593,
5.2e-7
],
[
-0.01233578,
0.05064029,
3.9e-7
],
[
0.19264267,
0.37127171,
5.2e-7
],
[
-0.06643391,
-0.03644768,
5.2e-7
],
[
0.01377656,
0.01623098,
5.2e-7
],
[
-0.00688666,
-0.03376293,
3.9e-7
]
] |
[
[
3.990448471905003e-25,
5.8345837909654586e-27,
5.5272545471209647e-45
],
[
5.834584746013421e-27,
5.213407806914044e-26,
5.5272545471209647e-45
],
[
6.50058966713009e-45,
5.5272545471209647e-45,
3.144718150541311e-27
]
] | null | null | null | null | null | null | 2.249264
| 0.140055
| null |
CO_1326333510445075110696370
|
13263335104450751106963705178624165590466392368410438188494911332901860210745956504783950075747402453823374383736931749403235526843347033161867757530529781
|
3860977191326208673118804150668734205129001542604857493649932451334651186674042475591218185056584517513958097284991773933582835474711392861099513299042714
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.826700441521929,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__1596"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5164202604141473243641316
|
5164202604141473243641316479585453929785987645454979083487187195984583310359435603596036999938418301382194687136444217724815665375632622447276993065312539
| 2025-04-16T19:57:36
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.243432
|
[
[
0.05706223,
-1.18725947,
-7.4e-7
],
[
-0.00615282,
0.13240951,
-5.2e-7
],
[
0.02572122,
0.00145415,
-5.2e-7
],
[
0.02486039,
0.01698976,
-5.2e-7
],
[
-0.01241135,
-0.02356351,
-4.1e-7
],
[
0.24837176,
0.39513059,
-5.2e-7
],
[
0.03979522,
-0.00051959,
-5.2e-7
],
[
0.01379723,
-0.00135617,
-5.2e-7
],
[
0.0486915,
-0.0153643,
-4.1e-7
],
[
0.04099813,
0.01232758,
-5.2e-7
],
[
0.00956491,
0.00032732,
-5.2e-7
],
[
0.02107498,
-0.00007743,
-5.2e-7
],
[
0.0517232,
0.01235252,
-4.1e-7
],
[
0.05037638,
-0.01413188,
-5.2e-7
],
[
0.00024755,
0.00171089,
-5.2e-7
],
[
0.03396558,
-0.00020879,
-5.2e-7
],
[
-0.00079193,
0.42808667,
4.9e-7
],
[
0.00394102,
-0.02078982,
5e-7
],
[
-0.02448741,
-0.00601808,
5e-7
],
[
-0.0256388,
-0.04042825,
5e-7
],
[
-0.26010838,
0.40419106,
5.2e-7
],
[
0.02145474,
-0.0134802,
5.2e-7
],
[
-0.03781276,
0.00233166,
5.2e-7
],
[
-0.0079307,
-0.03122966,
5.2e-7
],
[
-0.05207471,
0.00167959,
5.2e-7
],
[
-0.03771658,
-0.01836373,
5.2e-7
],
[
-0.00963338,
0.00413431,
5.2e-7
],
[
-0.02090743,
0.00229249,
5.2e-7
],
[
-0.05060437,
0.00081739,
5.2e-7
],
[
-0.04762596,
0.01428706,
5.2e-7
],
[
-0.00085055,
-0.0030236,
5.2e-7
],
[
-0.04235467,
-0.02105308,
5.2e-7
],
[
-0.26144111,
0.41803508,
-5.2e-7
],
[
0.06381272,
0.86335016,
-3.9e-7
],
[
0.00021393,
0.028088,
-5.2e-7
],
[
0.0053725,
0.02271076,
-5.2e-7
],
[
0.02914454,
0.0249008,
-5.2e-7
],
[
-0.00290741,
0.41777846,
-3.9e-7
],
[
-0.02696212,
0.00021769,
-5.2e-7
],
[
0.0031656,
0.0249878,
-5.2e-7
],
[
-0.01745366,
0.05028178,
-5.2e-7
],
[
0.00904985,
0.02984247,
-3.9e-7
],
[
0.01713707,
0.05525895,
-5.2e-7
],
[
-0.00561484,
0.02356457,
-5.2e-7
],
[
0.06231364,
0.11762609,
-5.2e-7
],
[
-0.01285335,
0.08640366,
-3.9e-7
],
[
0.0047614,
0.00988769,
-5.2e-7
],
[
-0.00511197,
0.0286899,
-5.2e-7
],
[
-0.06377532,
0.09413537,
5.2e-7
],
[
0.01248952,
-2.18611423,
-3.8e-7
],
[
-0.00835455,
-0.02852326,
5.2e-7
],
[
0.00637089,
-0.02277982,
5.2e-7
],
[
0.00509875,
-0.02328953,
5.2e-7
],
[
-0.0029182,
-0.08148571,
6.4e-7
],
[
-0.00467502,
-0.00376013,
5.2e-7
],
[
-0.00056887,
-0.02642696,
5.2e-7
],
[
-0.02094276,
-0.04685763,
5.2e-7
],
[
0.00850017,
-0.02825577,
6.4e-7
],
[
0.01842778,
-0.05478824,
5.2e-7
],
[
-0.00853313,
-0.02405676,
5.2e-7
],
[
0.22213449,
0.34924854,
5.2e-7
],
[
-0.06461481,
-0.11748517,
6.4e-7
],
[
-0.01134387,
-0.00746646,
5.2e-7
],
[
-0.00446615,
-0.02737311,
5.2e-7
]
] |
[
[
4.562789111651916e-26,
9.701371729209218e-27,
5.5272545471209647e-45
],
[
9.701373069628567e-27,
2.768384041545491e-25,
5.5272545471209647e-45
],
[
5.5272545471209647e-45,
5.5272545471209647e-45,
3.1450154434837798e-27
]
] | null | null | null | null | null | null | 2.18615
| 0.14304
| null |
CO_8881773595440328351695706
|
8881773595440328351695706580441865580614116824239130139442333409066662542780644260642842219245636434848493912100655581332584584329332506473044649452050175
|
6761120598725155959883428858925049640723939615538159019831428465793459785748753102529887015880291581401373140812507910509641659261899248453627347107759864
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.375826371415014,
10.33951611,
10.05
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.4401951456480444,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__502"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5142130714503208859661079
|
5142130714503208859661079938733825919362654075936963024228342530631597575435477229917124151576314277111562505311135398096264777942882728067987056190390346
| 2025-04-16T20:47:27
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.516197
|
[
[
0.00860206,
0.03120665,
-0.42979378
],
[
-0.00840927,
0.03126127,
-0.01358137
],
[
0.00495633,
0.02834816,
-0.00044988
],
[
0.00001178,
0.03669443,
-0.00044714
],
[
-0.00515587,
0.02812078,
-0.01361509
],
[
-0.08332531,
-0.04959171,
0.00218321
],
[
0.08334102,
-0.04952608,
-0.00045105
],
[
0.00748557,
0.02487676,
-0.00013054
],
[
0.00007676,
0.03963575,
-0.00013139
],
[
-0.00757752,
0.02495356,
-0.00043016
],
[
0.10452486,
-0.04467691,
0.00218343
],
[
-0.10446835,
-0.0447606,
-0.00043446
],
[
-0.00466147,
0.02495873,
-0.00012963
],
[
0.00005129,
0.03963226,
-0.0001318
],
[
0.004557,
0.02500883,
-0.00043632
],
[
0.01248158,
-0.01394161,
0.01015051
],
[
-0.01243096,
-0.01393178,
-0.01394892
],
[
0.00746139,
-0.02766658,
0.00151143
],
[
0.00008667,
-0.04020526,
0.00151526
],
[
-0.00760305,
-0.02780057,
-0.01402523
],
[
0.00859475,
-0.03592793,
0.18367698
],
[
-0.00844056,
-0.03048328,
0.01121915
],
[
0.00368136,
-0.03006867,
-0.00037635
],
[
0.00002504,
-0.03697632,
-0.00037289
],
[
-0.00386254,
-0.02996526,
0.01118859
],
[
-0.2079145,
-0.46901658,
0.0020261
],
[
0.20796353,
-0.46902915,
0.00063934
],
[
-0.02066312,
-0.03139504,
-0.00007945
],
[
0.00005881,
-0.04088243,
-0.00007035
],
[
0.02055237,
-0.0314414,
0.0006142
],
[
0.00031207,
0.01765165,
-0.01355131
],
[
-0.0014956,
0.0357614,
0.00206635
],
[
-0.00876328,
0.02970976,
-0.00035364
],
[
0.00869728,
0.02961511,
0.00206658
],
[
0.00125431,
0.03585057,
-0.01356324
],
[
-0.00023445,
0.01782638,
-0.01356053
],
[
0.00666249,
0.03563073,
0.0020685
],
[
-0.00643924,
0.02964925,
-0.00035267
],
[
0.00653408,
0.02954121,
0.00205796
],
[
-0.00652127,
0.03603268,
-0.01352883
],
[
-0.00002391,
1.80438827,
-0.00038731
],
[
0.01117031,
0.11439408,
0.00007897
],
[
-0.00313996,
0.0419946,
0.00001486
],
[
0.00310542,
0.0419176,
0.00007402
],
[
-0.01110876,
0.11448616,
-0.00037063
],
[
-0.00500688,
-0.01764363,
0.1833921
],
[
0.00296749,
-0.03690597,
-0.01483518
],
[
-0.00604505,
-0.03013664,
0.00165555
],
[
0.00594302,
-0.03006982,
-0.01480015
],
[
0.00213727,
-0.03410539,
0.18325972
],
[
0.00000819,
-0.00939551,
-0.01479808
],
[
-0.01002532,
-0.05095832,
-0.00018077
],
[
-0.00887976,
-0.02804929,
0.00015772
],
[
0.00885081,
-0.02793082,
-0.00017144
],
[
0.01004511,
-0.05100353,
-0.01476194
],
[
0.00002071,
-0.69469632,
-0.00044953
],
[
0.03877105,
-0.07182981,
0.00084445
],
[
-0.00298493,
-0.03864763,
-0.00036029
],
[
0.00293245,
-0.03859806,
0.00085081
],
[
-0.0387433,
-0.07188876,
-0.00043444
]
] |
[
[
-3.8578294967583187e-25,
-1.3386607228258164e-39,
-2.0812370483747376e-36
],
[
-1.3350846052455111e-39,
6.588534355965485e-25,
-9.929870805259538e-35
],
[
-2.080756725956052e-36,
-9.929870805259538e-35,
4.756188842431957e-27
]
] | null | null | null | null | null | null | 1.804388
| 0.113387
| null |
CO_2112821429180023801726054
|
2112821429180023801726054212614249855266167978484319138195311920108584882538326332204038404754583673695393992683350536288919406519403331921657472078062191
|
7291597999207759876923169573666577158092565189407766191774792362444156469277050207115986964400926412615644190680730833720124147163546810659370858337757998
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.277928588763803,
10.080000054000001
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.66625906669029,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2110"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5144233942957275153950034
|
5144233942957275153950034716535581581681766128461438642263901013897430531938679371105961297506011777803852785297584191334573622135539493405278179975449024
| 2025-04-17T18:37:27
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.497407
|
[
[
-1.71733191,
-1.81313682,
-4e-8
],
[
0.12933057,
-0.04137736,
-3e-7
],
[
0.01012707,
0.01905355,
-4.7e-7
],
[
0.00429668,
0.02467727,
-6.2e-7
],
[
0.14563301,
-0.06057937,
-5.4e-7
],
[
0.00996738,
0.04673996,
-3.2e-7
],
[
-0.00617329,
0.0348198,
-4.6e-7
],
[
0.01328461,
0.02825023,
-4.5e-7
],
[
-0.00347459,
0.03999928,
-4.5e-7
],
[
-0.01054217,
0.02215988,
-4.6e-7
],
[
0.00960236,
0.04678256,
-3.1e-7
],
[
-0.01470481,
0.02632428,
-4.6e-7
],
[
0.01091083,
0.02600956,
-4.5e-7
],
[
-0.00114827,
0.04216492,
-4.5e-7
],
[
-0.00185699,
0.0301311,
-4.6e-7
],
[
0.06125571,
-0.05579646,
2.7e-7
],
[
-0.01446352,
-0.00292199,
4.5e-7
],
[
-0.00243339,
-0.02759788,
4.5e-7
],
[
-0.01905359,
-0.04386827,
4.5e-7
],
[
-0.03487175,
-0.02409719,
4.5e-7
],
[
0.30799189,
0.7861077,
2.7e-7
],
[
-0.04724813,
-0.02851354,
4.5e-7
],
[
-0.0041795,
-0.02266589,
4.5e-7
],
[
-0.00944967,
-0.02778092,
4.5e-7
],
[
0.02994157,
0.04592765,
4.5e-7
],
[
0.00591532,
-0.04373341,
2.7e-7
],
[
-0.00848084,
-0.0296037,
4.5e-7
],
[
0.00745317,
-0.02821895,
4.5e-7
],
[
-0.00375972,
-0.03910614,
4.5e-7
],
[
-0.00342005,
-0.02479739,
4.5e-7
],
[
-0.1070428,
0.00757405,
-4.5e-7
],
[
0.01102381,
0.03432826,
-4.6e-7
],
[
0.00263417,
0.02461438,
-4.6e-7
],
[
0.02538449,
0.04300274,
-4.6e-7
],
[
0.05226692,
0.20963992,
-4.5e-7
],
[
0.08476977,
0.20065558,
-4.5e-7
],
[
0.02283375,
0.04581487,
-4.6e-7
],
[
0.00265726,
0.02451472,
-4.6e-7
],
[
0.01378581,
0.03143729,
-4.6e-7
],
[
-0.13338549,
0.02992578,
-4.5e-7
],
[
0.00765155,
0.02469503,
-4.5e-7
],
[
0.0016326,
0.03977362,
-4.6e-7
],
[
-0.00658766,
0.02743817,
-4.6e-7
],
[
0.01101848,
0.03060494,
-4.6e-7
],
[
-0.0090452,
0.04078819,
-4.5e-7
],
[
0.45495144,
0.20394465,
4.5e-7
],
[
0.01728813,
-0.01190167,
4.5e-7
],
[
-0.00607191,
-0.02326781,
4.6e-7
],
[
-0.02451174,
-0.05240442,
4.5e-7
],
[
0.71063893,
0.52287777,
4.6e-7
],
[
0.02741773,
-0.0383233,
4.5e-7
],
[
-0.00279085,
-0.04299632,
4.5e-7
],
[
-0.00913405,
-0.02387654,
4.6e-7
],
[
0.01199185,
-0.02868778,
4.5e-7
],
[
0.0022141,
-0.06365874,
4.6e-7
],
[
0.00739712,
-0.02570389,
4.5e-7
],
[
0.00099316,
-0.036878,
4.5e-7
],
[
-0.0115957,
-0.0272379,
4.6e-7
],
[
0.00786024,
-0.0303109,
4.5e-7
],
[
-0.00936389,
-0.04173513,
4.6e-7
]
] |
[
[
-4.770157822906005e-26,
2.3690527742951657e-27,
0
],
[
2.3690532979781077e-27,
9.267228418292514e-26,
0
],
[
0,
9.47745978587271e-49,
4.236529968659319e-27
]
] | null | null | null | null | null | null | 2.497337
| 0.125239
| null |
CO_6835296751018463452127791
|
6835296751018463452127791023653682129269805448824656938562254851466717005640058185411835602305405679048351745610262381598626721777524859410635065324466496
|
9803022743902898487442653121188820645493267375701162393433491246297860395651803652566955979179715877617285655266529907659804688872584690097175667163583962
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.307928507470706,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__718"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1030799117036750997905139
|
1030799117036750997905139338228912397015446416338949459826362084150648458564445811205962544474533806071565593944933956037682753215153568953593470951709790
| 2025-04-16T21:43:16
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342351
|
[
[
0.00062531,
-0.00024506,
1.24458519
],
[
-0.01502086,
0.02053102,
0.01808515
],
[
0.015752,
0.02033989,
0.01858886
],
[
-0.00972485,
-0.02376026,
0.01826373
],
[
0.01122003,
-0.02375225,
0.01859479
],
[
0.00011743,
-0.00002118,
0.00307276
],
[
-0.02519565,
0.00331857,
0.01860499
],
[
0.00066771,
0.00038197,
0.00288694
],
[
0.02612988,
0.00289517,
0.01845718
],
[
-0.01002479,
0.00739545,
-0.00013849
],
[
-0.01023367,
-0.00760185,
-0.00025089
],
[
0.00222253,
-0.00038333,
-0.00059468
],
[
0.00178445,
-0.00047513,
-0.00041454
],
[
-0.00096818,
-0.00014587,
-0.00057487
],
[
0.00133115,
0.0002907,
-0.00010399
],
[
0.00285874,
0.00042648,
-0.00064493
],
[
0.00039813,
-0.00055315,
-0.00023553
],
[
0.00025679,
0.00094371,
-0.00041616
],
[
-0.3673842,
0.09576343,
0.06853388
],
[
-0.31331871,
-0.06072258,
-0.0444662
],
[
-0.01495755,
0.00140162,
-0.00050984
],
[
-0.01435258,
0.00151509,
0.00802809
],
[
0.00694673,
0.0009069,
-0.00051346
],
[
-0.01184718,
-0.00063376,
-0.00842717
],
[
-0.20575442,
0.00064328,
0.00071448
],
[
0.00760241,
-0.00185035,
-0.00293797
],
[
0.00754273,
-0.0011526,
0.00270567
],
[
0.05697993,
-0.03391688,
-0.2204843
],
[
0.0002968,
-0.01050303,
-0.00802447
],
[
-0.05848448,
-0.03326267,
-0.22010418
],
[
-0.00070375,
0.06649508,
-0.21998704
],
[
0.00244357,
0.00326039,
-0.00074971
],
[
-0.00352079,
0.00187159,
-0.00033354
],
[
0.0077033,
0.00510711,
-0.00760227
],
[
-0.00905391,
0.00496915,
-0.007719
],
[
-0.00087755,
-0.00379132,
-0.00045484
],
[
-0.00215394,
0.00020592,
0.00492311
],
[
0.0003026,
-0.00096701,
0.00206684
],
[
0.00058519,
0.00102673,
0.00268746
],
[
-0.00086872,
-0.00165428,
0.00260564
],
[
-0.00070908,
0.00147215,
0.00178498
],
[
-0.00069577,
0.000128,
-0.0004977
],
[
-0.00058551,
0.00019454,
-0.0002285
],
[
-0.00050889,
0.00012195,
-0.00018386
],
[
-0.00074136,
-0.00022921,
-0.00043009
],
[
1.32188989,
-0.03721009,
-0.02473045
],
[
-0.09822595,
-0.02080683,
-0.01578732
],
[
-0.10511717,
0.02111271,
0.01605976
],
[
-0.00100722,
0.03728533,
-0.00923825
],
[
-0.00156989,
-0.03645385,
0.00913377
],
[
-0.00304418,
-0.00011288,
-0.00056226
],
[
-0.00138186,
0.07851503,
-0.02600399
],
[
-0.00287435,
-0.00006521,
-0.00080016
],
[
-0.00129195,
-0.07940772,
0.02426682
],
[
0.07470044,
-0.04014017,
-0.05425811
],
[
-0.00173239,
-0.00010441,
0.00013374
],
[
-0.071408,
-0.04016406,
-0.05633708
],
[
-0.00078299,
0.08100449,
-0.0579348
],
[
-0.0006351,
-0.00034033,
0.001869
],
[
-0.00194158,
0.00016382,
-0.00149324
],
[
-0.00073835,
0.00066428,
-0.00328334
],
[
-0.00182255,
0.0000942,
-0.00182575
],
[
-0.00079363,
-0.00074902,
0.00004002
],
[
-0.02759106,
0.01563419,
-0.05103939
],
[
-0.00110734,
0.00330999,
-0.00200157
],
[
0.02592141,
0.01507378,
-0.05094443
],
[
-0.00051188,
-0.03024784,
-0.05092388
],
[
-0.00190475,
-0.00165265,
-0.00163038
],
[
0.00087902,
-0.00076123,
-0.00150773
],
[
-0.00286276,
-0.00153371,
-0.00187822
],
[
0.00184515,
-0.00131547,
-0.00188913
],
[
-0.00052126,
0.00186684,
-0.00152553
],
[
-0.20327432,
0.00099446,
0.00246906
],
[
0.00353416,
-0.00098374,
-0.00161402
],
[
0.00359407,
0.00118041,
0.00144794
],
[
0.00219211,
-0.0018247,
0.00123022
],
[
0.00243524,
0.00178993,
-0.00112961
],
[
-0.00082091,
0.00017548,
-0.00018134
],
[
0.00241868,
0.00022644,
-0.00052059
],
[
-0.0008229,
0.0001604,
-0.0000335
],
[
0.00220796,
-0.00047695,
0.00020894
],
[
0.00034138,
0.00011067,
-0.30476795
],
[
0.00170661,
0.00016512,
0.00097997
],
[
-0.00040124,
0.00030582,
0.00122459
],
[
-0.00007195,
0.00091523,
0.00100053
],
[
0.00079363,
0.00095029,
0.00122765
],
[
0.00089209,
-0.00001994,
0.00142981
],
[
0.00098033,
-0.00137266,
0.00121689
],
[
0.00042702,
-0.00038503,
0.00145538
],
[
0.0000485,
-0.0010285,
0.00100282
],
[
0.00143754,
-0.00131899,
-0.06915879
],
[
0.00171492,
0.00195452,
0.06799045
],
[
0.00152614,
0.00003476,
0.00033608
],
[
-0.00053563,
-0.00118594,
0.00022182
],
[
0.00243214,
-0.00003448,
0.00026214
],
[
-0.00044415,
0.0011443,
-0.0002871
],
[
-0.00126482,
0.00002607,
0.00085215
],
[
0.00041037,
0.00104278,
-0.00016333
],
[
0.00046468,
-0.00126088,
0.00007195
],
[
0.00167898,
-0.00185908,
0.0230756
],
[
-0.00067762,
-0.00151147,
-0.03531874
],
[
0.00360119,
-0.00289868,
-0.00784502
],
[
0.00300803,
-0.00149713,
-0.00541777
],
[
-0.00114789,
-0.00031298,
-0.00776264
],
[
-0.00042625,
0.00117414,
-0.00209248
],
[
0.0002232,
0.00295255,
-0.00814498
],
[
0.00041173,
0.00103036,
-0.00097762
],
[
-0.00104374,
0.00199405,
-0.00635813
]
] |
[
[
-1.2937741990252597e-27,
1.818210941759099e-26,
2.957974569651591e-26
],
[
1.818210534243054e-26,
-1.3485442032968174e-28,
-4.332759737751292e-29
],
[
2.957976260739542e-26,
-4.3327561025523124e-29,
-1.2730108133747494e-28
]
] | null | null | null | null | null | null | 1.322645
| 0.05835
| null |
CO_1083197175107360773366167
|
10831971751073607733661671165184365804376511020233669025512837487602028562130531852143421758783612311871172523081175632294348346060894643773235356740262573
|
4012728476245385131850513493552874487516815507931024352238366652127867452986315618913474996730919365810667095917628305310833572366491062494718676132430232
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3234423745414285
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2264433842305391,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__670"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1080754678012803643619624
|
10807546780128036436196242162710837761396161065662724362720761462459246608168737088927739579484510596566806782740887643601369560582687535742517376026820531
| 2025-04-16T18:43:09
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341402
|
[
[
-1.32223268,
0.03614745,
0.02569243
],
[
0.10556503,
-0.02324308,
-0.01494759
],
[
0.09720588,
0.01898459,
-0.05260308
],
[
0.00005688,
-0.07755593,
0.02475536
],
[
0.0019278,
0.08068564,
-0.02469459
],
[
0.00482122,
-0.00057002,
0.06896882
],
[
0.00195805,
-0.03632818,
0.01054011
],
[
0.00174143,
-0.00002162,
0.0000417
],
[
0.00204352,
0.03510246,
-0.00967377
],
[
0.00217797,
-0.00008624,
-0.00019226
],
[
-0.00058375,
-0.00055595,
0.00227506
],
[
-0.00019717,
0.00068987,
-0.00197335
],
[
0.00084937,
-0.00048327,
0.00008426
],
[
0.0010179,
-0.00056902,
0.00018499
],
[
0.00019968,
-0.00026502,
-0.00020074
],
[
0.00057906,
0.0009368,
0.00257951
],
[
0.0007631,
-0.00066725,
-0.0001949
],
[
0.00114247,
-0.00204348,
-0.00225252
],
[
0.00094909,
-0.00078773,
0.00142965
],
[
0.00061547,
-0.00254335,
-0.00027876
],
[
-0.00102518,
-0.00100317,
0.0278878
],
[
0.00015203,
0.00112184,
0.00031784
],
[
0.0014847,
0.00122395,
-0.00217497
],
[
0.00275842,
-0.00045292,
-0.02788854
],
[
0.0016874,
0.00175722,
-0.00181336
],
[
-0.00111945,
-0.00011608,
0.00247559
],
[
0.00139433,
-0.00267266,
0.00054624
],
[
0.36727999,
-0.09537922,
-0.06817947
],
[
0.01262181,
-0.00290236,
0.00079853
],
[
0.31816221,
0.05924054,
0.04537695
],
[
0.20690622,
-0.00535223,
-0.00090955
],
[
-0.00479388,
-0.00274195,
-0.00446482
],
[
-0.10961437,
0.17711661,
0.00064991
],
[
0.01357675,
-0.00220452,
-0.00907814
],
[
0.01174346,
0.00099128,
0.00832248
],
[
-0.00360993,
-0.00321735,
-0.00146796
],
[
0.00996887,
-0.00711117,
0.00045715
],
[
-0.00118658,
0.00079776,
0.00010766
],
[
0.00907818,
0.00779458,
-0.00025313
],
[
-0.00259871,
0.00042585,
0.00001683
],
[
-0.00122954,
-0.00065714,
-0.00031831
],
[
-0.00048194,
0.00090382,
0.00011956
],
[
-0.00159338,
0.00054583,
-0.00017685
],
[
-0.0013816,
-0.00000688,
0.00013904
],
[
0.0006575,
0.00112238,
-0.00014156
],
[
-0.00130073,
0.00158128,
-0.00059359
],
[
0.00007611,
0.00085483,
-0.00338273
],
[
-0.00125992,
0.00120498,
-0.00147875
],
[
-0.00099284,
0.00032081,
0.00142109
],
[
-0.0013694,
0.00070793,
0.00381629
],
[
0.00202527,
-0.00494459,
-0.00013035
],
[
0.00016577,
0.00084348,
-0.00122066
],
[
-0.00080064,
0.00136702,
-0.00036194
],
[
-0.00210383,
0.00143041,
0.00207954
],
[
-0.00316377,
0.00441952,
-0.02778655
],
[
0.02936883,
0.01933962,
-0.00952383
],
[
-0.03181454,
0.09421248,
0.04269024
],
[
-0.0671985,
-0.03838162,
0.02574768
],
[
-0.03242933,
-0.01645749,
0.00894856
],
[
0.69238425,
-1.12705477,
0.02710477
],
[
0.0689423,
0.04198519,
-0.02707155
],
[
-0.00091691,
0.00146548,
0.00252641
],
[
-0.07290986,
0.07973512,
-0.01494625
],
[
-0.00140549,
0.00146603,
0.06886415
],
[
-0.00303579,
-0.00002228,
-0.00232114
],
[
-0.00053149,
-0.00187713,
-0.06992474
],
[
0.0010237,
0.00028957,
-0.00050044
],
[
0.00050324,
0.00239778,
0.00255557
],
[
-0.00114291,
0.00041643,
-0.00013427
],
[
0.00031122,
0.0017651,
0.00000852
],
[
0.0003847,
-0.00083692,
-0.00002015
],
[
-0.00265957,
-0.00073569,
0.00228336
],
[
-0.00043282,
0.00019755,
-0.00020189
],
[
-0.00232077,
-0.00015089,
0.00045568
],
[
0.00056754,
0.00012675,
0.00057736
],
[
-0.00096132,
0.00054589,
-0.00008194
],
[
0.00068542,
0.00090128,
-0.00019777
],
[
-0.00116732,
0.00184182,
-0.00014406
],
[
-0.00101682,
0.00076009,
0.00038521
],
[
-0.00086293,
0.00016464,
-0.00018393
],
[
-0.00004211,
-0.00072651,
-0.00029217
],
[
0.20345957,
-0.00077868,
-0.00222831
],
[
-0.00381717,
-0.00043439,
-0.00137038
],
[
-0.00243302,
0.01309573,
0.00120758
],
[
-0.00105733,
-0.00231761,
0.00050002
],
[
-0.00146609,
-0.00061718,
-0.00060237
],
[
-0.01105181,
0.00508193,
0.00044873
],
[
-0.00266904,
0.00110257,
-0.00130867
],
[
0.00077393,
-0.00120931,
0.00012335
],
[
-0.00145834,
-0.00314419,
0.00092136
],
[
0.00035657,
-0.00067931,
-0.00019869
],
[
0.00161151,
-0.00054547,
-0.00012986
],
[
0.00104539,
-0.00108851,
0.00058979
],
[
0.00046037,
0.00009152,
-0.00004768
],
[
0.0003755,
-0.00021375,
0.00033162
],
[
0.00078745,
-0.0003329,
-0.00059421
],
[
0.00103075,
-0.00118258,
-0.00001048
],
[
0.00035426,
-6.3e-7,
-0.0003629
],
[
0.00037995,
0.00088791,
0.00010546
],
[
0.00008531,
-0.00559672,
0.00303675
],
[
0.00416669,
-0.00373276,
0.00196545
],
[
-0.10248141,
0.30447415,
0.04186814
],
[
-0.10505876,
0.17599956,
0.00008639
],
[
-0.00568866,
0.01093995,
-0.0102113
],
[
-0.2651133,
0.27038445,
-0.06816056
],
[
0.0030051,
-0.0076613,
0.00034537
],
[
-0.00387048,
0.0106707,
0.00833568
],
[
-0.00576332,
0.011603,
-0.00349524
]
] |
[
[
-1.877945284016417e-26,
7.222503724309854e-26,
1.9025046441108338e-27
],
[
7.222503724309854e-26,
9.936887349896308e-27,
9.91785974265377e-27
],
[
1.902506001456352e-27,
9.917863823515314e-27,
8.119339104385474e-28
]
] | null | null | null | null | null | null | 1.32302
| 0.059261
| null |
CO_3929574863403784986820957
|
3929574863403784986820957558189267783415882393859475863255609387364180237296951496727915492301124177436090248542794682524966660937592251271363003566601586
|
6728163433122492093959577231919486228317129018703398882645350175630175001317637327010842303821551249840022863275963271209469147046056826821139777426112666
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.010769858798519,
2.927608853957918,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__427"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1078800990424121794311661
|
10788009904241217943116614214315174438782262627787099240871624847523175964406939960050935952171488608876191995569132497172041848770354072301058152066590472
| 2025-04-16T15:45:08
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.497263
|
[
[
-1.77684871,
0.02672204,
-2.4e-7
],
[
0.15160611,
0.03797765,
-3e-7
],
[
0.00780865,
0.03653518,
-4.9e-7
],
[
0.00003005,
0.02847459,
-6.4e-7
],
[
0.05078178,
-0.06165669,
-5.3e-7
],
[
-0.09368061,
-0.0452098,
-4.6e-7
],
[
-0.01373415,
0.03199853,
-4.6e-7
],
[
0.00510267,
0.03295591,
-4.5e-7
],
[
0.00990841,
0.03160134,
-4.5e-7
],
[
0.09527996,
-0.05168284,
-4.6e-7
],
[
0.00216621,
0.03130209,
-4.6e-7
],
[
-0.00428357,
0.02677646,
-4.6e-7
],
[
0.00527725,
0.02763711,
-4.5e-7
],
[
0.00045847,
0.03740088,
-4.5e-7
],
[
-0.00068199,
0.03317195,
-4.6e-7
],
[
0.05618852,
-0.02987765,
4.3e-7
],
[
-0.02315567,
-0.01973621,
4.5e-7
],
[
-0.01145221,
-0.02766316,
4.5e-7
],
[
-0.01453451,
-0.03907447,
4.5e-7
],
[
-0.01740451,
-0.04065664,
4.5e-7
],
[
0.52981688,
-0.47198854,
4.3e-7
],
[
-0.02934303,
-0.07160187,
4.5e-7
],
[
-0.0068247,
-0.03795056,
4.5e-7
],
[
0.01365821,
-0.03477157,
4.6e-7
],
[
-0.21908519,
-0.42958333,
4.6e-7
],
[
-0.0054503,
-0.01357662,
4.3e-7
],
[
0.00075136,
-0.03084777,
4.5e-7
],
[
0.00211254,
-0.03397781,
4.5e-7
],
[
-0.00526726,
-0.03396545,
4.5e-7
],
[
0.00561001,
-0.01088033,
4.5e-7
],
[
-0.01991603,
-0.07363363,
-4.5e-7
],
[
0.01376254,
0.02507781,
-4.6e-7
],
[
0.0084729,
0.02989367,
-4.6e-7
],
[
0.01266842,
0.04004843,
-4.6e-7
],
[
-0.02669095,
0.12434422,
-6.1e-7
],
[
-0.01753179,
0.19604775,
-4.3e-7
],
[
0.01619171,
0.04945485,
-4.4e-7
],
[
0.00520541,
0.04207737,
-4.7e-7
],
[
0.00884447,
0.10641516,
-4.8e-7
],
[
-0.02385981,
1.71945024,
5e-8
],
[
-0.00279064,
0.02695713,
-4.5e-7
],
[
-0.00142168,
0.0347685,
-4.6e-7
],
[
0.00101888,
0.02976649,
-4.6e-7
],
[
0.00877207,
0.0306927,
-4.6e-7
],
[
-0.00097389,
0.02643832,
-6e-7
],
[
0.68713434,
-0.2768372,
4.5e-7
],
[
-0.01286731,
-0.00711216,
4.5e-7
],
[
0.00178779,
-0.02819935,
4.5e-7
],
[
0.00638234,
-0.07121194,
4.6e-7
],
[
0.59663651,
0.1471807,
4e-7
],
[
0.05281982,
-0.05855912,
4.5e-7
],
[
0.0025995,
-0.04617109,
4.5e-7
],
[
-0.00724557,
-0.03870928,
4.6e-7
],
[
-0.03340411,
-0.06409602,
4.5e-7
],
[
0.01428304,
-0.70732722,
4e-7
],
[
0.00155576,
-0.02807222,
4.5e-7
],
[
-0.00064563,
-0.03394038,
4.5e-7
],
[
-0.00689857,
-0.03020417,
4.6e-7
],
[
0.00240007,
-0.03311959,
4.5e-7
],
[
-0.00110024,
-0.02927238,
4e-7
]
] |
[
[
-4.7432036386486775e-25,
3.465914014087572e-27,
9.47745978587271e-49
],
[
3.465914014087572e-27,
6.033632054356521e-25,
9.47745978587271e-49
],
[
0,
9.47745978587271e-49,
4.236894917821484e-27
]
] | null | null | null | null | null | null | 1.77705
| 0.156226
| null |
CO_6402006208929027706155988
|
6402006208929027706155988963377997212537487023919804169823306294273026516758876644971505612182903435256187982742255260637143374683377521121885716604698755
|
13388022444090213097320464349575464012850770932471198213115795033338559126858020866967429858022230497474380195011400885864590020784849132577510659812478145
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0.0300000242756592,
4.277928588763803,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.387372092812494,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.16401702,
12.124471670317666,
10.05
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__2288"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5160153300964849496333714
|
5160153300964849496333714868947078498730912654550653598740625092424002194260507029317103823358493865830489782845087198650606726838473324274104644227296259
| 2025-04-16T17:32:57
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -490.981437
|
[
[
-1.25981819,
-0.00253396,
0.00013792
],
[
0.12903903,
-0.03820576,
-0.02509109
],
[
-0.53449643,
-1.14369473,
0.04074049
],
[
0.00247323,
0.08161443,
-0.02508106
],
[
-0.02478512,
0.01683872,
0.00997022
],
[
0.03087315,
0.02026335,
0.00996084
],
[
-0.06569642,
0.07224636,
0.01691486
],
[
0.00228206,
-0.02994109,
0.00998711
],
[
0.0697873,
0.06990362,
0.01610389
],
[
0.00249867,
0.00223953,
0.08376999
],
[
0.00245903,
-0.00250458,
0.00005658
],
[
0.00302028,
-0.00203794,
0.00085223
],
[
-0.00014685,
0.00299983,
0.00016958
],
[
0.00193273,
0.00131163,
-0.00031156
],
[
0.00408609,
0.00297004,
0.00010154
],
[
-0.00154995,
0.00241267,
0.00014143
],
[
0.00486914,
0.00197161,
0.00019052
],
[
0.00195933,
0.00167664,
-0.08209582
],
[
-0.0003359,
-0.00016608,
0.03458361
],
[
0.0022388,
-0.00186801,
-0.03307116
],
[
0.00582067,
-0.00025501,
0.03423412
],
[
-0.00084528,
0.00251101,
-0.00003089
],
[
0.0041718,
0.00240558,
-0.00046797
],
[
0.00180779,
0.0009332,
-0.03359269
],
[
0.00193273,
0.00436513,
0.00180564
],
[
0.00137272,
0.00146165,
-0.00091839
],
[
0.00257335,
0.00143736,
-0.00087565
],
[
0.41716885,
0.24296183,
0.0403448
],
[
0.37008018,
-0.08117277,
-0.05717941
],
[
0.21740794,
0.24317503,
0.04148884
],
[
0.20773098,
-0.00862039,
-0.00375377
],
[
-0.00917086,
-0.00547852,
-0.00269104
],
[
0.09664449,
0.36336197,
-0.06302939
],
[
0.0084319,
-0.00715731,
0.01011417
],
[
0.00119678,
0.00946301,
-0.00854828
],
[
0.01595992,
0.00943833,
-0.00850055
],
[
0.20573244,
-0.0045708,
-0.00505751
],
[
-0.00750897,
-0.00245504,
-0.00228808
],
[
0.09699765,
0.18566319,
-0.00335549
],
[
-0.00556608,
-0.00477576,
-0.00236733
],
[
-0.00150915,
-0.00123357,
0.00280213
],
[
-0.00974878,
-0.00101998,
0.00305097
],
[
-0.00029816,
-0.00665611,
-0.00091518
],
[
-0.00144168,
-0.00004447,
0.00279271
],
[
-0.00252546,
-0.00656519,
-0.00082051
],
[
0.0083483,
0.00799922,
-0.00432119
],
[
-0.0067123,
-0.00063035,
0.00004236
],
[
0.02363641,
-0.00075067,
0.00023671
],
[
0.00150272,
-0.00552354,
-0.00014082
],
[
-0.00144716,
0.00078387,
0.00023913
],
[
-0.00430943,
-0.00546875,
0.00014703
],
[
-0.00135847,
-0.00111312,
-0.00022517
],
[
-0.00407227,
-0.0010244,
-0.00016474
],
[
-0.00269354,
0.0130591,
0.00391533
]
] |
[
[
1.6360732117866495e-28,
1.1352622639466215e-25,
3.4010645277856427e-26
],
[
1.1352621257663578e-25,
-1.6486929321994438e-25,
6.650801511224697e-27
],
[
3.4010626717784375e-26,
6.650796300424105e-27,
-1.930165518242313e-29
]
] | null | null | null | null | null | null | 1.263085
| 0.106951
| null |
CO_6971009641931315302564121
|
6971009641931315302564121128438685516124583451960243794693606275252131988245710271445171332098228331966134156891514188962873645297955431299819109273456415
|
13191613244497455515114564542418174722511195930318779195632203783426633629535383917771968785467543936605950645308176357212612153416192631567777375825712519
|
[
[
7.58032577,
0,
0
],
[
3.79016289,
6.56475469,
0
],
[
3.79016289,
2.18825156,
6.18931008
]
] |
[
[
1.293387627505029,
0.7294171583233124,
0.5157758193689664
],
[
3.790162885833333,
0.7294171583233124,
0.5157758193689664
],
[
6.331938141688969,
0.7553979627795503,
0.5157758193689664
],
[
2.526775233898914,
2.9176687654216775,
0.5157758193689664
],
[
5.053550541101086,
2.9176687654216775,
0.5157758193689664
],
[
7.5803257725,
2.9176687654216775,
0.5157758193689664
],
[
3.7901628512650376,
5.105920306872495,
0.5157758193689664
],
[
6.3169381584672095,
5.105920306872495,
0.5157758193689664
],
[
8.843713389866123,
5.105920306872495,
0.5157758193689664
],
[
2.5267752338989142,
1.4588343595783229,
2.578879220631034
],
[
5.053550541101086,
1.4588343595783229,
2.578879220631034
],
[
7.5803257725,
1.4588343595783229,
2.578879220631034
],
[
3.7901628891666665,
3.6470859666766877,
2.578879220631034
],
[
6.316938196368839,
3.6470859666766877,
2.578879220631034
],
[
8.843713427767753,
3.6470859666766877,
2.578879220631034
],
[
5.05355050653279,
5.835337508127505,
2.578879220631034
],
[
7.580325813734962,
5.835337508127505,
2.578879220631034
],
[
10.107101045133875,
5.835337508127505,
2.578879220631034
],
[
3.7901628512650376,
2.1882515389508175,
4.641982560000001
],
[
6.3169381584672095,
2.1882515389508175,
4.641982560000001
],
[
8.843713389866123,
2.1882515389508175,
4.641982560000001
],
[
5.05355050653279,
4.376503146049182,
4.641982560000001
],
[
7.580325813734962,
4.376503146049182,
4.641982560000001
],
[
10.107101045133875,
4.376503146049182,
4.641982560000001
],
[
6.316938123898914,
6.5647546875,
4.641982560000001
],
[
8.843713431101085,
6.5647546875,
4.641982560000001
],
[
11.3704886625,
6.5647546875,
4.641982560000001
],
[
0,
0,
0
],
[
2.526775231398914,
0,
0
],
[
5.053550538601086,
0,
0
],
[
1.2633876173661236,
2.1882515414508177,
0
],
[
3.790162848765038,
2.1882515414508177,
0
],
[
6.316938155967209,
2.1882515414508177,
0
],
[
2.526775272633876,
4.376503148549182,
0
],
[
5.05355050403279,
4.376503148549182,
0
],
[
7.580325811234962,
4.376503148549182,
0
],
[
1.2633876173661236,
0.7294171793724947,
2.063103339368966
],
[
3.790162848765038,
0.7294171793724947,
2.063103339368966
],
[
6.316938155967209,
0.7294171793724947,
2.063103339368966
],
[
2.526775234732247,
2.9176687208233125,
2.063103339368966
],
[
5.053550466131162,
2.9176687208233125,
2.063103339368966
],
[
7.580325773333333,
2.9176687208233125,
2.063103339368966
],
[
3.79016289,
5.105920327921677,
2.063103339368966
],
[
6.3169381213989135,
5.105920327921677,
2.063103339368966
],
[
8.843713428601086,
5.105920327921677,
2.063103339368966
],
[
2.526775272633876,
1.4588343806275053,
4.126206740631034
],
[
5.05355050403279,
1.4588343806275053,
4.126206740631034
],
[
7.580325811234962,
1.4588343806275053,
4.126206740631034
],
[
3.79016289,
3.6470859220783227,
4.126206740631034
],
[
6.316938121398914,
3.6470859220783227,
4.126206740631034
],
[
8.843713428601086,
3.6470859220783227,
4.126206740631034
],
[
5.053550545267752,
5.835337529176687,
4.126206740631034
],
[
7.580325776666666,
5.835337529176687,
4.126206740631034
],
[
10.107101083868839,
5.835337529176687,
4.126206740631034
]
] |
[
true,
true,
true
] |
C54
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__441"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5160547905785097522305152
|
5160547905785097522305152760714519601348354854998364831406165246585957603726217846893081471997926295070556435776922970214597373515166294862012691140025617
| 2025-04-16T15:44:44
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.765042
|
[
[
-0.15953277,
-0.00116628,
-0.00334189
],
[
-0.00182933,
-0.00011848,
0.00060591
],
[
-0.00015374,
0.00002591,
0.00067865
],
[
-0.00009058,
-0.00012878,
0.00143944
],
[
-0.00137764,
-0.00119565,
0.00269805
],
[
-0.11363761,
-0.11198868,
-0.00847194
],
[
0.0868495,
-0.00968142,
-0.01328123
],
[
-0.01301055,
0.00064679,
-0.00028028
],
[
0.00100642,
0.00009046,
-0.00100311
],
[
-0.0049793,
-0.00511269,
-0.00229811
],
[
0.05316965,
0.06043753,
0.01829122
],
[
0.15358594,
0.06819128,
0.00496328
]
] |
[
[
7.906187542759171e-30,
2.2614774894065235e-34,
3.062274313518837e-37
],
[
2.2614774894065235e-34,
6.54299009549021e-30,
9.164948036626788e-38
],
[
3.0743392940503963e-37,
9.188929571893533e-38,
7.107933385176571e-30
]
] | null | null | null | null | null | null | 0.168117
| 0.057307
| null |
CO_8574774890149713251441394
|
8574774890149713251441394954795287269748181021553695561688520064964632017096374633137448906702510466611933795278853057649910878250462022012370899672580779
|
12625200854404813813177594652605944775407532891494673836571441911113723369096185957439666873554121071138637107099366777998203785758984565533643924014664939
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.42680804
]
] |
[
[
10.080000054000001,
10.05,
0.0000598560151952
],
[
10.05,
10.05,
2.571194580771222
],
[
10.05,
10.05,
5.142329151259168
],
[
10.05,
10.05,
7.713463876015194
],
[
10.05,
10.05,
10.28459860077122
],
[
10.071213138000001,
10.071213138000001,
12.85573317125917
],
[
10.05,
10.05,
1.324845789730778
],
[
10.05,
10.05,
3.8959805144868045
],
[
10.05,
10.05,
6.4671152392428315
],
[
10.05,
10.05,
9.038249809730777
],
[
10.05,
10.05,
11.609384534486804
],
[
10.05,
10.05,
14.18051925924283
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__500"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5133961922616959955129732
|
5133961922616959955129732401644522887621070618886544457846020277158936434300192855452200820347705123445273757239628939458660368228654224070903750581098562
| 2025-04-16T21:14:40
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.713377
|
[
[
-0.15637244,
1e-7,
0.07412106
],
[
-0.00176259,
9e-8,
0.02275423
],
[
-0.00018125,
9e-8,
0.07889565
],
[
0.00004021,
8e-8,
0.38097225
],
[
-0.000084,
1e-7,
-3.58599045
],
[
-0.00180257,
8e-8,
0.39969207
],
[
0.09625198,
-8e-8,
-0.04722999
],
[
-0.01357024,
-1e-7,
-0.03610084
],
[
0.00090355,
-1.1e-7,
-0.18231382
],
[
0.00012394,
-9e-8,
1.7935914
],
[
-0.00747232,
-4e-8,
1.2555897
],
[
0.08392573,
-1.2e-7,
-0.15398126
]
] |
[
[
7.158370842596895e-30,
7.581967828698168e-48,
-1.7822716545703144e-34
],
[
7.581967828698168e-48,
5.916770369263318e-30,
6.297461167031441e-42
],
[
-1.7818050668836491e-34,
6.297461167031441e-42,
1.6751047731077295e-27
]
] | null | null | null | null | null | null | 3.58599
| 0.682841
| null |
CO_9918076645602179750405512
|
9918076645602179750405512791162312204388448343259995771053813292163950835352406833580733223038080722685754181676978636277725126558192637248711132558314632
|
10537111098222316188651845303756926430843529865398390155126970909327969037618126746778577353103375688328488973289518989652789715009007346835254190999133957
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.42680804
]
] |
[
[
10.080000054000001,
10.05,
0.0000598560151952
],
[
10.05,
10.05,
2.571194580771222
],
[
10.05,
10.05,
5.142329151259168
],
[
10.05,
10.05,
7.713463876015194
],
[
10.05,
10.05,
10.314598497294288
],
[
10.05,
10.05,
12.85573317125917
],
[
10.05,
10.05,
1.324845789730778
],
[
10.05,
10.05,
3.8959805144868045
],
[
10.05,
10.05,
6.4671152392428315
],
[
10.05,
10.05,
9.038249809730777
],
[
10.05,
10.05,
11.609384534486804
],
[
10.05,
10.05,
14.18051925924283
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__12"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5141191421953483319037722
|
5141191421953483319037722262595606486398600489752329738137390435346540846806637305702279323420990050265352095435752851008255820463271584061322606190518779
| 2025-04-16T18:40:27
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -98.765078
|
[
[
-0.15835213,
0.00005341,
-0.00742188
],
[
-0.0018403,
-0.00013059,
0.00130668
],
[
-0.00138182,
-0.00120254,
0.00196131
],
[
-0.11192865,
-0.11200475,
-0.00742201
],
[
-0.00139348,
-0.00120931,
0.00130677
],
[
-0.00182723,
-0.00012712,
0.00196127
],
[
0.09659065,
0.00008588,
-0.01369621
],
[
-0.01876724,
-0.00511414,
-0.00155711
],
[
0.06132531,
0.06043849,
0.01940712
],
[
0.068361,
0.06823883,
-0.01369614
],
[
-0.01688647,
-0.0096547,
-0.00155705
],
[
0.08610036,
0.00062653,
0.01940727
]
] |
[
[
7.884209825245519e-30,
2.1605268628727802e-34,
7.96008424038506e-37
],
[
2.1605268628727802e-34,
6.542876700746697e-30,
6.143239478744232e-38
],
[
7.982885231691455e-37,
6.157013553169419e-38,
9.291427098660094e-30
]
] | null | null | null | null | null | null | 0.158526
| 0.061467
| null |
CO_6214760555554642214352131
|
6214760555554642214352131498262109881982619435859290174179999771510478689194425729039032348947718106047926133281952328425217042817660655578648467861640405
|
5607340622728609915604550753110231567877079616008039101136415120862841526470527330614963923462452996887059775816194388351192406753380560039316227549124187
|
[
[
20.1,
0,
0
],
[
0,
20.1,
0
],
[
0,
0,
15.42680804
]
] |
[
[
10.080000054000001,
10.05,
0.0000598560151952
],
[
10.05,
10.05,
2.571194580771222
],
[
10.05,
10.05,
5.142329151259168
],
[
10.071213138000001,
10.071213138000001,
7.713463876015194
],
[
10.05,
10.05,
10.28459860077122
],
[
10.05,
10.05,
12.85573317125917
],
[
10.05,
10.05,
1.324845789730778
],
[
10.05,
10.05,
3.8959805144868045
],
[
10.05,
10.05,
6.4671152392428315
],
[
10.05,
10.05,
9.038249809730777
],
[
10.05,
10.05,
11.609384534486804
],
[
10.05,
10.05,
14.18051925924283
]
] |
[
true,
true,
true
] |
C12
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__65"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5126924608722295706681617
|
5126924608722295706681617923944280874612981343798036494941500506062981046483090840743603161082820759647224797962459467644154946117098007640607085381776579
| 2025-04-16T15:44:34
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.342373
|
[
[
-1.32115407,
0.03691692,
0.02549961
],
[
0.10457171,
-0.02143108,
-0.01465204
],
[
0.09809872,
0.02123638,
0.01482394
],
[
0.00106284,
-0.07870495,
0.02563949
],
[
0.00131029,
0.07943955,
-0.02504465
],
[
0.00318339,
-0.00026741,
-0.00017216
],
[
0.00112738,
-0.03655758,
0.01003991
],
[
0.00308404,
0.00011375,
-0.00021126
],
[
0.00142238,
0.03636896,
-0.00932078
],
[
0.00283337,
0.00094981,
-0.00121887
],
[
-0.00029741,
-0.00086026,
0.00103816
],
[
-0.00127289,
0.0017666,
-0.00347938
],
[
0.00074409,
-0.00010358,
-0.00118431
],
[
0.00036661,
-0.00129064,
-0.00129721
],
[
0.00071249,
-0.00136599,
-0.00122283
],
[
0.00220783,
0.00167148,
0.0010976
],
[
-0.0008096,
0.0003122,
-0.00122912
],
[
0.00085405,
-0.00138749,
0.30272426
],
[
-0.00157501,
-0.00032817,
0.00780175
],
[
-0.00031886,
-0.00070256,
-0.00066522
],
[
0.00315157,
0.00036474,
0.00805883
],
[
0.00084551,
-0.0001799,
-0.00048693
],
[
-0.00058474,
0.00323157,
0.00788122
],
[
0.00200307,
0.00307578,
0.00775562
],
[
-0.00123984,
-0.00140408,
0.00729821
],
[
0.0023098,
-0.00286628,
0.00775889
],
[
0.00075142,
-0.00141782,
0.00522953
],
[
0.36757827,
-0.0956231,
-0.06793498
],
[
0.01249098,
0.00010735,
0.00009032
],
[
0.31553827,
0.06182117,
0.04373573
],
[
0.20545119,
-0.00312564,
-0.00129691
],
[
-0.00746834,
-0.00173323,
-0.00312967
],
[
-0.00738693,
0.001977,
0.00305794
],
[
0.01203341,
-0.00052129,
-0.00859717
],
[
0.01208825,
0.00077147,
0.00824852
],
[
-0.00487909,
0.00048343,
-0.0002238
],
[
0.00864035,
-0.0081936,
0.00199863
],
[
-0.00051718,
-0.00074762,
0.00151859
],
[
0.00991085,
-0.02392563,
0.05070677
],
[
-0.00037949,
-0.00133735,
0.00196317
],
[
-0.00038189,
0.00109948,
0.00134031
],
[
-0.00274165,
-0.00080304,
0.00205261
],
[
-0.00133058,
0.0030746,
0.00172867
],
[
0.02569628,
0.01531093,
0.05121349
],
[
-0.02649346,
0.01563443,
0.05103403
],
[
-0.00041858,
0.00035157,
0.00093146
],
[
-0.00033921,
0.00014611,
0.00150044
],
[
-0.00062145,
0.08021515,
0.05474779
],
[
-0.00036423,
0.00009102,
0.00182716
],
[
-0.00069091,
0.00022212,
0.0016307
],
[
-0.0005912,
-0.00033292,
0.00166662
],
[
-0.00010903,
-0.00006724,
0.00216905
],
[
-0.06973468,
-0.04017104,
0.05390149
],
[
0.0682002,
-0.04016022,
0.05424212
],
[
-0.00184773,
0.00177073,
-0.02742355
],
[
-0.00149246,
-0.00002233,
0.00059415
],
[
-0.0012935,
-0.00068308,
0.02648773
],
[
0.00156719,
-0.00000193,
0.00111008
],
[
-0.00043578,
0.001303,
-0.00088903
],
[
-0.00074578,
-0.00121814,
0.00205049
],
[
0.000427,
0.00158368,
-0.00163303
],
[
-0.00013499,
-0.00149761,
0.00136168
],
[
-0.00174436,
-0.00029542,
-0.00106416
],
[
-0.00127974,
0.00140973,
0.06933038
],
[
-0.0018012,
0.00014578,
0.00043292
],
[
-0.00158776,
-0.00219006,
-0.07265225
],
[
0.00108475,
-0.00008128,
-0.00040369
],
[
-0.00044492,
0.0009341,
0.0006981
],
[
-0.00024996,
-0.00095143,
0.00001105
],
[
0.00040474,
0.0010549,
0.00022723
],
[
0.00073173,
-0.00098191,
-0.00497801
],
[
-0.00258413,
0.00025439,
-0.00492067
],
[
0.00283504,
0.00173405,
0.0000906
],
[
-0.00412336,
0.00188381,
0.00032578
],
[
-0.00035081,
0.06812501,
0.22067091
],
[
-0.00913701,
0.00496523,
0.00772367
],
[
-0.00041463,
-0.00398968,
0.00054897
],
[
0.00811877,
0.00531328,
0.00749465
],
[
-0.00089032,
-0.00978291,
0.00794253
],
[
-0.05971643,
-0.03395537,
0.22018197
],
[
0.0590147,
-0.03392344,
0.22042083
],
[
0.20255888,
-0.00095797,
-0.00176012
],
[
-0.0033477,
-0.00103804,
-0.00139312
],
[
-0.00308771,
0.0006204,
0.00214784
],
[
-0.00219931,
-0.00009966,
0.00055037
],
[
-0.00233598,
0.00066749,
0.00017898
],
[
0.00072854,
0.00040942,
0.00056668
],
[
-0.00251411,
0.00121321,
-0.0005297
],
[
0.00092232,
-0.00038019,
0.00056833
],
[
-0.00221654,
-0.0016582,
0.00058521
],
[
0.01038573,
-0.02375738,
-0.01860059
],
[
0.00110162,
0.00052873,
-0.00284505
],
[
-0.00872014,
-0.02432775,
-0.01848781
],
[
0.00051001,
0.00017604,
-0.00274002
],
[
0.02596352,
0.00308726,
-0.0185758
],
[
-0.02496456,
0.00331366,
-0.01860789
],
[
-0.01512903,
0.01941809,
-0.01872051
],
[
0.01612835,
0.02032908,
-0.01859715
],
[
0.00051296,
0.00084435,
-1.24384329
],
[
-0.00275051,
0.00117398,
0.00067956
],
[
0.00179305,
-0.00003376,
0.00216096
],
[
-0.00057763,
0.00125486,
-0.00134917
],
[
0.00083623,
-0.00061443,
0.00138171
],
[
0.00087601,
-0.00211997,
-0.00091638
],
[
0.0016682,
-0.00267613,
0.00061184
],
[
0.00303073,
0.00078035,
0.00432219
],
[
-0.00049836,
0.00133662,
0.00061958
],
[
0.00084811,
0.00046295,
-0.00373128
]
] |
[
[
-1.2941976049876724e-27,
1.819079292958366e-26,
2.9538958513399864e-26
],
[
1.819079292958366e-26,
-1.3548611900717514e-28,
-4.364700433793101e-29
],
[
2.9538966961064285e-26,
-4.364700433793101e-29,
-1.2814208045919986e-28
]
] | null | null | null | null | null | null | 1.321916
| 0.058293
| null |
CO_2681114247753578830147079
|
2681114247753578830147079996488324001793560737800630242026654479963395584303909300955380027674986984652128014304557976720154296622441120172157891922713179
|
12805792524195407868996274864631878752309706151775145159633489005182524707220332360776471159621325200242715496000148512376765961712683781932450059840965284
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
0.029998749871706046,
1.4508151258672168,
2.353442383532475
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.444504600353719
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.131868458637328
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__374"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5139936168384486797753308
|
5139936168384486797753308234252459109846436529701315425945745094997836579738634173010190983915874681884519007167001685227508835501250842482256633993326485
| 2025-04-16T22:04:30
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -979.341567
|
[
[
0.00027584,
0.00007765,
-1.33165386
],
[
0.01452408,
0.05725991,
0.0316543
],
[
-0.014538,
-0.02000993,
-0.01728815
],
[
0.01022594,
0.02249018,
-0.01690612
],
[
0.05692326,
-0.016182,
0.03165383
],
[
-0.0669015,
-0.03871383,
0.04791153
],
[
0.02466473,
-0.00251862,
-0.01690621
],
[
0.00008727,
-0.00003593,
-0.00068903
],
[
-0.02452328,
-0.00271287,
-0.01728869
],
[
-0.00128135,
-0.00082648,
0.00130712
],
[
0.00038154,
-0.03264948,
0.05443672
],
[
0.00112307,
-0.00050556,
0.00225218
],
[
-0.00035794,
0.00286814,
0.00259653
],
[
-0.02801096,
0.01652463,
0.0544363
],
[
0.02859175,
0.0164194,
0.05379627
],
[
0.00237978,
-0.00187365,
0.00259629
],
[
-0.00235707,
-0.00144722,
0.00208128
],
[
0.00019881,
0.00109736,
0.00225185
],
[
0.00030386,
0.00008866,
-0.00003311
],
[
-0.0021746,
-0.00166453,
0.00055564
],
[
0.00209406,
-0.00126017,
0.00085398
],
[
0.00236561,
-0.00157659,
0.00071106
],
[
-0.00245519,
-0.00118178,
0.00055554
],
[
0.00030924,
0.00009029,
0.00008742
],
[
-0.00010763,
0.00270728,
0.00071085
],
[
0.0002994,
0.00008642,
0.00011126
],
[
0.00003083,
0.00231552,
0.00085365
],
[
-0.05537952,
0.02954099,
0.23017198
],
[
0.0035363,
0.00949905,
0.01511414
],
[
0.05161509,
0.02988574,
0.22210531
],
[
-0.00218072,
-0.06260391,
0.2301737
],
[
-0.00320203,
-0.00176224,
0.00174345
],
[
0.00514324,
-0.00472013,
0.00793209
],
[
-0.0085526,
-0.00485314,
0.0070574
],
[
0.00991846,
-0.00155833,
0.01511415
],
[
-0.00159109,
0.00694403,
0.00793229
],
[
0.00151792,
0.00096719,
-0.00604688
],
[
-0.0011387,
0.00145756,
-0.00129088
],
[
-0.00060525,
-0.00026311,
-0.00594278
],
[
0.00152181,
0.00096249,
-0.00604724
],
[
-0.00023761,
-0.00005103,
0.39701421
],
[
-0.0014944,
0.00026291,
-0.00099669
],
[
-0.00024522,
-0.0000567,
-0.00116056
],
[
0.00061666,
-0.00158606,
-0.001291
],
[
-0.00059454,
-0.0012958,
-0.00099643
],
[
-0.00047525,
0.00039057,
-0.00147333
],
[
-0.00019074,
-0.00030889,
0.00034419
],
[
0.00044355,
0.00034249,
-0.00089733
],
[
0.00002581,
-0.00047524,
-0.00147367
],
[
0.00007696,
0.00013114,
0.00065304
],
[
-0.00032542,
0.00020831,
0.00013838
],
[
0.00027389,
0.00024304,
0.00092015
],
[
-0.00043921,
0.00011823,
0.00034408
],
[
-0.00005739,
-0.00025599,
0.0001386
],
[
-0.0647702,
0.03996742,
0.05119789
],
[
-0.00236899,
0.00133324,
0.00261847
],
[
0.06691303,
0.03871869,
0.05074382
],
[
0.00215284,
-0.07594517,
0.05119853
],
[
-0.0002387,
-0.00005114,
0.00133855
],
[
-0.00216034,
0.00129845,
0.00222744
],
[
-0.00008698,
0.00003465,
0.00201579
],
[
-0.00010618,
-0.00258931,
0.00261859
],
[
-0.00003073,
-0.00239022,
0.00222723
],
[
0.03862472,
-0.03895927,
0.03486624
],
[
-0.01022056,
-0.02530709,
-0.01694209
],
[
-0.02858525,
-0.01641756,
0.05112632
],
[
-0.01450201,
0.0530607,
0.03486711
],
[
0.00127044,
0.00081392,
-1.33165104
],
[
0.01302762,
0.0208846,
-0.01729116
],
[
0.00236153,
0.00144819,
-0.00073136
],
[
-0.02710294,
0.00393095,
-0.01694211
],
[
0.02452552,
0.0009695,
-0.01729144
],
[
-0.00026857,
-0.00019511,
0.00058715
],
[
0.00035514,
0.00020017,
0.00074494
],
[
-0.00030914,
-0.00009208,
-0.00005271
],
[
-0.00037809,
-0.00000342,
0.00058747
],
[
-0.00030357,
-0.0000886,
-0.000057
],
[
0.0004593,
-0.00040871,
0.00088539
],
[
-0.00029769,
-0.00008697,
0.00022696
],
[
0.0002746,
0.00033645,
0.00074507
],
[
-0.00019938,
0.00073211,
0.00088519
],
[
0.00315336,
0.00173444,
0.39689431
],
[
-0.00153253,
0.05935899,
0.22123066
],
[
-0.00147027,
0.0014531,
-0.00107776
],
[
0.00113038,
-0.01105717,
0.0060996
],
[
0.05070928,
-0.03113428,
0.22122849
],
[
-0.0516324,
-0.02989766,
0.22127575
],
[
-0.0089359,
0.00637822,
0.00609997
],
[
0.00854699,
0.00484838,
0.00623374
],
[
0.00059829,
-0.00212761,
-0.00107743
],
[
0.00023748,
0.00005035,
0.00063034
],
[
-0.00002073,
-0.00072854,
-0.00493593
],
[
0.00000919,
-0.0000255,
0.00011653
],
[
0.00019168,
-0.00029218,
-0.00018146
],
[
-0.00056763,
0.00021558,
-0.0049358
],
[
0.00060056,
0.00025852,
-0.00436356
],
[
-0.00008228,
0.00018239,
-0.00018125
],
[
0.00024743,
0.00005641,
0.00039668
],
[
0.00005765,
-0.00010737,
0.00011689
],
[
-0.00007326,
-0.00012891,
0.00184218
],
[
0.00216578,
0.0035127,
0.00642558
],
[
-0.00186828,
0.00282732,
0.0080354
],
[
-0.00352978,
0.00068886,
0.00823297
],
[
0.00419858,
-0.00001138,
0.00642571
],
[
-0.00044263,
-0.00034377,
-0.00165887
],
[
-0.00109345,
-0.00353097,
0.0082332
],
[
-0.00027394,
-0.00024457,
0.00018024
],
[
0.00158949,
-0.00315972,
0.00803579
]
] |
[
[
4.0258012249986653e-26,
-2.3521822115634377e-33,
-8.650160737227204e-35
],
[
-2.35202585689822e-33,
3.976865058306099e-26,
-1.6771240546219533e-35
],
[
-8.649584380043344e-35,
-1.6769309858514656e-35,
-1.3462804455328105e-27
]
] | null | null | null | null | null | null | 1.331654
| 0.057994
| null |
CO_6190051367740635211143951
|
6190051367740635211143951806364720803345858160883644549010796591054002278180751391184250571766060014571152839893689637897452468751120430835624558344981945
|
5714464849465949894866012040499646240421778106414230980712409676702048320837274378445102739314438618959580240304390155116976714718362069961155376744347309
|
[
[
7.53865288,
0,
0
],
[
-3.76932644,
6.5286649,
0
],
[
0,
0,
12.54637305
]
] |
[
[
-0.000001243877725140768,
1.4508151258672168,
2.3834423925235213
],
[
2.512883024326765,
1.4508151258672168,
2.353442383532475
],
[
5.025767367917784,
1.4508151258672168,
2.353442383532475
],
[
-1.2564434156732345,
3.6270368027249824,
2.353442383532475
],
[
1.2564408525312556,
3.6270368027249824,
2.353442383532475
],
[
3.769325196122275,
3.6270368027249824,
2.353442383532475
],
[
-2.51288554977548,
5.8032584142961,
2.353442383532475
],
[
-0.0000012815709898926377,
5.8032584142961,
2.353442383532475
],
[
2.5128830620200295,
5.8032584142961,
2.353442383532475
],
[
-0.000001243877725140768,
1.4508151258672168,
6.535566817174963
],
[
2.512883024326765,
1.4508151258672168,
6.535566817174963
],
[
5.025767367917784,
1.4508151258672168,
6.535566817174963
],
[
-1.2564434156732345,
3.6270368027249824,
6.535566817174963
],
[
1.2564408525312556,
3.6270368027249824,
6.535566817174963
],
[
3.769325196122275,
3.6270368027249824,
6.535566817174963
],
[
-2.51288554977548,
5.8032584142961,
6.535566817174963
],
[
-0.0000012815709898926377,
5.8032584142961,
6.535566817174963
],
[
2.5128830620200295,
5.8032584142961,
6.535566817174963
],
[
-0.000001243877725140768,
1.4508151258672168,
10.717691125353719
],
[
2.512883024326765,
1.4508151258672168,
10.717691125353719
],
[
5.025767367917784,
1.4508151258672168,
10.717691125353719
],
[
-1.2564434156732345,
3.6270368027249824,
10.717691125353719
],
[
1.2564408525312556,
3.6270368027249824,
10.717691125353719
],
[
3.769325196122275,
3.6270368027249824,
10.717691125353719
],
[
-2.51288554977548,
5.8032584142961,
10.717691125353719
],
[
-0.0000012815709898926377,
5.8032584142961,
10.717691125353719
],
[
2.5128830620200295,
5.8032584142961,
10.717691125353719
],
[
1.2564433779799704,
0.7254064857039,
1.8286819246462815
],
[
3.769327721570989,
0.7254064857039,
1.8286819246462815
],
[
6.28221198977548,
0.7254064857039,
1.8286819246462815
],
[
0.0000012438777252003424,
2.901628097275017,
1.8286819246462815
],
[
2.5128855874687437,
2.901628097275017,
1.8286819246462815
],
[
5.025769855673235,
2.901628097275017,
1.8286819246462815
],
[
-1.2564409279177844,
5.077849774132782,
1.8286819246462815
],
[
1.256443415673234,
5.077849774132782,
1.8286819246462815
],
[
3.769327683877725,
5.077849774132782,
1.8286819246462815
],
[
1.2564433779799704,
0.7254064857039,
6.010806232825038
],
[
3.769327721570989,
0.7254064857039,
6.010806232825038
],
[
6.28221198977548,
0.7254064857039,
6.010806232825038
],
[
0.0000012438777252003424,
2.901628097275017,
6.010806232825038
],
[
2.5128855874687437,
2.901628097275017,
6.010806232825038
],
[
5.025769855673235,
2.901628097275017,
6.010806232825038
],
[
-1.2564409279177844,
5.077849774132782,
6.010806232825038
],
[
1.256443415673234,
5.077849774132782,
6.010806232825038
],
[
3.769327683877725,
5.077849774132782,
6.010806232825038
],
[
1.2564433779799704,
0.7254064857039,
10.192930666467525
],
[
3.769327721570989,
0.7254064857039,
10.192930666467525
],
[
6.28221198977548,
0.7254064857039,
10.192930666467525
],
[
0.0000012438777252003424,
2.901628097275017,
10.192930666467525
],
[
2.5128855874687437,
2.901628097275017,
10.192930666467525
],
[
5.025769855673235,
2.901628097275017,
10.192930666467525
],
[
-1.2564409279177844,
5.077849774132782,
10.192930666467525
],
[
1.256443415673234,
5.077849774132782,
10.192930666467525
],
[
3.769327683877725,
5.077849774132782,
10.192930666467525
],
[
1.2564433779799704,
0.7254064857039,
0.26238029217496195
],
[
3.769327721570989,
0.7254064857039,
0.26238029217496195
],
[
6.28221198977548,
0.7254064857039,
0.26238029217496195
],
[
0.0000012438777252003424,
2.901628097275017,
0.26238029217496195
],
[
2.5128855874687437,
2.901628097275017,
0.26238029217496195
],
[
5.025769855673235,
2.901628097275017,
0.26238029217496195
],
[
-1.2564409279177844,
5.077849774132782,
0.26238029217496195
],
[
1.256443415673234,
5.077849774132782,
0.26238029217496195
],
[
3.769327683877725,
5.077849774132782,
0.26238029217496195
],
[
1.2564433779799704,
0.7254064857039,
4.444504600353719
],
[
3.769327721570989,
0.7254064857039,
4.444504600353719
],
[
6.28221198977548,
0.7254064857039,
4.444504600353719
],
[
0.0000012438777252003424,
2.901628097275017,
4.444504600353719
],
[
2.5128855874687437,
2.901628097275017,
4.4745046093447645
],
[
5.025769855673235,
2.901628097275017,
4.444504600353719
],
[
-1.2564409279177844,
5.077849774132782,
4.444504600353719
],
[
1.256443415673234,
5.077849774132782,
4.444504600353719
],
[
3.769327683877725,
5.077849774132782,
4.444504600353719
],
[
1.2564433779799704,
0.7254064857039,
8.626628908532474
],
[
3.769327721570989,
0.7254064857039,
8.626628908532474
],
[
6.28221198977548,
0.7254064857039,
8.626628908532474
],
[
0.0000012438777252003424,
2.901628097275017,
8.626628908532474
],
[
2.5128855874687437,
2.901628097275017,
8.626628908532474
],
[
5.025769855673235,
2.901628097275017,
8.626628908532474
],
[
-1.2564409279177844,
5.077849774132782,
8.626628908532474
],
[
1.256443415673234,
5.077849774132782,
8.626628908532474
],
[
3.769327683877725,
5.077849774132782,
8.626628908532474
],
[
-0.000001243877725140768,
1.4508151258672168,
3.919744141467525
],
[
2.512883024326765,
1.4508151258672168,
3.919744141467525
],
[
5.025767367917784,
1.4508151258672168,
3.919744141467525
],
[
-1.2564434156732345,
3.6270368027249824,
3.919744141467525
],
[
1.2564408525312556,
3.6270368027249824,
3.919744141467525
],
[
3.769325196122275,
3.6270368027249824,
3.919744141467525
],
[
-2.51288554977548,
5.8032584142961,
3.919744141467525
],
[
-0.0000012815709898926377,
5.8032584142961,
3.919744141467525
],
[
2.5128830620200295,
5.8032584142961,
3.919744141467525
],
[
-0.000001243877725140768,
1.4508151258672168,
8.10186844964628
],
[
2.512883024326765,
1.4508151258672168,
8.10186844964628
],
[
5.025767367917784,
1.4508151258672168,
8.10186844964628
],
[
-1.2564434156732345,
3.6270368027249824,
8.10186844964628
],
[
1.2564408525312556,
3.6270368027249824,
8.10186844964628
],
[
3.769325196122275,
3.6270368027249824,
8.10186844964628
],
[
-2.51288554977548,
5.8032584142961,
8.10186844964628
],
[
-0.0000012815709898926377,
5.8032584142961,
8.10186844964628
],
[
2.5128830620200295,
5.8032584142961,
8.10186844964628
],
[
-0.000001243877725140768,
1.4508151258672168,
12.283992757825038
],
[
2.512883024326765,
1.4508151258672168,
12.283992757825038
],
[
5.025767367917784,
1.4508151258672168,
12.283992757825038
],
[
-1.2564434156732345,
3.6270368027249824,
12.283992757825038
],
[
1.2564408525312556,
3.6270368027249824,
12.283992757825038
],
[
3.769325196122275,
3.6270368027249824,
12.283992757825038
],
[
-2.51288554977548,
5.8032584142961,
12.283992757825038
],
[
-0.0000012815709898926377,
5.8032584142961,
12.283992757825038
],
[
2.5128830620200295,
5.8032584142961,
12.283992757825038
]
] |
[
true,
true,
true
] |
C108
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__200"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5174252052218276029074114
|
517425205221827602907411401893445724039806044838367260167740235287643123042599472943333565634921584442522370277941748010236135207787772303892296609903124
| 2025-04-16T16:30:42
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -553.507876
|
[
[
0.00564021,
-1.88511889,
0.00026767
],
[
-0.01412307,
-0.04944635,
-0.00062927
],
[
-0.00017719,
0.01847326,
0.0003209
],
[
0.00129345,
0.02660573,
0.00032704
],
[
0.00912658,
-0.05267811,
-0.00065286
],
[
0.0047326,
0.04347448,
-0.00011918
],
[
0.00301783,
0.03347881,
0.00013487
],
[
-0.00361007,
0.03732941,
0.01107347
],
[
-0.0096008,
0.04933215,
0.01095796
],
[
-0.00782792,
0.02651268,
0.0001174
],
[
0.0032449,
0.04303542,
-0.00126661
],
[
-0.01520928,
0.01881087,
0.01112327
],
[
-0.19572944,
-0.08604308,
-0.1356862
],
[
-0.36805894,
-0.2459218,
-0.1428366
],
[
0.01847049,
0.03750804,
0.01116242
],
[
-0.00090648,
-0.0531538,
0.00026505
],
[
0.00510354,
-0.01457352,
-0.00153392
],
[
0.06009938,
-0.02517633,
0.009458
],
[
-0.03500953,
-0.1215933,
0.00919741
],
[
-0.02286681,
-0.01864347,
-0.00155317
],
[
0.00341995,
0.79397392,
-0.00000912
],
[
-0.04128183,
0.00576339,
-0.00005695
],
[
-0.0004435,
-0.0213757,
0.00028036
],
[
0.00138643,
-0.02951774,
0.00027985
],
[
0.03458565,
0.01011158,
-0.00005288
],
[
-0.00086828,
-0.04064393,
0.00026879
],
[
-0.01404664,
-0.03353814,
-0.00158078
],
[
-0.03380434,
-0.11104092,
0.01135076
],
[
0.05710354,
-0.03481845,
0.01006167
],
[
-0.00379242,
-0.02656743,
-0.00153188
],
[
-0.07852839,
0.10754543,
-0.00112007
],
[
-0.00103018,
0.02552938,
0.01038063
],
[
-0.02929648,
0.03529278,
-0.00763781
],
[
0.0246424,
0.03492284,
0.01054794
],
[
0.08859292,
0.11585883,
-0.0011344
],
[
0.10741399,
0.11267785,
0.00005692
],
[
0.00887973,
0.03817201,
-0.00047492
],
[
-0.00321073,
0.02955865,
-0.00151489
],
[
-0.00272275,
0.03557787,
-0.00044661
],
[
-0.10911462,
0.11844279,
0.00005689
],
[
0.01074256,
0.02786405,
0.00029476
],
[
0.01809892,
0.03381626,
-0.00832394
],
[
-0.14492506,
-0.34084085,
-0.13264114
],
[
-0.00900228,
-0.00147708,
-0.00839337
],
[
-0.00450114,
0.03086382,
0.00028572
],
[
-0.1776807,
0.39867604,
0.00009348
],
[
0.02793357,
-0.03022564,
0.00035609
],
[
-0.00492208,
-0.02978425,
-0.00160641
],
[
-0.01952764,
-0.03171088,
0.00034272
],
[
0.17320696,
0.3903652,
0.00009646
],
[
0.00663449,
-0.04926179,
0.00009871
],
[
-0.00464475,
-0.03770122,
0.00029743
],
[
-0.00496416,
-0.03040534,
-0.00162648
],
[
0.01294283,
-0.03152248,
0.00034248
],
[
-0.01154352,
-0.0553787,
0.00009271
],
[
0.00400312,
-0.02714745,
0.00030626
],
[
-0.06223297,
0.00078884,
0.01123432
],
[
0.8202737,
0.85436795,
0.32085004
],
[
-0.06439662,
0.01087699,
0.00970598
],
[
-0.01098909,
-0.03030068,
0.00034302
]
] |
[
[
-1.2800041412419081e-26,
2.74883339079527e-28,
7.583321250547846e-31
],
[
2.74883214498822e-28,
5.0329038555495004e-26,
8.567607021290906e-31
],
[
7.583321250547846e-31,
8.567633603559754e-31,
4.521977234846775e-27
]
] | null | null | null | null | null | null | 1.885127
| 0.141431
| null |
CO_1070449476775536839471339
|
10704494767755368394713396153735533865873909625858779067710865855680196578431869386997055200112078065752455777992112845385720796767211269441433452038511286
|
963312209910325970496271500423512860532035058422503431378714644378421042241751654686976055852115160711159763587054342877443708162686975676942971819637810
|
[
[
12.32803404,
0,
0
],
[
0,
12.83666105,
0
],
[
0,
0,
20.1
]
] |
[
[
0,
4.307928507470706,
10.05
],
[
2.4656068080000004,
4.277928588763803,
10.05
],
[
4.931213616000001,
4.277928588763803,
10.05
],
[
7.3968204239999995,
4.277928588763803,
10.05
],
[
9.862427232000002,
4.277928588763803,
10.05
],
[
0,
8.5568155626416,
10.05
],
[
2.4656068080000004,
8.5568155626416,
10.05
],
[
4.931213616000001,
8.5568155626416,
10.05
],
[
7.3968204239999995,
8.5568155626416,
10.05
],
[
9.862427232000002,
8.5568155626416,
10.05
],
[
0,
12.835702536519396,
10.05
],
[
2.4656068080000004,
12.835702536519396,
10.05
],
[
4.931213616000001,
12.835702536519396,
10.05
],
[
7.3968204239999995,
12.835702536519396,
10.05
],
[
9.862427232000002,
12.835702536519396,
10.05
],
[
0,
1.427254171439869,
10.05
],
[
2.4656068080000004,
1.427254171439869,
10.05
],
[
4.931213616000001,
1.427254171439869,
10.05
],
[
7.3968204239999995,
1.427254171439869,
10.05
],
[
9.862427232000002,
1.427254171439869,
10.05
],
[
0,
5.706141145317665,
10.05
],
[
2.4656068080000004,
5.706141145317665,
10.05
],
[
4.931213616000001,
5.706141145317665,
10.05
],
[
7.3968204239999995,
5.706141145317665,
10.05
],
[
9.862427232000002,
5.706141145317665,
10.05
],
[
0,
9.985028119195462,
10.05
],
[
2.4656068080000004,
9.985028119195462,
10.05
],
[
4.931213616000001,
9.985028119195462,
10.05
],
[
7.3968204239999995,
9.985028119195462,
10.05
],
[
9.862427232000002,
9.985028119195462,
10.05
],
[
1.2328034040000002,
2.1384850376416,
10.05
],
[
3.6984102119999998,
2.1384850376416,
10.05
],
[
6.16401702,
2.1384850376416,
10.05
],
[
8.629623828,
2.1384850376416,
10.05
],
[
11.095230636,
2.1384850376416,
10.05
],
[
1.2328034040000002,
6.417372011519396,
10.05
],
[
3.6984102119999998,
6.417372011519396,
10.05
],
[
6.16401702,
6.417372011519396,
10.05
],
[
8.629623828,
6.417372011519396,
10.05
],
[
11.095230636,
6.417372011519396,
10.05
],
[
1.2328034040000002,
10.696259113763803,
10.05
],
[
3.6984102119999998,
10.696259113763803,
10.05
],
[
6.16401702,
10.696259113763803,
10.05
],
[
8.629623828,
10.696259113763803,
10.05
],
[
11.095230636,
10.696259113763803,
10.05
],
[
1.2328034040000002,
3.5666975941954617,
10.05
],
[
3.6984102119999998,
3.5666975941954617,
10.05
],
[
6.16401702,
3.5666975941954617,
10.05
],
[
8.629623828,
3.5666975941954617,
10.05
],
[
11.095230636,
3.5666975941954617,
10.05
],
[
1.2328034040000002,
7.845584696439869,
10.05
],
[
3.6984102119999998,
7.845584696439869,
10.05
],
[
6.16401702,
7.845584696439869,
10.05
],
[
8.629623828,
7.845584696439869,
10.05
],
[
11.095230636,
7.845584696439869,
10.05
],
[
1.2328034040000002,
12.124471670317666,
10.05
],
[
3.6984102119999998,
12.124471670317666,
10.05
],
[
6.150241181642342,
12.110127471793954,
10.027539456
],
[
8.629623828,
12.124471670317666,
10.05
],
[
11.095230636,
12.124471670317666,
10.05
]
] |
[
true,
true,
true
] |
C60
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 60
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__244"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5175237608713215383786825
|
5175237608713215383786825175938820866982114311937836471563062850569284984327704554400647381632704482776085565111405151910945804373385065838366693855368945
| 2025-04-16T21:17:22
|
DS_h0mshvvbxlai_0
| 1
|
VASP
|
DFT-PBE
| -558.263321
|
[
[
0.09541791,
-1.15964758,
-0.00045176
],
[
0.00223472,
0.01168015,
-0.00053598
],
[
0.02404635,
0.00207547,
-0.00055056
],
[
0.02203824,
0.02845897,
0.00699533
],
[
0.01028646,
-0.00393466,
0.00010762
],
[
0.01355872,
0.00284556,
-0.00002262
],
[
0.0300054,
0.00187734,
0.00010951
],
[
-0.00106387,
-0.0010531,
0.00017332
],
[
0.03099511,
-0.01007726,
-0.00046011
],
[
-0.00553979,
0.00890641,
-0.00054092
],
[
0.0303407,
0.00192158,
-0.00053376
],
[
0.02752681,
-0.00773605,
0.00702143
],
[
-0.0083801,
-0.0065769,
-0.01428035
],
[
0.0282168,
-0.00088807,
0.00031851
],
[
-0.03823049,
0.00491413,
-0.01522859
],
[
-1.21905867,
0.00284861,
-0.29352897
],
[
-0.04206454,
0.32253313,
0.00069835
],
[
-0.00158043,
-0.01980409,
0.00026107
],
[
-0.0265253,
0.00658264,
-0.01720988
],
[
-0.02047392,
-0.03837449,
0.00121316
],
[
-0.01189024,
0.01085733,
0.00001687
],
[
-0.0124455,
-0.0011663,
-0.00013422
],
[
-0.03174674,
-0.00409091,
-0.00049266
],
[
0.00845416,
-0.02915139,
-0.00020086
],
[
-0.03002958,
-0.02254259,
0.00071353
],
[
0.00641946,
0.00731769,
0.000253
],
[
-0.03189962,
-0.01251456,
-0.01725618
],
[
-0.02895246,
-0.00483467,
0.00120123
],
[
0.01004344,
0.0073999,
-0.00165313
],
[
-0.02819897,
-0.00474534,
0.00124347
],
[
0.22363581,
-0.00046454,
-0.03445476
],
[
0.51044858,
-0.0238283,
0.10741013
],
[
-0.25812022,
0.40018983,
-0.00027338
],
[
0.06378348,
0.00474059,
0.00002576
],
[
0.00180935,
0.02348709,
0.00117226
],
[
0.00651704,
0.00390353,
0.00001123
],
[
0.00873173,
0.02537789,
-0.00010485
],
[
-0.00661354,
-0.00244225,
-0.0000103
],
[
-0.00215871,
0.02133881,
0.00002535
],
[
0.01037335,
0.01191216,
0.00139452
],
[
-0.00376162,
0.04015503,
0.0000942
],
[
0.02283134,
0.03255548,
-0.00010073
],
[
-0.00961199,
0.009386,
-0.00025967
],
[
-0.0144337,
0.05270822,
-0.00481967
],
[
0.12788804,
0.1655628,
-0.00599681
],
[
-0.01256538,
0.00674251,
0.00131985
],
[
0.01780829,
0.01150332,
0.00004232
],
[
0.19761325,
-0.08006457,
0.14237411
],
[
-0.0691715,
0.11161096,
-0.00010054
],
[
0.00773033,
-0.03209281,
-0.00000945
],
[
-0.00603707,
-0.02102934,
0.00002765
],
[
0.00687645,
-0.00379325,
0.00139037
],
[
0.00373139,
-0.02039816,
-0.00028086
],
[
-0.00889782,
0.00170967,
0.00002489
],
[
-0.00583908,
-0.02340267,
0.00118909
],
[
0.00020651,
-0.01157725,
0.00001904
],
[
0.06276665,
-0.03986617,
-0.00602257
],
[
0.00218699,
-0.0313079,
0.00130983
],
[
0.00722971,
-0.00995598,
0.00002607
],
[
0.19361273,
0.07640651,
0.14240052
],
[
0.20024115,
0.30295687,
0.00007612
],
[
-0.05085345,
-0.03428029,
-0.00010232
],
[
-0.00866641,
-0.01060883,
-0.00025364
],
[
-0.02079575,
-0.05021589,
-0.0047896
]
] |
[
[
1.0702438792200675e-25,
6.627509374254146e-27,
1.932203184301115e-30
],
[
6.627511453705889e-27,
3.114910627660226e-25,
-2.4035176999172834e-38
],
[
1.9322168986770293e-30,
-2.4035176999172834e-38,
3.340412098657685e-27
]
] | null | null | null | null | null | null | 1.253902
| 0.102637
| null |
CO_1160042788685873879414552
|
11600427886858738794145525882471192470062656508772571946717364968235275328077449139615673137665173647380643323377565008754558937324208748787735686222546976
|
12258476114748924443790573800094794691055576534579115533079147975428828983268465862893584446807863283703427659787858224711388583098683694821674121449385586
|
[
[
13.78602148,
0,
0
],
[
0,
13.78602148,
0
],
[
0,
0,
20.1
]
] |
[
[
1.0363102614150133,
0.030000037063057605,
10.05
],
[
4.482815631415013,
0,
10.05
],
[
7.929321001415014,
0,
10.05
],
[
11.375826371415014,
0,
10.05
],
[
1.0363102614150133,
3.44650537,
10.05
],
[
4.482815631415013,
3.44650537,
10.05
],
[
7.929321001415014,
3.44650537,
10.05
],
[
11.375826371415014,
3.44650537,
10.05
],
[
1.0363102614150133,
6.89301074,
10.05
],
[
4.482815631415013,
6.89301074,
10.05
],
[
7.929321001415014,
6.89301074,
10.05
],
[
11.375826371415014,
6.89301074,
10.05
],
[
1.0363102614150133,
10.33951611,
10.05
],
[
4.482815631415013,
10.33951611,
10.05
],
[
7.929321001415014,
10.33951611,
10.05
],
[
11.392794895953672,
10.33951611,
10.074740085
],
[
2.410195108584987,
0,
10.05
],
[
5.856700478584987,
0,
10.05
],
[
9.303205848584987,
0,
10.05
],
[
12.749711218584988,
0,
10.05
],
[
2.410195108584987,
3.44650537,
10.05
],
[
5.856700478584987,
3.44650537,
10.05
],
[
9.303205848584987,
3.44650537,
10.05
],
[
12.749711218584988,
3.44650537,
10.05
],
[
2.410195108584987,
6.89301074,
10.05
],
[
5.856700478584987,
6.89301074,
10.05
],
[
9.303205848584987,
6.89301074,
10.05
],
[
12.749711218584988,
6.89301074,
10.05
],
[
2.410195108584987,
10.33951611,
10.05
],
[
5.856700478584987,
10.33951611,
10.05
],
[
9.303205848584987,
10.33951611,
10.05
],
[
12.749711218584988,
10.33951611,
10.05
],
[
0,
1.0363102614150133,
10.05
],
[
3.44650537,
1.0363102614150133,
10.05
],
[
6.89301074,
1.0363102614150133,
10.05
],
[
10.33951611,
1.0363102614150133,
10.05
],
[
0,
4.482815631415013,
10.05
],
[
3.44650537,
4.482815631415013,
10.05
],
[
6.89301074,
4.482815631415013,
10.05
],
[
10.33951611,
4.482815631415013,
10.05
],
[
0,
7.929321001415014,
10.05
],
[
3.44650537,
7.929321001415014,
10.05
],
[
6.89301074,
7.929321001415014,
10.05
],
[
10.33951611,
7.929321001415014,
10.05
],
[
0,
11.375826371415014,
10.05
],
[
3.44650537,
11.375826371415014,
10.05
],
[
6.89301074,
11.375826371415014,
10.05
],
[
10.33951611,
11.375826371415014,
10.05
],
[
0,
2.410195108584987,
10.05
],
[
3.44650537,
2.410195108584987,
10.05
],
[
6.89301074,
2.410195108584987,
10.05
],
[
10.33951611,
2.410195108584987,
10.05
],
[
0,
5.856700478584987,
10.05
],
[
3.44650537,
5.856700478584987,
10.05
],
[
6.89301074,
5.856700478584987,
10.05
],
[
10.33951611,
5.856700478584987,
10.05
],
[
0,
9.303205848584987,
10.05
],
[
3.44650537,
9.303205848584987,
10.05
],
[
6.89301074,
9.303205848584987,
10.05
],
[
10.33951611,
9.303205848584987,
10.05
],
[
0,
12.749711218584988,
10.05
],
[
3.44650537,
12.749711218584988,
10.05
],
[
6.89301074,
12.749711218584988,
10.05
],
[
10.33951611,
12.749711218584988,
10.05
]
] |
[
true,
true,
true
] |
C64
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"test_images__13"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.