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_1126646912372155569152510
|
11266469123721555691525102465416487902339631568272464713587581993865737646765478188041132175844123519136583674725474984282949742188037574392787941131932368
| 2025-04-16T16:54:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.082151
|
[
[
-0.328143,
0.618594,
-0.025719
],
[
1.423453,
2.651283,
2.642174
],
[
0.512006,
-2.632126,
-1.84281
],
[
-0.031872,
-0.712689,
0.137989
],
[
-0.445874,
-0.363481,
2.215477
],
[
4.1151,
-2.404509,
0.242432
],
[
-4.347789,
-0.086814,
-0.47003
],
[
-1.492621,
-4.560995,
0.452304
],
[
-0.335059,
-2.33288,
1.049623
],
[
-3.954885,
-3.7164,
-0.215763
],
[
-2.323578,
-2.129167,
-0.683615
],
[
-5.268259,
-2.577964,
-2.117156
],
[
-1.775411,
3.643353,
2.229208
],
[
0.905341,
3.933014,
0.253826
],
[
1.349969,
3.467539,
0.972066
],
[
-4.202744,
-3.063202,
1.694814
],
[
2.273155,
2.464934,
-1.741322
],
[
-1.884898,
-1.328433,
-2.622373
],
[
-0.438837,
-0.82491,
-1.623524
],
[
0.316262,
-1.739514,
-1.80275
],
[
-1.452841,
0.841829,
-0.35566
],
[
4.081928,
-2.641217,
-1.693257
],
[
0.652906,
0.793159,
-2.575452
],
[
1.258731,
0.582341,
-0.879942
],
[
2.525937,
-3.320324,
-0.221138
],
[
0.889562,
1.848879,
2.232114
],
[
-1.132451,
0.92473,
3.262262
],
[
2.214265,
1.701889,
0.932728
],
[
0.928922,
-1.445322,
1.580753
],
[
0.282128,
-0.641109,
0.968908
],
[
1.921646,
-1.05369,
1.664577
],
[
0.546249,
-0.480544,
1.499881
],
[
1.350395,
3.615355,
-3.118637
],
[
-0.413752,
-0.487036,
-0.587691
],
[
-0.938574,
0.427176,
0.763368
],
[
-0.77281,
-2.987238,
-1.431061
],
[
-1.767545,
1.432928,
2.106523
],
[
4.946547,
0.507509,
1.262052
],
[
-1.23268,
1.573323,
0.373654
],
[
1.882778,
-0.949035,
-0.304558
],
[
0.492695,
2.567406,
0.97522
],
[
1.971307,
1.868901,
-2.031346
],
[
-1.124074,
1.701815,
0.198487
],
[
-1.517205,
-0.698876,
-0.338572
],
[
1.893734,
1.587062,
-0.182107
],
[
2.327073,
-1.137254,
-0.4072
],
[
1.113231,
1.199467,
-1.581299
],
[
-1.046537,
1.145015,
0.108905
],
[
1.30934,
2.057969,
-0.068543
],
[
-0.53681,
0.074521,
-0.896045
],
[
-0.290056,
3.089789,
-1.788909
],
[
0.408154,
2.950487,
1.598247
],
[
-0.802423,
-1.653371,
0.646007
],
[
-3.679312,
1.511721,
1.011749
],
[
-0.537148,
-1.469047,
-1.034799
],
[
2.114854,
-0.306113,
0.138526
],
[
-0.454635,
-0.433975,
0.735153
],
[
-1.902877,
-0.796548,
0.874781
],
[
-1.684252,
-2.595749,
0.604689
],
[
2.14178,
0.777073,
-2.812672
]
] |
[] | null | null | null | null | null | null | 6.235607
| 2.954982
| null |
CO_1267957014597433104112671
|
12679570145974331041126713008240335171075822588527596901217566890981902647898633547901168444577065775000581145313100643995539386537293223475029684712226469
|
6841097018821359181490603617520150956419577660902121875578776933664375510277255918221298217938801020966445460821280070692202190508425140283506073752147819
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.87714,
3.24593,
-0.11966
],
[
0.4588,
7.04499,
1.14852
],
[
3.6854,
4.02456,
2.98725
],
[
4.55716,
5.38371,
0.27715
],
[
-0.07745,
9.00139,
9.35137
],
[
9.51859,
8.45637,
6.02557
],
[
8.72915,
5.46417,
-0.51836
],
[
0.95377,
3.76348,
4.02193
],
[
2.50638,
8.03642,
5.73067
],
[
7.79795,
3.29827,
7.2271
],
[
2.27144,
9.24566,
1.21174
],
[
7.08415,
0.76978,
1.85196
],
[
0.11288,
1.33685,
2.11521
],
[
6.42054,
7.51724,
-0.27221
],
[
0.20999,
6.68092,
4.11413
],
[
5.56026,
3.71765,
5.51813
],
[
0.12766,
1.76175,
6.50953
],
[
3.53247,
1.21002,
5.98961
],
[
4.35358,
5.94807,
7.59073
],
[
4.29731,
1.14106,
3.00665
],
[
3.546,
6.81689,
6.46501
],
[
9.18252,
2.58561,
7.27179
],
[
9.70248,
6.68589,
2.24924
],
[
5.90306,
0.81971,
3.05356
],
[
7.77729,
6.76672,
-0.05563
],
[
5.36556,
3.9895,
-0.30126
],
[
3.58764,
0.93512,
4.345
],
[
4.9303,
3.68533,
3.99688
],
[
3.39537,
9.35443,
5.64092
],
[
3.74683,
5.03781,
1.68452
],
[
-0.04578,
2.76414,
5.08469
],
[
9.11159,
7.55966,
4.65749
],
[
9.66463,
8.28571,
0.30659
],
[
6.77263,
2.15847,
1.05322
],
[
2.52338,
4.18244,
4.06196
],
[
0.5852,
3.02783,
2.62685
],
[
0.26898,
5.12058,
4.20621
],
[
8.54297,
0.80922,
2.2808
],
[
2.07694,
7.49199,
1.19189
],
[
1.14412,
0.27585,
2.70589
],
[
6.63548,
9.03273,
0.33819
],
[
3.27236,
5.15289,
8.84554
],
[
5.14992,
4.7051,
6.72059
],
[
9.21042,
8.44238,
7.644
],
[
3.70649,
9.4618,
1.74003
],
[
0.2108,
5.88254,
0.11462
],
[
3.48679,
2.43859,
2.42666
],
[
8.32366,
4.04845,
0.23206
],
[
4.72734,
2.19485,
6.2383
],
[
1.17891,
8.19513,
6.70609
],
[
9.46816,
0.21584,
6.30851
],
[
8.02403,
4.7222,
7.78008
],
[
2.04114,
0.01284,
0.16266
],
[
1.98897,
1.51883,
6.45835
],
[
-0.01277,
1.35582,
0.50669
],
[
7.07804,
3.37359,
5.72598
],
[
1.75792,
7.42115,
4.32224
],
[
5.68687,
6.89779,
8.02502
],
[
5.31201,
6.8423,
0.63742
],
[
6.70774,
2.29718,
8.26647
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2869"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127278121281863419627913
|
11272781212818634196279133280397285994352825006332574150805989977720921673189314186128063493582007491676952569600694421850855891307865974975671241964458267
| 2025-04-16T16:55:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.582332
|
[
[
-2.46908,
1.355141,
0.17896
],
[
-0.235297,
-1.015931,
0.717298
],
[
-2.204488,
-1.716729,
2.247733
],
[
1.797345,
-0.021383,
-1.295411
],
[
-0.261136,
-0.193004,
0.385844
],
[
-0.951543,
-2.816242,
3.284801
],
[
-5.507648,
-0.790157,
-1.808181
],
[
-2.322231,
1.532186,
1.014091
],
[
-1.83901,
-2.196518,
-1.489359
],
[
3.47453,
-2.274502,
0.660878
],
[
2.447812,
-1.698211,
-1.638451
],
[
4.452717,
-4.055123,
2.385092
],
[
-2.641958,
0.596666,
-0.527458
],
[
-1.36393,
-1.688837,
0.973422
],
[
4.277256,
-5.558798,
-4.466912
],
[
-3.234274,
-1.990127,
2.34945
],
[
1.449126,
4.789734,
0.983781
],
[
1.809188,
-2.220913,
-1.891295
],
[
-0.994736,
-1.566693,
1.721887
],
[
-0.616821,
2.358451,
0.549194
],
[
-0.968326,
1.321905,
-1.997711
],
[
0.6105,
0.753436,
0.21168
],
[
-1.319477,
0.707956,
2.52836
],
[
-2.923247,
-0.309098,
3.357089
],
[
4.084765,
-3.450649,
-1.413604
],
[
-0.287909,
-0.93095,
0.620528
],
[
-1.689194,
0.53123,
4.685707
],
[
1.456618,
1.439102,
-1.0465
],
[
0.525444,
1.691012,
-1.036276
],
[
1.479514,
-0.812947,
1.741549
],
[
0.211184,
-1.611599,
0.781429
],
[
-2.223095,
1.685226,
3.652759
],
[
0.993778,
2.129716,
-2.879963
],
[
-1.142897,
7.913874,
-6.53641
],
[
1.313853,
0.42102,
0.139756
],
[
0.504029,
0.342537,
2.541068
],
[
2.449375,
-1.445482,
-0.971777
],
[
4.435021,
0.370395,
0.71361
],
[
0.923803,
1.55853,
-1.419206
],
[
-1.618713,
2.125025,
1.576717
],
[
0.227488,
-1.805917,
-1.796822
],
[
2.522814,
0.268088,
-2.019401
],
[
-0.907649,
-2.939073,
-2.250903
],
[
2.192562,
0.922932,
1.632555
],
[
-1.840413,
-0.803862,
-2.068717
],
[
1.409711,
0.790504,
-0.112233
],
[
0.998804,
-1.054013,
-1.074145
],
[
0.458052,
0.43526,
2.029947
],
[
-0.401748,
0.825976,
-0.047597
],
[
-1.389202,
-0.004988,
-0.078352
],
[
-0.073105,
2.499337,
-3.243898
],
[
-0.172996,
0.183255,
-2.624236
],
[
-0.627717,
-0.003946,
0.934335
],
[
-2.350206,
0.014582,
-1.54157
],
[
0.436087,
-1.830202,
-0.235725
],
[
-1.125149,
1.185265,
-2.875776
],
[
-0.533957,
1.515141,
1.936464
],
[
2.855685,
3.740619,
3.727092
],
[
-3.657911,
0.52496,
-0.877302
],
[
0.091973,
0.270968,
0.997828
]
] |
[] | null | null | null | null | null | null | 10.327646
| 3.195176
| null |
CO_1594397175659274544031146
|
1594397175659274544031146674563208283959330951725873176164524772959328317000317381543060932543732034452051673132011085526802795979373639844005297126835565
|
5932751297303080440213442979677038390536446515912200746832941310855748586937863400391438205484489566760696596608123928650775272378570307198112619961147666
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.74819,
2.27355,
9.26299
],
[
0.57404,
7.2057,
1.01988
],
[
3.93986,
3.98683,
2.69067
],
[
4.982,
5.14416,
0.18185
],
[
9.42057,
8.62277,
8.53387
],
[
-0.09578,
8.24934,
6.06563
],
[
8.76751,
4.67653,
9.13041
],
[
0.73042,
3.49008,
3.07783
],
[
2.77606,
7.70748,
5.82135
],
[
8.09873,
2.88709,
6.85288
],
[
1.97099,
9.38689,
0.69327
],
[
6.81473,
0.35244,
1.15806
],
[
9.6771,
1.09401,
1.364
],
[
6.29746,
6.76692,
9.11667
],
[
0.40195,
6.67305,
3.99566
],
[
5.56026,
3.71765,
5.51813
],
[
0.30039,
1.17894,
5.49538
],
[
3.60174,
0.90843,
5.63371
],
[
4.16941,
5.63448,
7.55044
],
[
4.4532,
0.84871,
2.55393
],
[
3.04944,
6.31596,
6.69746
],
[
9.1292,
1.81302,
6.06375
],
[
0.13147,
7.2104,
2.51738
],
[
5.77959,
0.06343,
2.21195
],
[
7.63537,
6.04942,
8.72808
],
[
5.32548,
3.2457,
9.42949
],
[
3.90257,
0.35342,
3.92733
],
[
4.47628,
4.12049,
4.32862
],
[
3.74614,
8.98822,
5.7917
],
[
3.93603,
5.03272,
1.43921
],
[
0.36303,
2.24821,
4.16662
],
[
9.45125,
6.89716,
4.76541
],
[
9.46722,
8.0609,
-0.05346
],
[
6.80671,
1.42807,
0.17813
],
[
2.29105,
3.73306,
2.8765
],
[
0.1292,
2.75622,
1.631
],
[
-0.07521,
4.9514,
3.72666
],
[
8.1171,
0.74934,
2.03478
],
[
2.09095,
7.73537,
1.09794
],
[
0.87537,
0.12193,
2.16564
],
[
6.83307,
8.75478,
-0.1335
],
[
3.40381,
5.10649,
9.02012
],
[
5.30493,
4.7333,
6.82661
],
[
8.81553,
8.17694,
6.98562
],
[
3.4133,
0.43026,
1.43973
],
[
0.31403,
5.6365,
0.56955
],
[
4.55413,
2.51116,
2.46973
],
[
8.20041,
3.95753,
-0.26736
],
[
4.82282,
2.01627,
5.84961
],
[
1.44022,
8.2322,
6.57572
],
[
-0.27736,
9.45327,
5.13211
],
[
9.14117,
3.84825,
7.78465
],
[
1.09351,
8.85159,
9.0014
],
[
2.08491,
1.26234,
6.12466
],
[
9.36295,
0.89752,
-0.29296
],
[
7.1559,
3.54248,
5.77742
],
[
2.07827,
6.90099,
4.30119
],
[
5.23369,
6.75008,
7.79951
],
[
6.36496,
6.14144,
0.45744
],
[
7.07741,
1.90383,
7.69406
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8857"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127123675470334475229139
|
11271236754703344752291392212987553593640215089134137457087956024997142945705120445455181925382645268689141953863011237006413642915330926614343450018683302
| 2025-04-16T17:24:18
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.471463
|
[
[
-3.55337,
0.75534,
0.666335
],
[
-1.114135,
2.532991,
1.364085
],
[
-1.474835,
2.445872,
2.695562
],
[
0.488513,
0.332076,
-1.549673
],
[
0.077152,
-1.144221,
1.720642
],
[
-1.812094,
4.000308,
1.880626
],
[
1.488828,
-0.305047,
5.829316
],
[
-1.088461,
-3.705246,
-1.96885
],
[
0.984386,
0.302832,
-0.091223
],
[
1.89816,
0.042561,
1.526688
],
[
2.287776,
0.039769,
-1.399266
],
[
-3.164652,
-0.881855,
-4.791331
],
[
-0.796912,
1.023667,
1.869854
],
[
-0.381796,
3.399223,
-0.353103
],
[
0.842436,
-2.654497,
-1.723649
],
[
1.004757,
-1.747161,
-2.08631
],
[
2.940766,
-1.159309,
-0.232326
],
[
-0.651152,
-1.395236,
-0.52667
],
[
0.964859,
1.79339,
-0.032031
],
[
1.268048,
-4.306102,
-0.790051
],
[
2.494399,
-1.796912,
1.120413
],
[
0.268403,
0.523968,
-0.52369
],
[
1.938894,
-0.533492,
-1.681142
],
[
-1.566128,
1.411324,
2.010748
],
[
1.637816,
0.761909,
0.471458
],
[
3.030583,
-2.892171,
-0.333535
],
[
-0.514101,
-0.096359,
2.234161
],
[
0.56239,
-0.967634,
-0.014003
],
[
0.16937,
1.408316,
0.611959
],
[
-0.733432,
-0.606454,
1.224301
],
[
-0.504738,
-1.343194,
2.623758
],
[
-0.630945,
-1.179914,
-1.623325
],
[
1.483426,
0.969322,
0.584945
],
[
-1.22809,
-0.772088,
0.797434
],
[
0.223744,
-0.613269,
1.090828
],
[
-0.495945,
0.528698,
0.906284
],
[
-1.737806,
4.45687,
1.397333
],
[
4.765282,
0.585895,
1.711879
],
[
-2.173456,
1.983504,
0.354442
],
[
-0.781367,
-0.001686,
0.135658
],
[
2.348371,
1.291323,
0.205417
],
[
-0.684789,
0.459457,
-0.124996
],
[
-0.888547,
2.286001,
1.922946
],
[
-0.346744,
-1.425196,
-5.569317
],
[
-0.671947,
2.135663,
1.013037
],
[
-1.291427,
-2.240052,
-1.11102
],
[
1.075563,
-0.748979,
-2.465537
],
[
1.715832,
0.951757,
0.016922
],
[
-1.032587,
-0.461275,
0.331128
],
[
-2.0156,
2.267198,
1.472549
],
[
2.203334,
-1.341263,
0.1249
],
[
-0.483559,
-1.66512,
-5.403022
],
[
0.637043,
-1.772569,
1.577473
],
[
-1.97871,
-0.028934,
-2.199171
],
[
0.455482,
0.603072,
1.786485
],
[
-0.663825,
1.51641,
-2.172324
],
[
-0.986812,
-1.323791,
-3.340325
],
[
-2.638388,
-1.002042,
-1.073068
],
[
-1.317613,
-0.918676,
0.566526
],
[
0.160578,
0.246013,
-0.644956
]
] |
[] | null | null | null | null | null | null | 6.024167
| 2.77242
| null |
CO_6477408298132175332230463
|
6477408298132175332230463981350823101189900199273341617255914547852709384726246680577104908073098014040010850823940936646034966303402678350832519183641786
|
3656553982409265752219264989163052892146600728562325823908462976843322198737930345020563950446474915608192581572951862494684887132420413416890489618232718
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.28486,
3.0458,
-0.19115
],
[
0.85595,
7.16618,
1.24049
],
[
4.28847,
4.07927,
2.66301
],
[
5.0155,
5.37146,
0.26274
],
[
0.11717,
9.05338,
9.14437
],
[
0.18419,
8.53389,
6.39508
],
[
9.00172,
5.3169,
-0.34145
],
[
1.30368,
3.83021,
3.51461
],
[
2.93507,
8.05575,
5.84448
],
[
8.08617,
3.12215,
7.18897
],
[
2.44024,
9.2354,
0.90149
],
[
7.26985,
0.48157,
1.80115
],
[
0.23302,
1.36302,
1.76143
],
[
6.81985,
7.3436,
-0.11918
],
[
0.56883,
6.83732,
4.29771
],
[
5.56026,
3.71765,
5.51813
],
[
0.47742,
1.87242,
6.02044
],
[
3.60427,
1.27701,
5.59892
],
[
4.69748,
5.96695,
7.54227
],
[
4.52425,
1.15728,
2.70801
],
[
3.83813,
7.10484,
6.71599
],
[
9.52894,
2.53421,
6.71256
],
[
0.06447,
7.48096,
2.8725
],
[
6.13516,
0.67654,
2.88363
],
[
8.16806,
6.58102,
0.02918
],
[
5.75017,
4.05666,
-0.2421
],
[
3.47246,
1.23958,
3.90748
],
[
5.26411,
4.3907,
3.99744
],
[
3.69268,
9.342,
5.2326
],
[
4.04246,
5.10115,
1.45404
],
[
0.80107,
2.65595,
4.56727
],
[
9.62978,
7.23033,
5.19905
],
[
0.09682,
8.22102,
0.15265
],
[
7.14018,
1.7138,
0.63435
],
[
2.79131,
4.28772,
3.27353
],
[
0.82737,
2.86521,
2.11066
],
[
0.53906,
5.10366,
3.96073
],
[
8.77716,
0.62191,
2.03467
],
[
2.49891,
7.51386,
1.11655
],
[
1.43319,
0.32417,
2.30932
],
[
6.59468,
8.85269,
0.47458
],
[
3.89854,
5.3826,
8.82173
],
[
4.99021,
4.71695,
6.54104
],
[
9.35938,
8.67145,
7.48289
],
[
4.00858,
9.59954,
1.18969
],
[
0.50918,
5.71804,
0.75147
],
[
4.46009,
2.62548,
2.17076
],
[
8.27418,
4.07538,
0.50886
],
[
4.96202,
2.20682,
5.70511
],
[
1.70731,
8.20827,
6.84192
],
[
-0.18179,
0.32396,
6.10548
],
[
8.65553,
4.43296,
8.10405
],
[
1.78492,
-0.42061,
9.77543
],
[
2.38451,
1.74166,
6.64218
],
[
9.87284,
1.16489,
-0.21397
],
[
7.11013,
3.35443,
5.99089
],
[
2.10676,
7.20116,
4.78824
],
[
6.15624,
6.69185,
8.17532
],
[
5.9283,
6.53568,
0.90344
],
[
7.31463,
2.11894,
8.2169
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1785"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127127795210338721252348
|
11271277952103387212523483019758109759606972695777869673368249570419304252804052156292466533490385703923032696419986109629067397872409590132730452522769399
| 2025-04-16T17:07:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.127346
|
[
[
-0.183506,
-0.027058,
2.067096
],
[
2.373883,
1.300134,
-2.2252
],
[
-2.27018,
-5.326919,
1.8437
],
[
-2.809004,
2.938673,
4.047832
],
[
4.819735,
-4.061205,
1.290416
],
[
-1.146656,
-2.598932,
0.637767
],
[
1.976166,
-2.553958,
-1.013828
],
[
1.262898,
-1.132516,
-3.929563
],
[
1.863303,
0.26532,
-0.899188
],
[
0.293182,
-0.482172,
0.993481
],
[
2.759691,
2.118642,
3.794465
],
[
-0.536921,
-0.339916,
1.071083
],
[
2.130714,
3.922773,
-2.084679
],
[
1.73915,
-1.542799,
-3.358521
],
[
1.440166,
4.551275,
1.217627
],
[
0.34521,
4.925092,
-0.225288
],
[
1.094137,
0.568335,
1.647796
],
[
-2.042648,
-0.373996,
2.585428
],
[
1.674899,
1.046155,
-0.168949
],
[
-3.853169,
1.099261,
2.203981
],
[
-0.364973,
0.809807,
-0.239829
],
[
-1.614614,
1.147232,
-0.793873
],
[
-0.153209,
-1.474111,
2.512492
],
[
2.270215,
-0.876266,
-1.814311
],
[
-3.811088,
2.889269,
0.255684
],
[
2.865698,
-3.7549,
-0.743802
],
[
-0.193067,
-0.633973,
-4.053431
],
[
1.555528,
-0.562841,
2.278309
],
[
0.926997,
-1.114644,
-0.550891
],
[
0.458363,
2.739729,
-4.25125
],
[
-0.664411,
-1.774097,
4.222315
],
[
-0.436046,
1.792759,
-0.025581
],
[
-1.358363,
-1.441874,
0.082343
],
[
0.672907,
2.171439,
-1.657215
],
[
1.572837,
0.12068,
-0.827267
],
[
1.594852,
0.813964,
-0.96168
],
[
-0.928802,
-1.998722,
-0.598193
],
[
-1.279128,
-2.007055,
0.112676
],
[
-1.507425,
-1.826272,
0.708995
],
[
2.28284,
-1.066997,
-2.199235
],
[
0.760841,
1.697578,
0.986836
],
[
0.777797,
-0.712933,
-1.01296
],
[
0.468244,
-0.943743,
0.771881
],
[
0.413291,
0.518711,
-2.368619
],
[
-2.734855,
-0.078712,
-1.034831
],
[
-0.755277,
-0.780212,
0.178963
],
[
-1.515612,
0.480489,
0.740593
],
[
-1.833164,
-0.601175,
0.387577
],
[
-1.660204,
-3.6112,
1.737596
],
[
0.129863,
0.011374,
-0.734006
],
[
-0.251328,
-1.178126,
-0.986708
],
[
0.893913,
1.758405,
-0.795511
],
[
-0.919611,
1.985891,
-3.200776
],
[
-1.489709,
0.157885,
-0.645809
],
[
-2.607229,
5.076401,
5.522475
],
[
0.646671,
0.327327,
-0.080925
],
[
-1.354038,
1.188762,
-0.308091
],
[
0.160132,
0.284105,
0.706137
],
[
-1.770829,
-1.975982,
1.378671
],
[
-0.15664,
-1.838401,
-2.184436
]
] |
[] | null | null | null | null | null | null | 7.941361
| 2.983543
| null |
CO_8036187084948998525466326
|
8036187084948998525466326310336087413408200848401012200323774954808642743377194629458149442272116765294297556770329584477487905761386995053315822420133122
|
9003175563537932803629381164310989111119138090858326483353462792916674612717351084262433528925552753130193493963416885677816639239634804045887679733407791
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.13177,
3.40389,
-0.27824
],
[
0.77471,
7.40143,
0.91284
],
[
4.19814,
4.26567,
2.79509
],
[
5.02781,
5.70862,
0.27977
],
[
-0.28494,
9.18107,
8.6269
],
[
-0.00712,
8.88577,
5.92109
],
[
9.09164,
5.47216,
-0.3824
],
[
0.92183,
3.83502,
3.37222
],
[
2.62723,
8.02478,
5.94452
],
[
8.24326,
3.27732,
7.01345
],
[
2.23827,
9.50253,
0.54908
],
[
7.12121,
0.71409,
1.36251
],
[
9.86547,
1.14043,
1.48256
],
[
6.88587,
7.5991,
-0.21204
],
[
0.69027,
6.81001,
3.83654
],
[
5.56026,
3.71765,
5.51813
],
[
0.74154,
2.10411,
5.83142
],
[
3.77442,
1.28558,
5.49081
],
[
4.34925,
5.90642,
7.64098
],
[
4.76461,
1.23472,
2.46104
],
[
3.56715,
7.08034,
6.87082
],
[
-0.24,
2.57131,
7.13091
],
[
0.39101,
7.70886,
2.42611
],
[
6.16934,
0.59735,
2.75958
],
[
8.41809,
6.81629,
0.02903
],
[
5.85472,
4.53511,
-0.26798
],
[
3.9992,
1.088,
3.98502
],
[
5.12323,
4.45849,
4.0639
],
[
3.34642,
-0.18158,
6.22413
],
[
4.27752,
5.38757,
1.78318
],
[
0.36289,
3.01552,
4.55845
],
[
9.71751,
7.41623,
4.62335
],
[
0.21456,
8.4689,
-0.21689
],
[
6.63452,
1.96714,
0.47598
],
[
2.54961,
3.99032,
3.32249
],
[
0.19918,
2.82752,
2.23341
],
[
0.36,
5.33995,
3.53138
],
[
8.45611,
1.16473,
2.17379
],
[
2.42248,
7.9444,
0.78905
],
[
1.08398,
0.36802,
2.41886
],
[
6.99385,
9.1767,
-0.18106
],
[
3.52606,
5.60417,
9.07147
],
[
4.73387,
4.81796,
6.49192
],
[
8.94925,
8.79277,
6.90076
],
[
3.95847,
0.2639,
1.46416
],
[
0.67433,
5.87835,
0.38135
],
[
4.84816,
2.8394,
2.08763
],
[
8.48879,
4.1746,
0.38828
],
[
5.09098,
2.27812,
5.72312
],
[
1.29657,
8.40468,
6.79749
],
[
0.24993,
0.55511,
5.78725
],
[
8.61417,
4.52867,
7.96371
],
[
1.48282,
-0.26846,
9.61837
],
[
2.43296,
2.14435,
6.06106
],
[
9.49131,
0.94357,
-0.3195
],
[
7.20242,
3.62798,
5.78042
],
[
2.25138,
7.01416,
4.60977
],
[
5.84323,
6.51286,
8.21542
],
[
5.88382,
7.05898,
0.84471
],
[
7.22595,
2.60585,
8.15882
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3385"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127389314951805330865813
|
11273893149518053308658130909035907317801682306115503754545600312594555763417215749747443729685782756476562901016122994262064844287713938229348668850019186
| 2025-04-16T18:26:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.209235
|
[
[
1.103258,
4.349249,
-1.549531
],
[
-2.560354,
-0.756066,
-0.459859
],
[
-0.466752,
1.05031,
0.534051
],
[
-0.739005,
0.921681,
1.408648
],
[
3.856807,
-3.057892,
-3.40267
],
[
-0.191307,
1.900238,
-0.267404
],
[
-0.823779,
-1.032413,
3.538271
],
[
-1.027045,
-0.169793,
-3.008641
],
[
0.410345,
-0.461076,
-1.025757
],
[
-0.989003,
3.422423,
3.737393
],
[
0.870053,
-1.126495,
-2.202837
],
[
-1.934301,
0.167499,
0.551072
],
[
0.07427,
0.986894,
0.190019
],
[
-0.822541,
2.496468,
0.074527
],
[
0.163893,
-2.568646,
6.787919
],
[
2.678458,
1.571248,
3.219692
],
[
4.162177,
3.806723,
-1.410656
],
[
-4.366814,
-4.730175,
-1.801054
],
[
1.666757,
-1.742744,
1.800985
],
[
0.982354,
0.909615,
2.57837
],
[
-1.110388,
2.798804,
-2.095372
],
[
-1.839176,
1.716141,
0.023712
],
[
-0.883191,
2.459013,
-7.780125
],
[
0.815552,
-0.360938,
-1.265336
],
[
1.410925,
-1.325682,
0.704773
],
[
2.331908,
-2.744676,
0.048137
],
[
1.619719,
0.535599,
-1.702069
],
[
-0.686553,
0.787423,
-1.448827
],
[
-0.571278,
0.568346,
0.918303
],
[
1.077986,
0.993106,
-1.095834
],
[
-0.600748,
-1.977889,
3.741753
],
[
0.888604,
-1.787517,
-1.956596
],
[
1.196704,
-0.521643,
0.301112
],
[
-0.122993,
-0.967503,
0.87221
],
[
-0.803846,
-0.201562,
1.114908
],
[
0.115809,
-1.628277,
-0.426321
],
[
0.216108,
-0.889565,
1.847125
],
[
0.334252,
0.255864,
-0.347821
],
[
-2.13613,
-1.663229,
1.193561
],
[
-1.978387,
0.663581,
0.254508
],
[
-0.046971,
0.632889,
0.418539
],
[
-0.651048,
1.151251,
-1.917388
],
[
-0.586888,
-2.07743,
-1.209211
],
[
0.993214,
-2.255134,
0.252461
],
[
-1.376376,
0.424807,
-1.63322
],
[
3.235691,
0.739624,
2.005636
],
[
0.05692,
-2.954017,
0.07471
],
[
-0.738649,
0.504433,
-0.381308
],
[
4.145221,
3.628135,
1.168313
],
[
0.326322,
-0.66599,
0.573643
],
[
-1.509207,
-2.559012,
0.833717
],
[
0.319399,
-3.518937,
-2.547663
],
[
-1.597457,
1.926551,
0.499147
],
[
-2.35193,
0.233521,
-1.004737
],
[
-0.364644,
3.208658,
1.408613
],
[
-1.983468,
-0.98125,
-1.114838
],
[
0.874451,
1.243739,
3.257475
],
[
-2.119821,
0.035792,
0.382739
],
[
0.410589,
-0.636027,
-0.447326
],
[
1.625451,
-0.714161,
-2.835218
]
] |
[] | null | null | null | null | null | null | 8.207138
| 2.877698
| null |
CO_7775089170875889425844666
|
7775089170875889425844666929890977639332404443749158150140280110270591346294102114854376231936985639953204221595158687954835112387616349849268168501062056
|
6434644746567908695535450670766789126692415300855279497770848383633515878343825568473739193924190515934569155778447203268764625434059356330133105024962096
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.14081,
3.54167,
-0.08491
],
[
0.67675,
8.12415,
0.66556
],
[
3.97829,
4.35145,
2.83749
],
[
4.85273,
5.77279,
0.29221
],
[
-0.3449,
0.27629,
9.63388
],
[
0.02615,
9.40404,
6.05717
],
[
8.36653,
5.42896,
8.88516
],
[
0.99868,
4.55747,
3.85465
],
[
2.66677,
8.16373,
5.66031
],
[
8.18371,
3.17537,
6.97798
],
[
2.38192,
0.37879,
1.33081
],
[
7.17166,
0.96494,
1.81492
],
[
-0.02827,
1.95892,
2.30655
],
[
6.45622,
7.9557,
-0.44206
],
[
0.44937,
7.57472,
3.66271
],
[
5.56026,
3.71765,
5.51813
],
[
0.86455,
2.30816,
6.28809
],
[
3.70718,
1.44464,
5.91659
],
[
4.38754,
6.26539,
7.39208
],
[
4.30457,
1.52957,
2.86654
],
[
3.14559,
6.72804,
6.51587
],
[
-0.27118,
2.59343,
7.37798
],
[
0.3731,
8.31558,
2.38559
],
[
5.95381,
1.27035,
3.04646
],
[
7.30033,
6.64127,
8.88607
],
[
5.80429,
4.55238,
0.03881
],
[
3.29349,
1.51971,
4.29719
],
[
5.11585,
4.13583,
4.05767
],
[
3.8203,
-0.3443,
5.97566
],
[
3.98652,
5.44324,
1.66004
],
[
0.99642,
3.68594,
5.17091
],
[
9.38245,
8.32634,
4.61378
],
[
9.58425,
9.15091,
-0.40031
],
[
6.96065,
2.27951,
0.82646
],
[
2.55177,
4.76233,
3.43634
],
[
0.15976,
3.52932,
2.80484
],
[
0.16916,
5.97462,
3.39594
],
[
8.6363,
1.10332,
2.57988
],
[
2.25968,
8.52428,
0.45134
],
[
1.46543,
1.16419,
2.40374
],
[
6.86979,
9.39347,
0.32368
],
[
3.78735,
5.43086,
8.7676
],
[
5.33455,
5.15228,
6.55876
],
[
9.26807,
0.26065,
7.58644
],
[
3.89667,
0.26947,
1.98369
],
[
0.04652,
6.81137,
-0.13996
],
[
4.02682,
2.97305,
2.05384
],
[
8.42137,
4.68771,
0.08232
],
[
5.05384,
2.15408,
5.87663
],
[
1.44299,
8.81741,
6.53194
],
[
0.58324,
0.97929,
5.50704
],
[
8.51248,
4.89151,
7.43793
],
[
1.44566,
0.18894,
9.70149
],
[
2.57881,
2.12131,
6.9035
],
[
9.52452,
1.83451,
0.31479
],
[
7.30861,
3.54123,
5.67873
],
[
2.03745,
7.59839,
4.11667
],
[
5.38423,
7.49643,
7.93285
],
[
5.52858,
7.23773,
0.68805
],
[
7.03832,
2.66115,
8.25103
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7629"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127316810761382771117431
|
1127316810761382771117431921712689078236535780169363365902429395368530601651569449528579614694716460276823951267214809970481163038441927391354367357848043
| 2025-04-16T15:40:54
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.222103
|
[
[
-0.164538,
-1.061242,
2.681523
],
[
-2.06856,
0.482516,
-0.217529
],
[
1.460882,
2.114413,
-2.826786
],
[
-1.630871,
1.67184,
0.443371
],
[
0.096316,
1.650583,
-2.97502
],
[
0.352862,
-1.479618,
1.657883
],
[
4.728608,
-1.316503,
1.123033
],
[
1.179009,
3.544594,
-4.472768
],
[
0.415501,
0.188031,
0.606331
],
[
-3.841775,
4.452839,
3.258128
],
[
0.875983,
-2.6086,
-0.704899
],
[
-3.80349,
1.238966,
4.601964
],
[
2.203309,
6.062242,
-1.810169
],
[
-0.660911,
0.695488,
2.695869
],
[
3.022128,
-1.807903,
1.602463
],
[
-1.324138,
-0.380419,
-0.289622
],
[
5.720477,
-4.335996,
-4.278177
],
[
-1.451382,
3.0402,
1.178155
],
[
-2.578199,
1.318761,
-2.351816
],
[
2.813148,
-0.213659,
-0.046724
],
[
1.495336,
-0.715606,
1.582212
],
[
-2.018321,
0.448878,
1.553639
],
[
0.277208,
0.006363,
-2.250855
],
[
-0.626381,
-0.140161,
-0.142434
],
[
2.519205,
-1.649316,
-1.270325
],
[
0.443785,
-0.918704,
-1.246002
],
[
1.151039,
0.139319,
-2.879814
],
[
1.49082,
-0.626451,
3.403155
],
[
-2.015382,
-2.276251,
0.903707
],
[
-0.932878,
-2.21228,
2.954693
],
[
-1.838842,
-3.646852,
4.659789
],
[
1.613779,
2.387531,
-0.284616
],
[
-0.845611,
-0.775548,
0.659197
],
[
0.525771,
2.281528,
-3.377069
],
[
-2.557269,
-0.372994,
0.432808
],
[
3.000781,
-1.883843,
1.353734
],
[
0.07782,
-1.441093,
-0.430614
],
[
-2.560393,
-2.270252,
1.537865
],
[
1.701128,
1.267222,
0.174227
],
[
-0.53842,
1.434541,
1.876946
],
[
1.48514,
1.640733,
-0.131695
],
[
1.191694,
-0.486225,
0.201214
],
[
0.748808,
-1.264867,
-3.139542
],
[
1.214784,
-0.648392,
-0.645467
],
[
-2.947288,
-0.684344,
-1.833847
],
[
-1.375966,
0.337172,
1.247424
],
[
-1.20864,
0.260572,
1.271964
],
[
0.950577,
0.774615,
-0.542925
],
[
0.608807,
2.62813,
-0.534095
],
[
0.304977,
-0.47505,
0.220292
],
[
-0.485217,
1.853566,
-2.214816
],
[
-3.725443,
0.443349,
1.062728
],
[
2.143178,
-0.939922,
0.846826
],
[
0.756017,
-0.248374,
1.109453
],
[
-1.659729,
-0.666634,
0.794089
],
[
1.24735,
-0.47938,
-0.472906
],
[
-2.533735,
-0.026793,
-1.742795
],
[
-2.985766,
-1.68259,
-1.277568
],
[
-0.197369,
-0.89937,
-1.238356
],
[
0.744451,
-1.752503,
-2.054918
]
] |
[] | null | null | null | null | null | null | 8.356286
| 3.004847
| null |
CO_1015189530196082895935757
|
10151895301960828959357577023399979913971254060224087610510404271531163894554871904575175957593060136011335560867854763552313184269893788213019836001880666
|
11534522568962300719520492340091078749676900534550164515708767806471186621182925063272726510986845798943892586079106955531610988782208960081781096018938277
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.3506,
3.12167,
9.00131
],
[
1.30523,
7.64892,
0.2167
],
[
4.53584,
4.10219,
2.37742
],
[
5.77917,
5.79354,
-0.04797
],
[
0.73606,
-0.45409,
8.63235
],
[
0.04669,
8.90801,
5.36647
],
[
9.02559,
5.31099,
8.02687
],
[
1.26492,
4.07146,
2.4775
],
[
2.97803,
8.11499,
5.28773
],
[
8.66805,
3.16023,
6.1507
],
[
3.30048,
0.04418,
0.51571
],
[
8.19828,
0.80972,
0.47743
],
[
0.87851,
1.67023,
0.79119
],
[
6.95255,
7.30276,
8.57451
],
[
0.6668,
7.19974,
3.25545
],
[
5.56026,
3.71765,
5.51813
],
[
0.82026,
2.03389,
4.85019
],
[
4.06622,
1.02877,
4.97885
],
[
4.78757,
6.31005,
7.32586
],
[
5.54588,
1.27412,
2.13316
],
[
3.62892,
6.9359,
6.19661
],
[
9.67431,
2.26267,
5.41188
],
[
0.57371,
7.85723,
1.79964
],
[
7.17912,
0.851,
1.95975
],
[
8.11293,
6.61347,
7.78057
],
[
5.92005,
3.80603,
9.39114
],
[
4.83692,
1.03737,
3.60918
],
[
4.85467,
4.25798,
3.94336
],
[
4.15698,
9.346,
5.05339
],
[
5.05186,
5.54343,
1.34231
],
[
0.90668,
3.10154,
3.58873
],
[
9.55067,
7.38419,
4.13631
],
[
0.19234,
8.32053,
9.23658
],
[
7.74273,
2.31818,
0.1371
],
[
2.95343,
4.12783,
2.12823
],
[
0.41584,
3.45167,
1.12053
],
[
0.76511,
5.59445,
2.96862
],
[
9.70051,
0.86579,
1.04828
],
[
2.79568,
8.18371,
0.36421
],
[
2.28989,
1.02198,
1.2743
],
[
7.18576,
8.77371,
9.09124
],
[
4.21888,
5.95869,
8.81869
],
[
5.21663,
4.79134,
6.85624
],
[
9.3989,
9.20385,
6.51381
],
[
4.87169,
0.26387,
1.06479
],
[
0.59087,
5.84779,
9.06312
],
[
5.38481,
2.85107,
1.66165
],
[
8.331,
4.41055,
9.22753
],
[
4.9252,
2.12258,
5.91014
],
[
1.58049,
8.6804,
6.02402
],
[
0.40424,
0.32615,
4.91192
],
[
-0.24779,
4.47074,
7.05579
],
[
2.39111,
-0.36387,
8.83636
],
[
2.47494,
1.69663,
4.82209
],
[
0.59484,
1.17961,
9.05415
],
[
7.2088,
3.68471,
5.37483
],
[
2.38038,
7.47293,
3.93747
],
[
5.92715,
7.54913,
7.39535
],
[
6.89183,
7.05206,
0.05104
],
[
7.80849,
2.73747,
7.53088
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1337"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127487731041261947119965
|
11274877310412619471199657824786825774887463975736175051352611196786062972245806953108411641973594690777251493404201833252498036776233992452978050401343451
| 2025-04-16T21:37:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.768154
|
[
[
-0.817416,
-0.257116,
2.318636
],
[
-3.732073,
-1.807528,
-1.7317
],
[
0.78083,
1.763633,
-2.84058
],
[
2.269142,
0.714649,
7.321945
],
[
0.845774,
2.267027,
0.175767
],
[
0.525708,
0.821112,
2.25903
],
[
0.130599,
0.358395,
2.803259
],
[
-2.795315,
-0.866561,
-3.212874
],
[
2.707373,
0.938029,
2.883235
],
[
-0.059659,
-1.381665,
-0.443844
],
[
-0.1032,
-2.060061,
-1.666243
],
[
-2.390837,
-0.161265,
-1.190346
],
[
3.574078,
0.992617,
2.391886
],
[
1.245624,
0.568044,
1.000158
],
[
2.522835,
-3.400616,
0.859224
],
[
-0.232818,
-1.748014,
-0.344946
],
[
-1.979455,
4.769633,
-0.384148
],
[
1.294727,
6.499113,
-0.097288
],
[
0.544612,
4.41526,
-3.250403
],
[
-2.442028,
0.950215,
0.224832
],
[
0.341057,
-1.741755,
0.755638
],
[
2.805249,
-1.338544,
-0.92078
],
[
0.36057,
0.235657,
-2.20925
],
[
-0.769668,
0.723493,
0.39079
],
[
0.614168,
-0.555406,
0.306905
],
[
0.447676,
-1.153844,
-1.764678
],
[
1.372152,
-0.877052,
0.667063
],
[
-3.058262,
-1.068697,
-2.006998
],
[
-0.189048,
-6.153689,
0.054416
],
[
2.783973,
-1.169453,
-1.314087
],
[
-0.314528,
-1.698129,
2.125386
],
[
0.124372,
1.531252,
1.126833
],
[
-1.199226,
-1.608905,
1.774494
],
[
0.472896,
0.617309,
0.202241
],
[
2.987986,
0.489478,
0.686417
],
[
0.100097,
0.016335,
0.225654
],
[
-0.37869,
3.016495,
0.057967
],
[
2.300895,
0.858387,
1.619172
],
[
2.54027,
3.284775,
0.688655
],
[
-0.062288,
0.284889,
-2.434958
],
[
-2.150558,
-3.401448,
-1.386914
],
[
-1.536323,
-0.230634,
-2.790769
],
[
-0.030931,
-0.703247,
1.056204
],
[
-0.468778,
-0.848865,
-0.701834
],
[
-1.726022,
-0.443766,
-0.857648
],
[
-0.159308,
1.665013,
-1.195115
],
[
2.06639,
-0.756341,
0.310838
],
[
-2.344557,
-1.669769,
0.013519
],
[
-1.829201,
0.557214,
-1.363475
],
[
-3.310612,
1.390564,
0.29531
],
[
-2.408248,
-4.462059,
-0.211854
],
[
-0.815964,
0.366053,
-0.778314
],
[
1.241895,
1.257197,
2.108603
],
[
1.382569,
0.53699,
0.81439
],
[
1.364925,
-1.363255,
-0.875884
],
[
0.500867,
-1.248576,
2.30396
],
[
-1.793133,
-0.230762,
-2.458811
],
[
-0.029596,
-0.528404,
0.786928
],
[
-0.836543,
0.010317,
-1.605609
],
[
-0.260448,
3.008853,
-0.589976
]
] |
[] | null | null | null | null | null | null | 7.698741
| 2.888099
| null |
CO_5269783345974501560281814
|
5269783345974501560281814642856702244407621229074959543294330686723897374001075329730399023421344389565159802114170897507992562662146162790413502588588796
|
4838924316231012542939699282945170217446134590743650702849513937589610653070183456856368795318125893291971164773901287080726423238400553266042112983340639
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.75959,
2.93149,
9.13266
],
[
0.59657,
7.56706,
0.86288
],
[
3.83683,
4.26429,
2.95459
],
[
4.66253,
5.55847,
0.04111
],
[
-0.2022,
9.20739,
8.62484
],
[
0.2765,
8.59396,
5.66548
],
[
8.6352,
5.18156,
8.69494
],
[
0.83179,
3.80409,
3.44418
],
[
2.7527,
7.75271,
5.10944
],
[
8.19234,
3.24776,
6.62995
],
[
2.27038,
-0.0418,
1.25762
],
[
7.11451,
0.89145,
1.15239
],
[
9.74144,
1.47018,
1.17194
],
[
6.15393,
7.18853,
9.17181
],
[
0.12974,
6.82303,
3.62858
],
[
5.56026,
3.71765,
5.51813
],
[
0.709,
1.64476,
5.75895
],
[
3.5816,
1.07307,
5.42315
],
[
4.23137,
5.89962,
7.38484
],
[
4.53032,
1.4374,
2.48493
],
[
3.74353,
6.75675,
5.92544
],
[
9.24559,
2.11104,
6.1664
],
[
9.7943,
7.61274,
1.98253
],
[
6.0757,
0.96378,
2.42819
],
[
7.46325,
6.35021,
8.52016
],
[
5.73947,
4.37248,
-0.21671
],
[
3.51088,
1.50283,
3.82584
],
[
5.15712,
4.47666,
4.10334
],
[
3.54463,
9.34379,
5.02845
],
[
3.65636,
5.45967,
1.63973
],
[
0.57835,
2.67393,
4.47413
],
[
9.37092,
7.35219,
4.54039
],
[
9.92956,
8.37233,
-0.8163
],
[
6.81821,
2.12327,
0.12816
],
[
2.29742,
4.31555,
3.46626
],
[
0.24295,
3.04867,
2.00466
],
[
-0.07665,
5.13241,
3.6153
],
[
8.46167,
0.88237,
1.93825
],
[
2.10267,
7.92419,
0.85649
],
[
1.06921,
0.56464,
2.25166
],
[
7.16139,
9.2929,
-0.21511
],
[
3.40768,
5.56528,
8.77767
],
[
5.02076,
4.68976,
6.70186
],
[
9.56665,
9.18771,
6.65548
],
[
3.85297,
0.28877,
1.55211
],
[
0.23362,
6.02619,
0.32108
],
[
3.95682,
2.93416,
1.97086
],
[
8.39448,
4.49525,
-0.35784
],
[
5.08524,
2.08767,
5.90674
],
[
1.70913,
7.97723,
6.3047
],
[
0.81609,
0.16555,
5.27845
],
[
9.13509,
4.43448,
7.33192
],
[
1.47912,
-0.43501,
9.4822
],
[
2.27052,
1.78756,
6.20463
],
[
9.46859,
1.27728,
-0.41903
],
[
7.21396,
3.87378,
5.37338
],
[
1.85576,
7.08078,
4.00051
],
[
5.17567,
7.21324,
7.84852
],
[
5.82253,
6.85181,
0.49054
],
[
7.25713,
2.22929,
7.70477
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6662"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127646805334694772275820
|
11276468053346947722758201943931296925442088582560043690361462295628804496598354358580696108972160251444689927067773046328764184495554484646317978387946910
| 2025-04-16T18:44:03
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.599457
|
[
[
-2.817867,
3.518492,
-3.095155
],
[
0.123193,
-1.756617,
-0.897461
],
[
-1.404659,
-3.149005,
0.749757
],
[
2.422064,
0.198648,
-5.909857
],
[
2.378261,
1.638871,
-5.056615
],
[
3.801392,
-2.657228,
0.348815
],
[
-4.222484,
-0.46853,
3.169657
],
[
-3.237568,
-1.629072,
0.590438
],
[
-0.145103,
2.006125,
0.039023
],
[
-0.386726,
1.015166,
2.621752
],
[
-6.970566,
-2.508058,
-2.465015
],
[
-1.573146,
2.620113,
-0.76616
],
[
-4.588224,
-1.292214,
-0.061973
],
[
0.904576,
-1.60534,
1.06108
],
[
-0.134204,
0.840348,
3.781127
],
[
0.777293,
-0.519978,
2.341213
],
[
1.649048,
3.818102,
1.291792
],
[
-3.564792,
-4.426375,
1.077214
],
[
2.142123,
-2.821612,
4.238406
],
[
-0.744233,
2.205374,
3.529401
],
[
-1.335632,
1.782303,
-1.862473
],
[
0.490884,
-0.633228,
-0.456173
],
[
0.870214,
1.294894,
-3.103501
],
[
1.031165,
-0.504924,
-1.316912
],
[
-1.174253,
0.196283,
-2.709928
],
[
1.709426,
-2.03713,
0.711053
],
[
1.216793,
-0.367833,
-4.095632
],
[
2.202021,
1.224941,
2.22536
],
[
1.470981,
2.208174,
-0.047816
],
[
-2.67906,
0.163686,
1.869262
],
[
-0.141211,
1.094503,
-1.901838
],
[
1.247869,
-0.316753,
0.196586
],
[
-1.007316,
-0.617873,
1.161666
],
[
-0.067532,
-3.381003,
2.162604
],
[
4.466807,
0.677803,
-2.354991
],
[
0.658285,
-0.324586,
-1.501069
],
[
0.274397,
3.081248,
1.236655
],
[
4.092965,
0.640718,
1.213784
],
[
-0.051961,
0.152433,
-0.598632
],
[
0.931743,
0.546432,
-0.793096
],
[
0.14119,
-0.315851,
-0.298787
],
[
1.482129,
1.26138,
1.474132
],
[
-2.433231,
1.421337,
-0.387049
],
[
2.435268,
-0.452626,
-0.103613
],
[
2.158548,
-1.200732,
-0.583468
],
[
2.244709,
2.392571,
1.49581
],
[
-1.210706,
1.4513,
0.654186
],
[
2.361696,
1.87858,
-0.148897
],
[
1.626552,
1.269995,
0.309171
],
[
-5.077924,
1.042165,
1.223652
],
[
-1.209851,
-3.030848,
0.09768
],
[
0.802067,
-0.441675,
-1.508575
],
[
-1.367441,
0.708839,
3.651527
],
[
1.656851,
-0.544238,
-0.034358
],
[
1.842853,
-1.982028,
0.370841
],
[
-0.414698,
-1.830087,
-2.474826
],
[
-3.788395,
-1.268705,
-1.645555
],
[
0.595929,
-0.191727,
0.472796
],
[
-0.938754,
-0.374078,
0.132534
],
[
0.467395,
0.290761,
0.668324
]
] |
[] | null | null | null | null | null | null | 7.807397
| 3.167405
| null |
CO_1899515850027345462610203
|
189951585002734546261020368504021392375066395231959071606054022438974079162073746273590137897117983154924545888556960446878525384912076425511498945611411
|
585515917649701160186201275231702688303214468840046166230347387277649058577307965931101560493791928272796274097404076595478937611226884798871310554916737
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.24467,
2.76202,
-0.16031
],
[
0.67418,
7.02179,
1.34224
],
[
4.0701,
3.67757,
2.87377
],
[
4.87426,
5.18375,
0.42275
],
[
0.10851,
9.43497,
-0.44193
],
[
-0.30929,
8.41019,
6.42643
],
[
9.10002,
5.02138,
-0.44145
],
[
1.15086,
3.35851,
3.97257
],
[
2.84807,
7.70253,
5.94236
],
[
7.97551,
2.87851,
7.06206
],
[
2.58628,
9.26665,
0.94707
],
[
7.2676,
0.30782,
1.79975
],
[
0.33311,
1.49214,
2.02051
],
[
6.81419,
7.2039,
-0.05113
],
[
0.79688,
6.37762,
4.25282
],
[
5.56026,
3.71765,
5.51813
],
[
0.46612,
1.47274,
6.27294
],
[
3.60708,
1.31047,
6.01791
],
[
4.65904,
5.77438,
7.56291
],
[
4.76624,
0.79236,
3.02577
],
[
3.69797,
6.63075,
6.77391
],
[
9.49112,
2.37178,
6.83177
],
[
0.09825,
6.60625,
2.85004
],
[
6.30243,
0.37953,
3.20107
],
[
8.19899,
6.25064,
0.44481
],
[
5.94178,
4.08071,
-0.1516
],
[
3.95805,
0.8604,
4.53231
],
[
5.10259,
4.0498,
3.99579
],
[
3.40667,
9.22426,
5.90709
],
[
4.03411,
4.59682,
1.58992
],
[
0.53793,
2.0832,
4.81452
],
[
9.46917,
7.18463,
4.84231
],
[
-0.08772,
8.15757,
0.43802
],
[
6.706,
1.55525,
0.64896
],
[
2.69117,
3.41832,
3.93828
],
[
0.47096,
2.99813,
2.54143
],
[
0.5095,
4.72489,
4.42323
],
[
8.68199,
0.83502,
2.15735
],
[
2.18989,
7.69075,
1.50377
],
[
1.44127,
0.36126,
2.40649
],
[
7.07115,
8.70208,
0.50674
],
[
3.72524,
4.88915,
8.7184
],
[
5.69112,
4.84203,
6.68121
],
[
8.88491,
8.55126,
7.55923
],
[
4.02436,
-0.10111,
1.97297
],
[
0.5517,
5.51027,
0.3692
],
[
4.65287,
2.23244,
2.2851
],
[
8.50133,
3.57586,
0.35039
],
[
4.49697,
2.59566,
6.21435
],
[
1.45775,
7.83849,
6.66859
],
[
-0.19051,
0.08672,
6.23913
],
[
8.15597,
4.30307,
7.99871
],
[
1.61454,
8.80149,
9.18877
],
[
2.06027,
1.67345,
6.66083
],
[
9.82381,
1.22089,
0.03933
],
[
7.1764,
3.40131,
5.78029
],
[
2.55754,
6.90652,
4.52527
],
[
5.7645,
6.74598,
8.36664
],
[
5.6477,
6.5541,
0.91205
],
[
7.04152,
1.91219,
8.06385
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5367"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128023657326118632468298
|
11280236573261186324682983146923943390325285078946160453996631868285127686634963884471731059180984645264046072867002135901395243829910611102437074376662083
| 2025-04-16T21:44:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.408693
|
[
[
0.822026,
2.464154,
-0.685372
],
[
-0.282684,
-1.741776,
-4.764766
],
[
1.04448,
-0.816077,
5.810564
],
[
-0.683255,
-1.636193,
-2.449523
],
[
-0.680102,
-0.348927,
-1.613772
],
[
1.144531,
-1.093868,
0.523448
],
[
-0.929327,
0.620681,
1.294391
],
[
1.173067,
0.916849,
-2.038541
],
[
0.636712,
2.391515,
0.849513
],
[
-0.808955,
-1.52343,
5.368889
],
[
1.514434,
2.551796,
-0.594655
],
[
-0.647196,
-2.299263,
0.012757
],
[
2.623286,
-0.679133,
-2.166291
],
[
-0.581927,
0.408783,
-1.564511
],
[
0.249157,
1.032155,
1.744668
],
[
4.598366,
1.139381,
-3.554204
],
[
2.953791,
0.095443,
-0.621161
],
[
3.064955,
0.143077,
-2.121004
],
[
0.105383,
2.704186,
-2.361622
],
[
-0.175258,
-0.564289,
3.074592
],
[
1.217779,
0.154091,
0.561754
],
[
-0.636801,
1.0907,
0.927942
],
[
1.014026,
0.519236,
-0.510545
],
[
-1.727066,
0.113762,
-0.902485
],
[
1.303106,
-2.788675,
0.329009
],
[
-0.828208,
-0.55988,
-0.801963
],
[
1.221454,
-0.226673,
0.941636
],
[
-1.878019,
0.153508,
0.229361
],
[
1.046955,
-0.29926,
-0.290087
],
[
0.976241,
1.256713,
-2.124769
],
[
-1.485725,
-1.934601,
-0.070666
],
[
1.624356,
-1.132899,
-0.738593
],
[
-0.783244,
0.611831,
1.712156
],
[
-1.299104,
-1.534796,
1.328043
],
[
-0.762801,
2.016954,
-0.906936
],
[
-1.459653,
-1.080148,
1.478271
],
[
-0.049354,
-0.026916,
1.171995
],
[
0.656578,
0.605664,
1.613301
],
[
0.124888,
-0.694689,
1.302632
],
[
-0.048649,
-0.090242,
-0.958414
],
[
0.727838,
4.379832,
1.692568
],
[
0.209118,
-2.502954,
3.638185
],
[
0.745724,
0.746307,
1.936854
],
[
2.172408,
0.29872,
1.349361
],
[
-1.994315,
0.159985,
-1.221399
],
[
-0.563983,
0.213138,
0.84066
],
[
-0.457212,
0.019013,
-2.407975
],
[
-0.897041,
0.58192,
-1.954402
],
[
-2.639398,
-4.010596,
1.166984
],
[
-4.41267,
1.130901,
-0.154069
],
[
0.384965,
-0.46538,
0.432682
],
[
0.529853,
-0.868787,
-1.343259
],
[
-0.621381,
-0.578261,
0.969913
],
[
-0.678347,
-0.565071,
-0.94938
],
[
1.435668,
0.389748,
1.78758
],
[
-3.552568,
1.13759,
-2.183005
],
[
-1.762928,
-1.047555,
-0.852983
],
[
-1.664878,
-1.759825,
-3.25265
],
[
-0.156967,
0.448759,
2.314845
],
[
-0.199513,
2.380515,
-0.226219
]
] |
[] | null | null | null | null | null | null | 5.95983
| 2.596083
| null |
CO_6253210464069980449487808
|
6253210464069980449487808409629706229729568438245460026162522719542335021498773122900879986142758085209681024958682710428318812995431367076702933304278873
|
10081490586283706249438131436878179006899889306126527025394415486105110721591119019853834109796144893029942387139774682751118004629065443034005283143636884
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.56378,
2.84642,
-0.3419
],
[
0.91726,
7.277,
0.9055
],
[
4.46022,
3.71125,
2.61703
],
[
5.18529,
5.19376,
0.27337
],
[
0.30012,
9.04021,
8.7507
],
[
0.34365,
8.69531,
5.83087
],
[
9.43133,
5.06774,
-0.53701
],
[
1.51702,
3.61458,
3.45569
],
[
3.11219,
7.79512,
5.63468
],
[
8.30133,
2.95509,
6.82012
],
[
2.64842,
9.30242,
0.73949
],
[
7.54722,
0.4488,
1.65599
],
[
0.31786,
1.41095,
1.74447
],
[
7.18254,
7.2214,
0.02102
],
[
0.975,
6.79779,
3.67966
],
[
5.56026,
3.71765,
5.51813
],
[
0.69711,
1.85342,
5.82791
],
[
3.48862,
1.19591,
5.69888
],
[
4.99431,
6.00549,
7.64267
],
[
4.96597,
0.81726,
2.77156
],
[
3.99269,
6.84621,
6.56467
],
[
9.51985,
1.9871,
6.4385
],
[
0.18491,
7.36559,
2.34844
],
[
6.62293,
0.42806,
3.0288
],
[
8.57164,
6.52397,
-0.23528
],
[
6.34448,
4.00254,
-0.00885
],
[
3.74802,
0.85872,
3.99015
],
[
5.5896,
4.21573,
3.87878
],
[
3.65532,
-0.33263,
6.23852
],
[
4.06782,
4.65336,
1.41229
],
[
0.89988,
3.24851,
4.89322
],
[
-0.15851,
7.49435,
4.80767
],
[
0.13191,
7.5182,
9.32859
],
[
7.30164,
1.49769,
0.42693
],
[
3.13038,
3.24371,
3.52565
],
[
1.08512,
2.88884,
1.99338
],
[
1.18957,
5.22985,
3.22556
],
[
9.02498,
0.83382,
2.13332
],
[
2.49877,
7.70903,
0.85623
],
[
1.56208,
0.32066,
2.21052
],
[
7.45056,
8.60214,
0.65132
],
[
4.05321,
5.28363,
8.6962
],
[
5.45851,
4.98424,
6.44012
],
[
9.44676,
8.89509,
6.80736
],
[
4.29064,
9.52829,
1.19052
],
[
0.91694,
5.69479,
0.23331
],
[
5.25685,
2.34252,
2.39825
],
[
8.91263,
3.71735,
0.37801
],
[
4.66526,
2.51695,
5.83755
],
[
1.8135,
8.0151,
6.52428
],
[
0.49938,
0.28688,
5.34805
],
[
8.67937,
4.25703,
7.81747
],
[
2.02223,
-0.41682,
9.60716
],
[
2.2424,
1.88899,
6.51448
],
[
9.90265,
0.95562,
-0.27864
],
[
7.32229,
3.24505,
5.68148
],
[
2.59182,
7.37051,
4.13506
],
[
6.05966,
7.02728,
8.52916
],
[
6.06943,
6.38036,
0.7914
],
[
7.54396,
1.84319,
8.02233
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7871"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128082251737499025894168
|
1128082251737499025894168976987431538849512765887676179519726155754104125742050583467904041320508833654005578923038945427554912098787308868896822800854525
| 2025-04-16T18:26:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.182951
|
[
[
2.298562,
-3.28747,
1.144868
],
[
3.677767,
-0.693646,
4.139035
],
[
1.216843,
-4.494469,
4.478764
],
[
-1.146773,
3.984252,
-1.741777
],
[
-1.509819,
0.673712,
-0.96464
],
[
0.39761,
1.972251,
1.520121
],
[
-1.708249,
-6.406958,
0.22728
],
[
-4.925347,
-1.17632,
0.147998
],
[
-1.38071,
-0.851646,
2.102622
],
[
-0.590599,
0.471642,
-2.542956
],
[
2.058297,
2.107046,
0.757071
],
[
-0.165553,
0.106347,
-0.824455
],
[
2.210937,
3.03509,
-2.631249
],
[
0.156417,
-1.122987,
-1.54599
],
[
2.116134,
-3.109659,
-0.106467
],
[
0.230155,
-1.84583,
-2.352378
],
[
-1.893145,
1.292099,
-1.058267
],
[
3.375801,
1.168224,
0.348654
],
[
2.315153,
1.742914,
2.823846
],
[
2.328335,
0.428486,
3.98331
],
[
-1.351487,
1.74723,
-3.074169
],
[
-1.006629,
1.125701,
2.323009
],
[
1.69084,
-0.68292,
-3.590003
],
[
-2.019418,
-1.117328,
1.744474
],
[
-2.024651,
1.256549,
0.248105
],
[
0.41782,
0.349245,
0.126195
],
[
0.252101,
-0.501551,
1.267921
],
[
-1.022491,
-0.595469,
-0.586063
],
[
-0.699104,
0.205434,
-1.94659
],
[
1.160481,
3.731294,
-2.807076
],
[
1.332426,
0.046433,
-0.462954
],
[
-2.222786,
0.074169,
1.442332
],
[
-0.874344,
4.751476,
-2.883395
],
[
0.877541,
4.688941,
-3.725715
],
[
3.379233,
0.558724,
-0.396747
],
[
0.045966,
-0.022022,
1.059267
],
[
2.199055,
2.214148,
-0.020939
],
[
-0.073419,
-1.568624,
1.661517
],
[
-1.63141,
-0.995522,
0.256633
],
[
-2.701186,
-1.301306,
0.940642
],
[
1.210799,
3.84636,
0.655604
],
[
-1.042906,
-0.046823,
0.124149
],
[
-0.095945,
-0.545553,
-1.783472
],
[
2.631543,
-0.250004,
-1.378839
],
[
-1.897573,
-3.316134,
-3.78082
],
[
2.561746,
1.970699,
1.503063
],
[
-0.922023,
2.535968,
2.088179
],
[
-1.170118,
0.446336,
-2.772174
],
[
-3.536351,
-1.271154,
0.041582
],
[
-0.382197,
0.824662,
-0.206008
],
[
-0.842647,
-3.555832,
0.325926
],
[
0.440102,
1.396524,
1.232423
],
[
-0.929556,
-3.508648,
-0.639059
],
[
0.677833,
0.569487,
0.090182
],
[
-0.876838,
-0.974302,
1.294214
],
[
2.34253,
0.971449,
-1.4004
],
[
-0.81826,
0.392724,
0.933056
],
[
-1.359117,
-2.109884,
-0.882245
],
[
-0.561142,
-4.590297,
1.394649
],
[
-0.245631,
-0.761068,
3.695701
]
] |
[] | null | null | null | null | null | null | 6.634673
| 3.139929
| null |
CO_7917772768440450111855865
|
7917772768440450111855865155171036938459509070007316241747624006568774139724094798712626024616418980071332190794157779635847869367833195721796724419940359
|
4102707283099259900780059246231345582758101170878202449353182214626970644228810952271963304978193539111131929186113246057018267441470075411105670915969728
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.23739,
3.14576,
9.40549
],
[
1.0581,
7.788,
-0.16582
],
[
4.27954,
4.30042,
2.47003
],
[
5.49002,
5.7607,
0.26218
],
[
0.25833,
-0.1521,
8.55636
],
[
0.34124,
9.04202,
5.086
],
[
9.01149,
5.33573,
8.50086
],
[
1.16605,
4.10325,
2.95966
],
[
3.10305,
7.85289,
4.90675
],
[
8.44735,
3.07436,
6.65
],
[
2.79749,
0.39426,
0.06158
],
[
7.61242,
0.71056,
0.9299
],
[
0.36222,
1.55832,
1.29224
],
[
6.56238,
7.3041,
8.91002
],
[
0.75137,
7.16082,
2.91461
],
[
5.56026,
3.71765,
5.51813
],
[
1.07753,
2.11297,
5.40335
],
[
3.88514,
1.03584,
4.85866
],
[
4.50364,
5.98159,
7.25903
],
[
4.84444,
1.37729,
1.79482
],
[
3.58198,
6.63849,
6.15761
],
[
9.68224,
2.18103,
5.89965
],
[
0.46735,
7.91319,
1.51504
],
[
6.35782,
0.68976,
1.92121
],
[
7.92336,
6.42394,
8.52395
],
[
6.22478,
4.44149,
-0.25887
],
[
3.90288,
1.03272,
3.16034
],
[
5.04959,
4.47735,
4.07847
],
[
4.04444,
9.23866,
5.04165
],
[
4.78805,
5.51516,
1.70705
],
[
0.85081,
3.42644,
4.44108
],
[
-0.0796,
8.07275,
3.8834
],
[
-0.15995,
8.07691,
8.77942
],
[
7.40153,
2.233,
0.53955
],
[
2.6539,
4.25956,
2.58808
],
[
0.47017,
3.10876,
1.81023
],
[
0.22585,
5.49536,
2.94136
],
[
9.13585,
0.70296,
1.50145
],
[
2.65035,
8.53898,
-0.30406
],
[
2.00603,
1.19118,
1.25802
],
[
7.47142,
9.26798,
-0.68937
],
[
4.14379,
5.57998,
8.84793
],
[
5.11879,
4.53491,
6.87832
],
[
9.3808,
9.29037,
6.18736
],
[
4.24945,
1.14038,
0.39681
],
[
0.51636,
5.69058,
9.189
],
[
4.94231,
2.98236,
1.6677
],
[
8.91329,
4.71387,
-0.07543
],
[
5.29016,
2.06219,
5.25008
],
[
1.68837,
8.28099,
5.69669
],
[
0.70184,
0.70968,
4.72422
],
[
9.11984,
4.47315,
7.07579
],
[
1.8539,
0.59584,
8.60093
],
[
2.64809,
1.77489,
5.68667
],
[
-0.34195,
1.06996,
9.47992
],
[
7.12995,
3.44932,
5.70822
],
[
2.50758,
7.25645,
3.41182
],
[
5.65135,
7.30413,
7.5729
],
[
6.14826,
7.47706,
0.33198
],
[
7.46963,
2.58389,
7.82171
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1952"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128060333136958111103920
|
11280603331369581111039206339602023137428804071168198872366590167968498245338743438546617393480306747925088713985286319850345496383241957456137745779217109
| 2025-04-16T16:49:48
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.837429
|
[
[
0.482782,
-2.25706,
-0.891397
],
[
-1.651983,
4.176287,
1.455913
],
[
-1.858911,
1.316139,
-0.859741
],
[
-1.23171,
-2.699186,
0.385997
],
[
4.992214,
0.177664,
2.003544
],
[
0.143172,
0.425016,
-4.521356
],
[
1.457006,
4.275129,
-0.029531
],
[
-1.606848,
-1.271661,
-1.040192
],
[
1.822415,
-1.03524,
3.116704
],
[
2.199461,
0.056765,
2.957928
],
[
3.175951,
-0.447677,
-0.459086
],
[
3.587682,
-0.157372,
2.660142
],
[
0.339313,
-0.068601,
0.961526
],
[
0.330768,
1.641937,
4.047475
],
[
1.832974,
0.950993,
-6.652033
],
[
-0.410746,
1.070708,
0.356259
],
[
-1.796023,
1.576207,
-2.344675
],
[
0.807839,
-2.02495,
1.650869
],
[
2.845424,
3.480199,
-6.360201
],
[
0.405499,
0.147329,
-3.217372
],
[
-1.244857,
-0.490548,
-1.228908
],
[
-0.035875,
1.789968,
0.457044
],
[
-1.911671,
-2.362414,
1.751561
],
[
-1.091691,
-0.41855,
-0.674901
],
[
0.913898,
-2.448619,
0.81267
],
[
1.179554,
1.240106,
-0.479447
],
[
-0.71429,
-1.381638,
0.378821
],
[
-0.817796,
-1.830509,
0.362298
],
[
-1.89729,
1.636439,
-0.374696
],
[
-2.282284,
-1.088935,
4.693974
],
[
0.949056,
-1.576535,
1.905064
],
[
-1.950129,
3.237648,
4.277155
],
[
0.685453,
-3.562533,
2.01492
],
[
-0.885063,
2.673104,
-1.963497
],
[
2.358386,
1.746385,
0.0558
],
[
0.082052,
-0.472169,
0.32153
],
[
0.043547,
-0.836273,
-0.366011
],
[
-1.518907,
-0.689566,
-0.094704
],
[
2.342087,
1.191517,
-1.768223
],
[
-0.655995,
1.356416,
3.459292
],
[
-0.969278,
-0.750749,
0.233575
],
[
-2.383595,
-1.365095,
0.871193
],
[
-0.8907,
0.067761,
-0.852446
],
[
-3.842004,
-0.562246,
-3.137932
],
[
-0.950117,
-1.343771,
-0.137633
],
[
-0.018595,
-1.566159,
-0.413971
],
[
2.035054,
-1.693111,
-1.038318
],
[
-2.521416,
-1.427475,
1.753488
],
[
0.931833,
0.915607,
0.637825
],
[
1.881112,
-1.228575,
-2.375087
],
[
-0.424815,
-3.566644,
2.042534
],
[
0.586063,
-2.754953,
-4.914785
],
[
-2.019031,
-0.997125,
0.633169
],
[
1.24425,
1.210904,
0.54156
],
[
-2.024109,
4.386919,
-1.669265
],
[
-2.913155,
0.233274,
0.556156
],
[
1.091308,
0.671228,
2.238503
],
[
-3.04644,
-0.379396,
-1.641305
],
[
4.55343,
2.97303,
-0.802539
],
[
0.27172,
0.114416,
0.706909
]
] |
[] | null | null | null | null | null | null | 7.788477
| 3.127701
| null |
CO_1322804317289209041320025
|
13228043172892090413200254976559082437064870288981289142764656520191717377275419635399029101625190601263321997706437347275584185111048701138384545770769916
|
2886179809652509588123563073526544705568605547906375991844863517658220370283140568413341135066347963485037715622031702943265317565958687816794250029747645
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.49708,
2.47614,
9.12467
],
[
0.84403,
7.14132,
0.73461
],
[
4.31894,
4.15685,
2.95174
],
[
5.07492,
5.15247,
0.05393
],
[
0.15232,
8.8682,
8.56752
],
[
-0.13232,
8.62545,
5.80286
],
[
8.53286,
4.57182,
8.98192
],
[
1.0856,
3.75099,
3.2433
],
[
2.72734,
7.99413,
5.51081
],
[
8.0474,
2.89463,
6.49585
],
[
2.5496,
9.35163,
0.38601
],
[
7.2838,
0.46696,
0.93732
],
[
0.31281,
1.51493,
1.2997
],
[
6.58916,
6.72723,
8.99537
],
[
0.64613,
6.73998,
3.8721
],
[
5.56026,
3.71765,
5.51813
],
[
0.44107,
1.54371,
5.43521
],
[
3.63575,
1.00626,
5.26446
],
[
4.27185,
5.86809,
7.6802
],
[
4.90029,
1.06748,
2.5729
],
[
3.39937,
6.86302,
6.69384
],
[
9.26392,
1.78434,
6.19951
],
[
0.58035,
7.59172,
2.31299
],
[
6.51911,
0.77484,
2.38468
],
[
7.91859,
6.09103,
8.47493
],
[
4.98741,
3.01304,
9.50399
],
[
4.27617,
0.54796,
3.89497
],
[
5.22041,
4.78114,
4.20025
],
[
3.92996,
9.14345,
5.43573
],
[
4.60989,
5.03316,
1.53198
],
[
0.24096,
2.76898,
4.25938
],
[
9.55048,
7.1167,
4.47754
],
[
0.07354,
8.36428,
-0.28994
],
[
6.91893,
1.45685,
-0.22259
],
[
2.66254,
3.79774,
3.39514
],
[
0.71118,
3.0805,
1.73843
],
[
0.43112,
5.19557,
3.56985
],
[
8.8543,
1.04659,
1.45856
],
[
2.36128,
7.69183,
0.82132
],
[
1.53139,
0.45048,
1.63807
],
[
7.35691,
8.73164,
-0.16499
],
[
3.65489,
5.39935,
9.01699
],
[
5.21123,
4.59557,
6.93271
],
[
9.31973,
8.7294,
6.91191
],
[
4.11684,
0.36249,
1.30574
],
[
0.20784,
5.74489,
0.31439
],
[
4.57561,
2.65578,
2.62109
],
[
8.19556,
3.90799,
-0.24363
],
[
4.47584,
2.396,
5.54726
],
[
1.39895,
8.63968,
6.33271
],
[
-0.1766,
0.10557,
5.036
],
[
8.78963,
4.06166,
7.54558
],
[
1.98296,
8.95735,
8.66866
],
[
2.02384,
1.1606,
5.47286
],
[
-0.0035,
0.51246,
9.68545
],
[
7.30187,
3.47008,
5.18477
],
[
2.19839,
7.16676,
4.1577
],
[
5.56386,
6.97961,
7.87786
],
[
6.2235,
6.16439,
0.16356
],
[
6.78636,
2.32238,
7.44952
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6351"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128070653571161383253549
|
11280706535711613832535494449488063749958104114852190681457698274694583383303937539093748080944544656835448509297004170539738282786916425707242523431582869
| 2025-04-16T20:03:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.34835
|
[
[
-0.688309,
2.546859,
1.162832
],
[
2.269681,
-1.547347,
1.227206
],
[
2.70521,
-1.616381,
-1.673733
],
[
2.590009,
0.028163,
-1.099619
],
[
-3.857404,
2.818391,
-4.447132
],
[
-3.795058,
1.943343,
-1.378424
],
[
-6.034047,
-2.217683,
-2.865447
],
[
-0.152929,
1.860617,
-0.91425
],
[
0.373995,
-1.96801,
0.170388
],
[
-3.531138,
-0.106941,
-1.31639
],
[
5.563079,
0.6864,
1.058957
],
[
-5.965046,
3.463987,
0.256375
],
[
2.88271,
2.059087,
-1.962082
],
[
0.52344,
-3.637969,
0.322331
],
[
0.968232,
-5.301786,
3.35744
],
[
1.684042,
2.020282,
2.007318
],
[
1.270949,
-1.247695,
-0.158193
],
[
4.432468,
-0.23804,
-3.831605
],
[
3.664468,
0.738791,
0.509766
],
[
1.00357,
-0.01827,
1.220378
],
[
-1.646192,
0.456354,
-0.143322
],
[
0.997111,
0.438839,
2.001166
],
[
-0.088095,
0.471607,
-6.938713
],
[
0.214692,
-2.508847,
1.49348
],
[
0.199197,
0.229938,
0.562346
],
[
-0.801435,
-1.696811,
-0.655896
],
[
-0.017178,
1.06338,
0.00955
],
[
-1.568566,
-1.341732,
-0.837629
],
[
1.213265,
2.508187,
-1.58875
],
[
-0.359192,
0.268579,
-0.861539
],
[
0.253946,
-3.060059,
1.81488
],
[
-1.413075,
1.524242,
3.070782
],
[
-2.220963,
-0.149943,
0.90597
],
[
1.127092,
0.191613,
-1.675992
],
[
-2.601445,
-0.448008,
0.784961
],
[
0.187404,
1.007762,
0.65402
],
[
1.617661,
0.62447,
-1.64307
],
[
1.25737,
-0.67078,
3.982206
],
[
-1.48738,
1.465885,
0.955087
],
[
-1.142728,
-0.073155,
1.525018
],
[
-0.527473,
-1.758051,
-1.3544
],
[
-0.033011,
-0.422467,
1.363675
],
[
-1.398578,
-0.422805,
1.395569
],
[
-0.531539,
1.163608,
1.600433
],
[
-1.987147,
-1.932251,
-1.583333
],
[
1.371673,
0.214863,
1.839263
],
[
-1.680433,
1.373587,
1.319863
],
[
3.66058,
2.13847,
0.516189
],
[
-0.447508,
-0.76146,
0.568101
],
[
1.330958,
-0.94071,
0.223634
],
[
3.145618,
-1.642717,
-0.601576
],
[
-0.310376,
0.738929,
3.754572
],
[
2.804944,
0.052485,
0.006929
],
[
-5.449459,
2.03803,
0.589479
],
[
0.880734,
-1.741296,
-1.769901
],
[
-0.440875,
-1.328228,
2.373744
],
[
1.152781,
0.655459,
-0.257175
],
[
-1.694528,
0.122073,
-1.13175
],
[
-0.265487,
1.005737,
-0.236752
],
[
0.767766,
0.874095,
-3.71442
]
] |
[] | null | null | null | null | null | null | 7.038368
| 3.071241
| null |
CO_7063325811542075178494554
|
7063325811542075178494554288952910307250244080268059311247546710743380346417835894624445023178730655726734333651514318564453323000618083023021748246847602
|
11948161794161894577681872038385449014514833744830759022561096597818441569232738022137981106004436080282803553989407234716303445958310578965166549768187674
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.92879,
3.21411,
-0.12609
],
[
0.6358,
7.44635,
1.22909
],
[
3.80838,
4.38981,
3.25626
],
[
4.59516,
5.52319,
0.51136
],
[
0.25603,
0.14433,
0.07746
],
[
0.00806,
9.10189,
6.44205
],
[
8.9831,
5.61078,
-0.37962
],
[
0.81798,
4.20075,
4.11989
],
[
2.73366,
8.1589,
6.14792
],
[
8.0731,
3.37968,
7.23159
],
[
2.11511,
9.53667,
0.98342
],
[
7.13412,
0.75364,
1.82194
],
[
-0.09862,
1.50339,
2.48657
],
[
6.56746,
7.70901,
0.00308
],
[
0.41752,
7.26697,
4.29948
],
[
5.56026,
3.71765,
5.51813
],
[
0.64021,
2.2559,
6.47001
],
[
3.58338,
1.05436,
6.17931
],
[
4.40345,
5.89733,
7.64884
],
[
4.32979,
1.27768,
3.07795
],
[
3.6239,
6.91061,
6.70547
],
[
9.50169,
2.77178,
7.01161
],
[
0.24881,
7.63839,
2.84563
],
[
5.96791,
1.39274,
2.86671
],
[
8.05473,
6.91151,
-0.03828
],
[
5.69784,
4.34167,
0.16084
],
[
3.6671,
0.58791,
4.52481
],
[
5.15739,
4.68471,
4.22164
],
[
3.80494,
9.34436,
6.40223
],
[
3.79233,
5.24349,
1.87547
],
[
0.92203,
3.61239,
5.5715
],
[
9.50177,
8.13252,
4.75657
],
[
0.03923,
8.56885,
0.30739
],
[
6.6547,
1.87465,
0.72428
],
[
2.37863,
4.73012,
3.8155
],
[
0.28679,
2.96897,
3.0994
],
[
-0.10116,
5.58975,
4.47494
],
[
8.49252,
0.93979,
2.48433
],
[
2.27423,
7.84338,
1.00513
],
[
1.24197,
0.5561,
2.5822
],
[
6.90674,
9.06334,
0.81021
],
[
3.51543,
5.30339,
8.88604
],
[
5.31898,
4.92825,
6.67228
],
[
9.29005,
8.82437,
7.51926
],
[
3.72428,
0.37153,
1.92168
],
[
0.46025,
6.02729,
0.3947
],
[
4.02991,
2.82554,
2.69817
],
[
8.08805,
4.28602,
0.29664
],
[
4.73592,
2.36518,
5.91027
],
[
1.50607,
8.95735,
6.85714
],
[
9.6468,
0.80735,
5.96987
],
[
8.49245,
4.85433,
7.74596
],
[
1.79568,
0.425,
0.06769
],
[
2.36846,
1.7505,
6.82864
],
[
9.60561,
1.46622,
0.47381
],
[
7.26197,
3.61932,
5.6246
],
[
1.92484,
7.41149,
4.90311
],
[
5.66642,
6.88948,
8.41629
],
[
5.57065,
6.78392,
0.95277
],
[
7.12072,
2.3329,
8.33127
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6482"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127845436193211183484093
|
11278454361932111834840930588635925385234529106569569856417782548477473777580207442310774506056243761704929748329204110159604646172702399196486863063498487
| 2025-04-16T17:07:04
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.36639
|
[
[
0.352437,
-0.449419,
-2.557357
],
[
-1.498455,
0.172893,
1.984413
],
[
-1.625534,
0.376224,
4.234518
],
[
-4.215455,
-2.447669,
-2.136393
],
[
1.550334,
3.996885,
2.844724
],
[
1.851558,
0.61682,
-0.816196
],
[
2.078245,
-0.444502,
-0.539564
],
[
3.476147,
2.056483,
1.858735
],
[
2.231913,
2.859404,
-1.3626
],
[
0.379253,
-2.084317,
0.673911
],
[
2.220635,
1.908062,
3.186986
],
[
1.043459,
-1.601111,
1.350787
],
[
0.200726,
-1.496687,
0.033329
],
[
1.154297,
3.367413,
-0.815415
],
[
-2.884402,
-1.285574,
0.009052
],
[
-3.110601,
-1.403666,
2.277064
],
[
-1.237062,
-1.89206,
0.887747
],
[
-0.743788,
-4.366355,
0.679374
],
[
0.460518,
0.410467,
1.277577
],
[
-4.331155,
-3.080686,
-0.014562
],
[
-2.200394,
-1.264757,
0.785397
],
[
2.35776,
-0.76651,
-0.568154
],
[
1.306046,
-0.638553,
-0.361711
],
[
1.631516,
-0.089927,
-1.672685
],
[
-2.735232,
2.613702,
-0.429756
],
[
0.556353,
2.104355,
0.371841
],
[
0.226413,
-0.547349,
-3.245489
],
[
0.70044,
0.075827,
0.565271
],
[
-1.50833,
0.026532,
-0.57046
],
[
1.378028,
3.216671,
-3.017206
],
[
-0.865131,
-2.014213,
1.723775
],
[
1.071003,
0.597474,
-1.920982
],
[
0.663774,
-3.334877,
-1.134131
],
[
0.506693,
0.709069,
0.842659
],
[
-0.415447,
0.778814,
-0.626753
],
[
-1.507063,
0.465414,
-0.841441
],
[
1.736154,
-0.666072,
-0.112977
],
[
-2.354463,
2.125915,
1.29775
],
[
1.116289,
1.208509,
-1.242496
],
[
3.197227,
-1.125915,
-0.451965
],
[
-0.542604,
-2.818845,
-1.334658
],
[
0.263728,
-0.196711,
1.921192
],
[
0.945054,
0.320793,
-1.322366
],
[
-2.065314,
-1.067021,
-3.417169
],
[
0.071597,
0.786483,
1.408062
],
[
-1.209639,
0.110759,
0.074797
],
[
0.962984,
-0.578428,
-1.711907
],
[
-1.25627,
-2.517348,
0.174675
],
[
4.647289,
4.736317,
0.723027
],
[
-1.063453,
0.114457,
0.496219
],
[
0.564255,
0.798802,
0.166251
],
[
-0.164208,
1.041349,
0.740236
],
[
-1.232899,
-1.528784,
0.354569
],
[
-1.274829,
1.361906,
1.022189
],
[
-0.500014,
-1.626413,
-2.380359
],
[
-3.389115,
0.18267,
-1.268479
],
[
-1.085551,
-0.29195,
0.549554
],
[
1.323705,
-1.175548,
2.955533
],
[
1.185559,
0.829916,
0.095778
],
[
1.577211,
2.816998,
-1.74107
]
] |
[] | null | null | null | null | null | null | 6.674786
| 2.7656
| null |
CO_8598418064403632037831573
|
8598418064403632037831573244941558783485295189758940430688591167328330678613722529066781585231716852183973100689616525961065733064016023045859875308943158
|
7294880620693615348225039334086038038167683921403272693910511002247751055577716001160011067291516391887246526540505161151694214138652554672833477669850284
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.60934,
3.38633,
0.3001
],
[
-0.07114,
7.80213,
1.26625
],
[
3.51805,
3.99061,
2.88982
],
[
4.48497,
5.49416,
0.40715
],
[
9.54,
-0.32642,
9.44964
],
[
9.64394,
8.72458,
6.03042
],
[
8.40562,
5.58994,
-0.16269
],
[
0.37165,
4.1352,
3.73321
],
[
2.47345,
7.99263,
5.827
],
[
7.61625,
3.04571,
7.5403
],
[
1.82999,
9.63206,
0.94701
],
[
6.70824,
0.79652,
1.91949
],
[
9.62335,
1.69676,
1.73643
],
[
6.05551,
7.6899,
-0.19947
],
[
0.15212,
7.24646,
4.15455
],
[
5.56026,
3.71765,
5.51813
],
[
0.08116,
2.07108,
6.13325
],
[
3.17798,
1.32623,
5.88228
],
[
4.24197,
6.03758,
7.3289
],
[
4.20511,
1.27142,
2.97504
],
[
3.76896,
6.96765,
6.04876
],
[
8.95003,
2.30223,
6.99571
],
[
9.34922,
7.87243,
2.48632
],
[
5.72617,
0.90242,
3.33333
],
[
7.516,
6.87855,
-0.20111
],
[
5.12939,
4.01473,
0.05243
],
[
3.25771,
1.33742,
4.31506
],
[
4.85955,
4.01484,
4.03738
],
[
3.39957,
-0.33618,
6.33299
],
[
3.4541,
4.9984,
1.7037
],
[
-0.04272,
3.33579,
5.06103
],
[
9.13518,
7.38898,
5.2369
],
[
9.21232,
9.06775,
0.15814
],
[
6.20916,
2.03481,
1.04809
],
[
2.11305,
4.11474,
3.79934
],
[
0.07174,
3.2514,
2.47864
],
[
9.69623,
5.56682,
3.48073
],
[
8.33694,
0.80341,
2.24178
],
[
1.5126,
8.05074,
1.37071
],
[
0.78057,
0.75174,
2.52314
],
[
6.32188,
9.23961,
0.53842
],
[
3.45576,
5.3651,
8.64374
],
[
4.93339,
4.66963,
6.73957
],
[
9.08637,
9.09343,
7.49917
],
[
3.50152,
0.10322,
1.84345
],
[
9.88764,
6.19437,
0.27618
],
[
3.6464,
2.57651,
2.24513
],
[
7.66756,
4.59355,
0.87654
],
[
4.49371,
1.9502,
6.33733
],
[
1.21938,
8.25729,
6.79739
],
[
9.58311,
0.29086,
5.58657
],
[
8.16789,
4.3536,
8.28724
],
[
1.61301,
0.44217,
-0.02089
],
[
1.67773,
1.75249,
6.29327
],
[
9.53708,
1.79936,
0.13751
],
[
7.15955,
3.48555,
5.9977
],
[
1.76574,
7.5703,
4.34073
],
[
5.10267,
7.30294,
8.06795
],
[
5.07227,
6.89141,
0.85666
],
[
6.68791,
2.12329,
8.73941
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_464"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5797921545529689111312762
|
5797921545529689111312762843993117954978792529489348170802229062266705330476631133693629275325007214794241123066985151233646776222367256008106337372270285
| 2025-04-16T22:04:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.027106
|
[
[
-0.207154,
-0.214321,
2.180305
],
[
0.80786,
3.955588,
-2.631746
],
[
0.102606,
0.009618,
1.264301
],
[
-2.265127,
-2.643278,
-2.482717
],
[
0.812433,
-3.564161,
1.172093
],
[
-2.624354,
2.099898,
3.58014
],
[
-0.523395,
1.734866,
-0.540473
],
[
-0.144368,
1.261246,
2.633885
],
[
2.173952,
0.777901,
2.127798
],
[
5.767317,
1.913386,
-1.783602
],
[
0.488822,
-2.55696,
0.513892
],
[
0.193248,
2.26235,
-0.801719
],
[
-1.043351,
-2.153689,
-2.648974
],
[
1.334781,
0.274401,
-0.821042
],
[
-0.380984,
-0.802033,
-1.140477
],
[
-0.077241,
1.452915,
3.121251
],
[
-1.452626,
1.321812,
4.460644
],
[
2.749292,
0.39325,
-0.522559
],
[
2.263649,
-0.438671,
-0.239799
],
[
0.872292,
-5.571754,
3.635643
],
[
-1.868471,
-0.501545,
0.615784
],
[
0.176443,
-2.90819,
-1.893769
],
[
1.566292,
-1.501448,
2.520182
],
[
0.459023,
0.460377,
1.073521
],
[
2.154882,
-2.421956,
0.138215
],
[
0.732225,
2.30265,
0.753626
],
[
-1.09953,
-0.345314,
-0.602009
],
[
-1.229706,
0.817289,
-2.541712
],
[
-0.869678,
2.461415,
-0.969472
],
[
0.752034,
0.991342,
-2.522443
],
[
-0.154973,
3.395312,
-2.997736
],
[
-0.492055,
-4.053696,
-2.07981
],
[
1.969978,
1.573629,
-0.588133
],
[
0.833648,
0.680242,
-0.764529
],
[
1.450842,
1.713078,
0.025657
],
[
0.108538,
2.467092,
-0.970038
],
[
-0.25707,
-0.933671,
0.447243
],
[
-3.830863,
-1.918166,
0.657838
],
[
-1.230545,
1.111827,
0.916985
],
[
1.43935,
-0.982416,
-0.335668
],
[
0.075951,
-3.866927,
-1.553547
],
[
1.024202,
1.141099,
-0.519462
],
[
-0.054052,
-1.166766,
-0.643858
],
[
0.183379,
0.676439,
-2.274416
],
[
-1.439896,
-1.034518,
-1.827465
],
[
-0.518352,
0.695624,
0.122803
],
[
0.567396,
4.218052,
-0.588109
],
[
-2.601309,
-1.823619,
-0.575404
],
[
-1.513932,
-1.58224,
1.081508
],
[
1.747245,
-0.027811,
0.452178
],
[
0.601565,
0.433336,
1.59384
],
[
-2.433372,
0.769092,
1.538516
],
[
-2.711578,
0.320719,
-0.887872
],
[
0.747233,
-1.046108,
0.09009
],
[
0.027055,
0.35037,
1.451105
],
[
-0.14116,
-0.388782,
0.20702
],
[
-1.189008,
-0.476861,
-2.977031
],
[
-1.32626,
-1.513366,
1.42486
],
[
1.292225,
1.831326,
0.467427
],
[
-1.779803,
0.570287,
1.424109
]
] |
[] | null | null | null | null | null | null | 6.709936
| 2.767104
| null |
CO_1206234754621245837269304
|
12062347546212458372693040930769143642053383173765747788485496411688556274606375930563082989767762984795389493310231975929398563555353459488725746081315500
|
6152996052210758531543977729811555520205625681198015220530693540163188706943588210895322648230029019295263281427381905657937748761560397776061469696250541
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.24334,
2.71717,
9.20393
],
[
1.26739,
7.3472,
0.36303
],
[
4.44487,
4.00774,
2.83909
],
[
5.42432,
5.42927,
0.33957
],
[
0.60337,
-0.49227,
8.72584
],
[
0.38035,
8.85261,
5.16415
],
[
9.06612,
4.9177,
8.61616
],
[
1.44391,
3.71945,
2.6739
],
[
3.14778,
7.96605,
5.28581
],
[
8.26137,
2.92762,
6.51348
],
[
3.09365,
-0.01141,
0.60525
],
[
7.97248,
0.76118,
1.26847
],
[
0.81803,
1.71614,
1.03088
],
[
7.09038,
7.70532,
-0.61004
],
[
1.12317,
6.92475,
3.31761
],
[
5.56026,
3.71765,
5.51813
],
[
0.67473,
1.66275,
4.83605
],
[
3.81674,
0.99367,
5.02098
],
[
4.56422,
6.13381,
7.58319
],
[
5.27648,
1.37382,
2.12908
],
[
3.93386,
7.03122,
6.36483
],
[
9.68969,
2.43675,
5.72175
],
[
0.62036,
7.70381,
1.83154
],
[
6.77539,
0.71657,
2.35843
],
[
7.93386,
6.29652,
8.64755
],
[
6.08814,
3.92583,
-0.43242
],
[
4.46599,
0.88317,
3.51839
],
[
5.10519,
4.52941,
4.2504
],
[
4.22861,
9.17266,
5.05778
],
[
4.54554,
5.19488,
1.77527
],
[
0.64612,
2.68193,
3.69323
],
[
0.04397,
7.55209,
4.41098
],
[
0.03027,
7.91061,
9.2428
],
[
7.43637,
1.97457,
0.2871
],
[
2.9681,
3.29188,
3.02444
],
[
1.20633,
3.21025,
1.19963
],
[
1.12731,
5.34605,
2.82817
],
[
9.57078,
1.26028,
1.53549
],
[
2.88499,
8.00143,
0.26671
],
[
1.99826,
0.77315,
1.56921
],
[
7.58077,
9.19461,
-0.01946
],
[
3.96004,
5.3158,
8.98237
],
[
5.29218,
4.86408,
6.77648
],
[
-0.2366,
8.90054,
6.80915
],
[
4.57072,
0.63321,
0.93256
],
[
0.96994,
5.88697,
-0.3001
],
[
5.42236,
2.86482,
2.27618
],
[
8.90524,
4.36562,
-0.22615
],
[
4.87667,
2.27006,
5.51963
],
[
1.86373,
8.88503,
5.65958
],
[
0.03814,
0.18251,
4.5164
],
[
9.30975,
4.20693,
7.13246
],
[
2.40269,
-0.41805,
8.93439
],
[
2.27868,
1.58954,
5.25894
],
[
0.12592,
0.93519,
9.29681
],
[
7.18422,
3.52261,
5.47842
],
[
2.57073,
6.95095,
4.2057
],
[
5.72743,
7.36941,
7.987
],
[
6.41952,
6.63652,
0.50219
],
[
7.76404,
2.03186,
7.73656
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3287"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5797312234616353860966253
|
5797312234616353860966253952711810841128665901114463280257646759082824357846297728937461951311000961153281230843056502210571607510769787441938733694366082
| 2025-04-16T16:54:28
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.716637
|
[
[
0.25089,
0.739452,
2.097171
],
[
-1.437289,
-0.641121,
0.416401
],
[
-5.318714,
6.593398,
0.997273
],
[
-0.432643,
1.554811,
3.687815
],
[
-2.309356,
-2.927461,
-0.685554
],
[
4.006749,
-4.86066,
1.179912
],
[
2.446409,
1.976796,
-2.760216
],
[
3.200724,
-2.778305,
0.006867
],
[
-2.460895,
0.601623,
2.016728
],
[
-2.039704,
0.929533,
2.444117
],
[
3.349826,
3.674273,
-0.908889
],
[
-2.399883,
-0.159821,
1.567236
],
[
-0.556656,
1.717694,
5.495008
],
[
1.04993,
1.278931,
-0.931682
],
[
1.706727,
1.372855,
1.530478
],
[
-0.291337,
2.410366,
1.411279
],
[
2.279022,
-2.620637,
-1.579033
],
[
-0.909288,
0.611124,
3.142965
],
[
-0.782508,
-0.559256,
-0.961749
],
[
1.114398,
-1.68987,
3.379407
],
[
0.467403,
1.549638,
-0.537119
],
[
-0.533009,
0.014525,
2.128986
],
[
0.820914,
-0.585813,
-3.90878
],
[
-1.750772,
0.027065,
-0.202148
],
[
-0.473256,
-0.394285,
1.216791
],
[
3.295957,
-0.88491,
-1.837385
],
[
1.163827,
-1.496324,
-6.380405
],
[
2.326489,
-0.169365,
2.231757
],
[
0.169479,
-0.818025,
-0.683412
],
[
0.132907,
-0.439307,
-0.28231
],
[
-0.486706,
1.65514,
-2.796311
],
[
-0.578513,
0.211114,
0.327717
],
[
1.545132,
1.016997,
1.320493
],
[
0.108086,
3.229445,
-1.062379
],
[
0.75133,
0.384979,
-1.919584
],
[
-0.127972,
-0.047503,
0.311593
],
[
-0.306322,
-1.450599,
-0.943233
],
[
-0.68092,
-1.067097,
-0.090509
],
[
-1.43105,
-2.977962,
0.637707
],
[
-0.419627,
0.633398,
-0.146702
],
[
1.569238,
-1.340927,
-0.851954
],
[
-0.719589,
-0.25358,
-0.913145
],
[
1.067569,
-0.67047,
-0.611898
],
[
0.471157,
0.446606,
2.54122
],
[
-2.128048,
-1.199625,
-1.228013
],
[
-1.221655,
1.674131,
0.15746
],
[
-0.173746,
-2.164237,
-2.384487
],
[
-2.646278,
-3.419126,
1.834693
],
[
0.979011,
0.565771,
1.234721
],
[
-1.091484,
-0.669464,
-0.666815
],
[
-0.189694,
4.580549,
-2.899019
],
[
0.080332,
-0.874199,
-0.017666
],
[
2.10524,
0.612875,
0.052266
],
[
0.737453,
-0.127485,
-0.153807
],
[
0.406149,
-0.286119,
-4.187516
],
[
-1.709509,
-0.390823,
1.648933
],
[
-1.454008,
-0.148452,
0.201081
],
[
-0.031021,
0.80677,
2.38392
],
[
-1.271977,
-3.26201,
-1.187611
],
[
0.757398,
0.507178,
-3.861871
]
] |
[] | null | null | null | null | null | null | 8.529723
| 2.861194
| null |
CO_2821563741325174450558446
|
282156374132517445055844648979552305523450932252423266203646020613205874925570337354641740291243804161376146796917697374552545601450040882833742433474907
|
7366249696373248733927828423613482662265091036486174727628719119125571408203237623254951992844611017852156453147934726964926655569026255897188783418078114
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.92385,
3.26812,
-0.11666
],
[
0.38472,
7.76448,
1.1607
],
[
4.06223,
3.85592,
2.98917
],
[
4.82073,
5.43844,
0.44104
],
[
-0.06228,
-0.08603,
9.6812
],
[
-0.19514,
9.27097,
6.28462
],
[
8.6926,
5.68529,
-0.38141
],
[
0.90268,
4.29735,
4.04674
],
[
2.80267,
8.30338,
5.96313
],
[
8.04322,
3.36621,
7.08291
],
[
2.32285,
9.57434,
1.10623
],
[
7.51235,
0.77916,
1.70211
],
[
0.33619,
1.8522,
2.05197
],
[
6.44026,
7.7764,
-0.18554
],
[
0.5213,
7.42414,
4.18582
],
[
5.56026,
3.71765,
5.51813
],
[
0.41943,
2.20601,
6.25949
],
[
3.5445,
1.31434,
5.88472
],
[
4.45658,
6.12024,
7.54519
],
[
4.78392,
1.09504,
2.90673
],
[
3.2044,
6.86374,
6.76519
],
[
9.33907,
2.44464,
6.98158
],
[
-0.14553,
8.05373,
2.86531
],
[
6.46597,
1.07466,
3.00433
],
[
7.87165,
7.06405,
-0.5066
],
[
5.40434,
3.91075,
0.39601
],
[
4.13213,
0.94043,
4.51678
],
[
5.23354,
4.20006,
3.96846
],
[
3.81361,
-0.10103,
6.73517
],
[
3.90646,
5.10695,
1.84006
],
[
0.39413,
3.56501,
5.46537
],
[
9.54959,
7.8264,
5.03934
],
[
9.61788,
8.73338,
-0.33107
],
[
7.02938,
1.72282,
0.49446
],
[
2.58781,
3.99186,
4.07303
],
[
0.46626,
3.39123,
2.68398
],
[
0.52849,
5.83688,
4.2568
],
[
8.94752,
1.19894,
2.36389
],
[
2.02033,
8.06164,
1.19714
],
[
1.53967,
0.84255,
2.56799
],
[
6.62007,
9.23127,
0.59594
],
[
3.90035,
5.36271,
8.92573
],
[
5.06081,
5.01189,
6.5245
],
[
9.13436,
-0.28631,
7.83301
],
[
4.04044,
0.01621,
1.98997
],
[
0.19978,
6.15153,
0.67214
],
[
4.20217,
2.47378,
2.3989
],
[
8.09282,
4.48942,
0.3862
],
[
4.56584,
2.57621,
6.08616
],
[
1.44792,
8.98125,
6.77314
],
[
-0.13899,
0.65816,
5.83738
],
[
8.43512,
4.7656,
7.88873
],
[
1.86199,
0.21289,
0.09937
],
[
2.03428,
1.86796,
6.37178
],
[
9.88582,
1.76779,
0.20008
],
[
7.28274,
3.56719,
5.59733
],
[
2.20722,
7.90777,
4.45022
],
[
5.54993,
7.19745,
8.05682
],
[
5.62857,
6.9769,
0.96979
],
[
6.9888,
2.58429,
8.29864
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7177"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5798178213047896959406963
|
5798178213047896959406963461248351303834770032907485727180019423067675623504984143470144793170159595851476891179103818673797066256057030663637523081843064
| 2025-04-16T17:31:44
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.783054
|
[
[
-0.326121,
4.310154,
0.338105
],
[
-2.00852,
-2.542245,
-0.311968
],
[
1.819526,
3.305371,
0.417357
],
[
4.672407,
0.208958,
-2.954564
],
[
-0.280281,
0.586824,
-0.011462
],
[
-2.707425,
-0.751245,
-3.205051
],
[
2.175637,
-3.316055,
3.212297
],
[
2.229824,
1.467598,
-3.16876
],
[
-4.236962,
-6.385493,
0.534281
],
[
-5.598576,
4.355951,
3.292658
],
[
-1.998175,
-0.453084,
0.185117
],
[
-4.262575,
-1.90798,
-5.434231
],
[
0.21197,
-1.478087,
-0.903251
],
[
1.865057,
5.106687,
-3.046192
],
[
3.674419,
0.354443,
0.385923
],
[
1.379042,
-0.802142,
2.795646
],
[
-2.315675,
-2.10883,
-2.339912
],
[
1.996064,
-3.239834,
-4.242573
],
[
-4.176065,
1.959263,
0.571854
],
[
-2.375774,
1.442521,
1.933608
],
[
-1.116608,
0.689335,
-0.804534
],
[
3.364131,
-0.644139,
-0.337298
],
[
0.116237,
-0.652586,
0.072627
],
[
-2.077223,
-0.257015,
3.606881
],
[
-3.621077,
-0.889603,
0.141889
],
[
0.115893,
-0.359924,
0.706639
],
[
1.719,
-0.96722,
-0.641124
],
[
-1.419745,
-0.563642,
-0.723567
],
[
3.473547,
5.378087,
-0.776285
],
[
-1.960485,
-1.436989,
2.906323
],
[
0.011914,
-2.324741,
5.55674
],
[
-1.401516,
1.09634,
2.225391
],
[
-2.801136,
4.47649,
-2.089071
],
[
-0.410829,
0.791948,
-1.25346
],
[
-1.461957,
-0.644137,
-0.431445
],
[
1.556961,
2.918141,
0.130758
],
[
-2.009304,
3.032213,
0.656718
],
[
6.454493,
-0.178964,
1.804164
],
[
4.563133,
1.980384,
1.27487
],
[
0.422178,
-0.261983,
-1.004809
],
[
0.61389,
0.285739,
0.634629
],
[
2.837888,
0.63319,
0.641186
],
[
0.598405,
-3.086111,
-2.99621
],
[
-0.31687,
-1.064342,
-1.322402
],
[
-0.228723,
-0.667222,
-1.85287
],
[
0.047083,
-0.291356,
-0.042502
],
[
-0.104528,
-2.56092,
-0.248594
],
[
-2.080179,
-0.374858,
-1.875833
],
[
1.088371,
2.253728,
2.159272
],
[
2.688777,
-0.57301,
0.986934
],
[
1.100388,
-0.115938,
1.062716
],
[
-0.009383,
-1.530499,
-2.298008
],
[
1.801522,
0.199465,
1.393605
],
[
-2.228463,
2.014995,
1.492097
],
[
0.962757,
-2.19819,
1.820556
],
[
0.328618,
0.432732,
-1.244672
],
[
-0.593977,
-0.394789,
-0.42537
],
[
1.76545,
0.769017,
2.292843
],
[
-3.341778,
-3.851236,
1.917983
],
[
1.851172,
-1.179866,
-1.177755
]
] |
[] | null | null | null | null | null | null | 7.820483
| 3.4062
| null |
CO_4220209986931345421371571
|
4220209986931345421371571092465994507262072089772157834284994729958790804695156953302230284818027363490444695422281872231018430590751296325731065405806958
|
8544586507021323325486538138575715644970174156313289943493561535538091514064764338679893254181370613746048016203337382479597873118451359827143207948593242
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.16712,
2.69556,
-0.06529
],
[
0.93178,
7.02847,
1.25126
],
[
3.97029,
3.69917,
2.88804
],
[
4.62871,
4.81395,
0.2289
],
[
0.00535,
8.86847,
9.2843
],
[
0.21221,
8.50345,
6.42023
],
[
8.8562,
5.37072,
-0.53324
],
[
0.87837,
3.31177,
3.66535
],
[
3.14677,
8.00919,
5.95508
],
[
8.13937,
2.70926,
7.09587
],
[
2.56732,
9.21193,
0.84628
],
[
7.3312,
0.2241,
2.0483
],
[
0.06509,
1.19136,
1.95169
],
[
6.7368,
7.08798,
0.10362
],
[
0.81652,
6.50518,
4.25381
],
[
5.56026,
3.71765,
5.51813
],
[
0.59104,
1.49257,
6.05986
],
[
3.60457,
1.15765,
5.91696
],
[
4.69607,
5.71491,
7.73059
],
[
4.74039,
0.94799,
2.94284
],
[
3.89903,
6.8138,
6.80186
],
[
9.45952,
2.1433,
6.59254
],
[
0.48344,
7.16105,
2.80719
],
[
6.34843,
0.80287,
3.08583
],
[
8.36982,
6.89309,
-0.29827
],
[
5.58597,
3.48993,
-0.18767
],
[
3.58592,
0.95201,
4.22014
],
[
5.17339,
4.31467,
4.06664
],
[
3.88017,
9.32478,
5.85841
],
[
3.92524,
4.84716,
1.62115
],
[
0.43349,
2.0988,
4.49661
],
[
-0.08783,
7.12743,
5.39339
],
[
0.2504,
8.15717,
0.40393
],
[
7.13471,
1.3695,
0.84061
],
[
2.58431,
3.38062,
3.55696
],
[
-0.02775,
2.70379,
2.39003
],
[
0.86967,
4.81416,
4.16992
],
[
8.79703,
0.28945,
2.23577
],
[
2.36377,
7.48454,
0.79992
],
[
1.48236,
0.37874,
2.33594
],
[
6.68121,
8.53514,
0.91148
],
[
3.47246,
4.80895,
8.71669
],
[
5.57843,
4.86629,
6.78215
],
[
9.39553,
8.59192,
7.4495
],
[
3.99761,
9.56785,
1.51994
],
[
0.39787,
5.64668,
0.54772
],
[
4.73473,
2.4767,
2.26224
],
[
8.34067,
4.0136,
0.47952
],
[
4.58371,
2.37705,
5.76643
],
[
1.72787,
8.5339,
6.66898
],
[
-0.14602,
-0.00363,
5.92335
],
[
8.50686,
4.23761,
7.90413
],
[
1.6332,
9.06264,
9.21364
],
[
2.14294,
1.28158,
6.43548
],
[
9.82135,
1.11745,
-0.10305
],
[
7.04493,
3.01851,
5.8946
],
[
2.42162,
7.15193,
4.66471
],
[
5.56097,
6.76377,
8.53241
],
[
6.02777,
5.86789,
0.62871
],
[
7.05001,
2.07458,
8.24222
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5866"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5798960878949140554271608
|
5798960878949140554271608304942512730970547371102180369697412327008716530799291747815341330639871569910740389610184066554891118132893531321744160768361241
| 2025-04-16T16:52:27
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.404022
|
[
[
-1.99971,
-0.163633,
0.752575
],
[
0.518742,
-1.854479,
-2.812634
],
[
3.138128,
-0.501087,
2.43724
],
[
2.310447,
-0.98599,
-0.690478
],
[
1.012482,
-0.382073,
-1.569541
],
[
-3.933318,
-0.65227,
0.982621
],
[
-1.164518,
-3.249579,
-1.544248
],
[
-5.549478,
0.610469,
1.134214
],
[
0.01833,
-4.192725,
1.67525
],
[
-0.936289,
2.811063,
1.643746
],
[
-0.720914,
-1.477047,
1.093975
],
[
-3.948619,
1.730114,
-2.903911
],
[
-6.537422,
1.899917,
-0.92476
],
[
-2.056498,
-3.259543,
-0.666828
],
[
-2.536694,
-1.716063,
-2.558036
],
[
1.936676,
1.651383,
0.814543
],
[
3.283511,
0.13155,
0.829023
],
[
0.052615,
0.819207,
-0.798639
],
[
-0.113735,
-2.140565,
-1.967085
],
[
2.084629,
1.903597,
1.279213
],
[
-0.317977,
2.439909,
0.678244
],
[
-2.489192,
0.455173,
1.527073
],
[
-1.371631,
0.495647,
1.539713
],
[
0.979279,
0.445209,
2.432656
],
[
-2.426466,
0.546427,
-0.304565
],
[
-0.000611,
0.589563,
-0.760259
],
[
0.70418,
1.538234,
-0.353128
],
[
-2.269788,
0.113784,
-2.191303
],
[
1.632339,
2.245736,
-0.969239
],
[
1.650104,
0.355215,
-1.865576
],
[
1.551896,
2.645856,
-3.702146
],
[
1.086792,
0.809414,
0.579793
],
[
2.194189,
0.57621,
0.97468
],
[
0.840679,
-3.075875,
0.785983
],
[
0.676103,
-0.940044,
-0.087023
],
[
2.055509,
1.345163,
1.30096
],
[
0.912873,
-2.898899,
0.240585
],
[
3.133489,
0.553314,
0.306942
],
[
-2.161418,
1.403229,
-0.628438
],
[
3.197003,
-2.660997,
-0.445108
],
[
0.434358,
1.360985,
0.235563
],
[
-0.966662,
-0.383706,
-0.609721
],
[
-0.229893,
-2.910385,
0.639551
],
[
1.761169,
-0.486174,
-3.076687
],
[
-2.004282,
-0.763958,
-3.132164
],
[
1.693666,
1.821673,
2.005593
],
[
-2.18435,
-0.476297,
0.448576
],
[
1.758812,
4.066796,
0.019936
],
[
-1.653165,
-1.950235,
0.586066
],
[
0.141102,
-0.68946,
0.056459
],
[
0.289492,
0.212898,
0.077842
],
[
2.035529,
2.42933,
1.544123
],
[
-0.26493,
-1.552569,
1.531722
],
[
-0.471499,
-1.437618,
-1.558511
],
[
0.783831,
0.988628,
2.510122
],
[
0.057184,
-2.076727,
2.341849
],
[
2.940962,
1.90931,
0.577816
],
[
2.846732,
0.966475,
3.172352
],
[
0.052201,
1.457242,
-0.620782
],
[
-1.450254,
-0.438803,
-2.034318
]
] |
[] | null | null | null | null | null | null | 6.870426
| 2.93952
| null |
CO_6254884932485474331520996
|
6254884932485474331520996749953365915708371537792084014418229413773407082086457558149399039044818765758560388159001989848539867134655742170181207554148987
|
6959982152772979972218393841978587602259309823354885622080915241612103629970654715435145132644947334140924441807555610650155322738586373775079429531924132
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.26201,
2.81388,
-0.208
],
[
0.8499,
7.17661,
0.69886
],
[
4.07469,
3.74817,
2.83356
],
[
4.87184,
5.13677,
0.35928
],
[
-0.23785,
9.06444,
8.9965
],
[
0.08616,
8.56816,
6.06147
],
[
8.53303,
4.51986,
9.16876
],
[
1.12298,
3.59313,
3.6392
],
[
2.78761,
8.01045,
5.84499
],
[
7.95001,
2.40047,
6.87322
],
[
2.51056,
9.46437,
0.49837
],
[
7.48399,
0.31905,
1.86232
],
[
0.25518,
1.19108,
2.01694
],
[
6.8223,
7.41014,
-0.27523
],
[
0.74442,
6.78943,
3.967
],
[
5.56026,
3.71765,
5.51813
],
[
0.54674,
1.55013,
5.98894
],
[
3.63454,
1.06211,
6.01981
],
[
4.51089,
6.01099,
7.52556
],
[
4.60375,
0.673,
2.98076
],
[
3.37361,
6.51247,
6.43533
],
[
9.4943,
1.83586,
6.7212
],
[
0.82333,
7.06808,
2.28098
],
[
6.10241,
0.07028,
2.69462
],
[
8.17818,
6.45157,
-0.4209
],
[
5.81169,
3.73382,
0.08993
],
[
3.79623,
0.38073,
4.44743
],
[
5.28103,
4.19421,
4.00894
],
[
3.64996,
9.29542,
6.24267
],
[
3.75546,
4.77054,
1.61971
],
[
0.38307,
2.68694,
4.9432
],
[
9.55093,
7.27267,
4.62744
],
[
9.83932,
8.12488,
-0.51756
],
[
7.04793,
1.78809,
1.01968
],
[
2.6869,
3.7608,
3.68859
],
[
0.29565,
2.77112,
2.3787
],
[
0.50139,
5.19324,
3.83427
],
[
8.89742,
0.4398,
2.5212
],
[
2.46302,
7.73219,
0.4805
],
[
1.60082,
0.50975,
2.24592
],
[
7.29532,
8.75326,
0.35692
],
[
3.9608,
5.098,
8.80439
],
[
5.45289,
5.23217,
6.35843
],
[
9.08441,
8.81939,
7.1629
],
[
3.88377,
9.56523,
1.34392
],
[
0.44961,
5.63696,
-0.26324
],
[
4.75948,
2.27475,
2.49666
],
[
8.564,
3.64152,
0.16331
],
[
4.72481,
2.39632,
6.04248
],
[
1.4821,
8.35114,
6.76911
],
[
0.2184,
0.02858,
5.52848
],
[
7.89521,
3.84879,
7.67034
],
[
1.5423,
-0.19598,
9.55009
],
[
2.19612,
1.73799,
6.5894
],
[
9.57018,
0.96245,
0.05608
],
[
7.16282,
3.12124,
5.42025
],
[
2.10095,
7.3529,
4.48346
],
[
5.4148,
7.14402,
8.17068
],
[
5.92321,
6.33918,
0.77649
],
[
7.34916,
1.56279,
8.26483
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7820"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5798921121249100669310275
|
5798921121249100669310275759944169916337504214113429549867755544144193512486648674827967273692084286980747341694387414483020025513786263222977588862296732
| 2025-04-16T17:13:47
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.528201
|
[
[
3.71032,
0.186805,
1.330025
],
[
-2.74313,
-1.995608,
-0.697184
],
[
-0.99347,
2.231076,
-0.953632
],
[
-3.483093,
-0.066312,
0.529801
],
[
-1.137093,
0.86001,
-0.888941
],
[
0.922278,
-0.903521,
-2.398396
],
[
-0.119239,
3.881482,
-3.943832
],
[
0.432233,
-2.905078,
-0.295003
],
[
4.799593,
-2.997963,
1.018312
],
[
0.787758,
2.27095,
5.902676
],
[
0.614162,
-0.225644,
0.769883
],
[
0.744899,
3.066732,
1.193353
],
[
-5.848902,
3.971609,
-0.587721
],
[
-0.545049,
-1.915248,
-1.481915
],
[
-3.274294,
-0.099227,
-1.074058
],
[
-1.511096,
2.45944,
0.985312
],
[
2.702196,
-3.11223,
-0.919073
],
[
-1.080941,
2.953542,
-0.794692
],
[
-2.860407,
1.164909,
1.288361
],
[
-0.548429,
-5.285331,
0.798249
],
[
0.450741,
1.587171,
-1.449509
],
[
-1.249452,
0.557483,
-0.94856
],
[
0.085071,
-0.323589,
3.725046
],
[
-0.897009,
-0.771126,
-3.299876
],
[
0.903195,
-0.814879,
0.855435
],
[
1.988453,
-1.932752,
0.417034
],
[
0.49308,
-0.912534,
4.240823
],
[
-1.68366,
-2.26941,
1.424484
],
[
-0.922499,
1.84672,
1.177602
],
[
1.810468,
-0.830563,
2.094412
],
[
0.327023,
2.751457,
-2.857495
],
[
0.863324,
2.633384,
0.292866
],
[
0.785726,
0.74752,
-0.948907
],
[
-1.427522,
1.031253,
-0.83288
],
[
-1.782457,
2.090862,
-0.43409
],
[
0.335269,
0.135705,
2.215376
],
[
0.027987,
0.172146,
-0.794697
],
[
1.813498,
0.642617,
0.979914
],
[
3.349655,
1.091742,
-0.601986
],
[
4.606674,
-3.467627,
0.780959
],
[
-1.401853,
-2.74885,
-1.392817
],
[
2.342563,
1.910755,
1.346672
],
[
1.465514,
-2.103916,
-2.093087
],
[
-0.454416,
-0.054541,
1.902508
],
[
1.143704,
0.036314,
0.087153
],
[
1.999642,
3.192803,
-0.345257
],
[
1.181591,
3.068193,
-2.871827
],
[
-3.705888,
-3.20927,
1.721723
],
[
1.110151,
-1.739671,
-0.392961
],
[
-0.3145,
0.414728,
2.259593
],
[
-1.553187,
-0.054718,
0.693411
],
[
0.720463,
-1.226341,
-0.143601
],
[
-1.186458,
-0.209548,
1.193974
],
[
-0.111649,
-1.709447,
-1.0145
],
[
1.223769,
-1.431534,
-1.72501
],
[
-3.137466,
1.314005,
-2.741618
],
[
0.953339,
-0.759834,
-2.493132
],
[
1.002169,
-0.456598,
0.834028
],
[
0.611252,
1.081589,
-0.541341
],
[
-2.33117,
-2.808489,
-0.093266
]
] |
[] | null | null | null | null | null | null | 7.094276
| 3.078898
| null |
CO_7193473802938646917850420
|
719347380293864691785042079929712053261131616745263672839184216830281937087690199873182720521848497102696695773269805506010976329504709002952216736354345
|
9478149148277971933371805422884044266887290555836917661905645463240649822909341278406741754144821001582512812006510527206678537193253250475345774310232061
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.53901,
3.2332,
-0.11285
],
[
0.14418,
7.5189,
1.25582
],
[
3.78549,
4.22266,
3.13611
],
[
4.31,
5.37877,
0.29231
],
[
9.40126,
-0.49324,
9.50374
],
[
9.40519,
9.03615,
5.97024
],
[
8.3494,
5.43195,
-0.18002
],
[
0.73335,
4.02224,
4.10668
],
[
2.20733,
8.29718,
6.15322
],
[
8.00567,
3.24328,
7.21685
],
[
2.02567,
-0.0812,
1.28551
],
[
6.79406,
0.71774,
2.08427
],
[
9.72843,
1.51799,
1.9555
],
[
6.03688,
7.71091,
0.16566
],
[
0.24133,
7.12805,
4.33193
],
[
5.56026,
3.71765,
5.51813
],
[
0.34,
2.14972,
6.613
],
[
3.2622,
1.11532,
5.71211
],
[
4.07053,
6.04813,
7.67873
],
[
4.21483,
1.32242,
2.91978
],
[
2.75784,
6.96088,
7.09296
],
[
9.50205,
2.48708,
7.56172
],
[
9.81955,
7.62838,
2.42811
],
[
5.80299,
1.0559,
3.50117
],
[
7.28161,
6.76511,
-0.27388
],
[
5.1466,
4.07265,
-0.12748
],
[
3.01268,
1.08018,
3.98989
],
[
5.29914,
4.6716,
3.98184
],
[
3.4863,
9.26149,
5.53367
],
[
3.23877,
5.00117,
1.57976
],
[
0.13096,
3.17453,
5.4569
],
[
9.0776,
7.53476,
5.10492
],
[
9.23838,
8.50434,
-0.02365
],
[
6.58642,
1.84634,
0.87259
],
[
2.46249,
3.8609,
4.10419
],
[
0.08334,
3.18576,
2.72395
],
[
0.18698,
5.49914,
4.37386
],
[
8.31356,
0.85281,
2.60735
],
[
1.59333,
8.09337,
1.07846
],
[
1.04341,
0.89709,
2.19273
],
[
6.49754,
9.04746,
1.00514
],
[
3.10834,
4.98173,
8.69831
],
[
5.02297,
5.18606,
6.74046
],
[
8.70409,
9.18769,
7.39374
],
[
3.53796,
0.37961,
1.6574
],
[
9.67547,
5.79998,
0.65863
],
[
4.04281,
2.7725,
2.61072
],
[
7.88911,
4.168,
0.55583
],
[
4.33592,
2.64254,
5.82632
],
[
0.99732,
9.10888,
6.63329
],
[
9.67287,
0.66238,
5.59645
],
[
8.15663,
4.76726,
8.02145
],
[
1.09827,
-0.34839,
9.66887
],
[
2.05847,
1.95214,
6.68066
],
[
9.16916,
1.43407,
0.37201
],
[
7.21244,
3.16769,
5.85532
],
[
1.63964,
7.58598,
4.86783
],
[
4.74767,
7.3015,
8.62944
],
[
5.074,
6.62449,
1.03126
],
[
6.93133,
2.7256,
8.34652
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_425"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5799331877384380083504195
|
5799331877384380083504195469181117675721369063158962330853010586422315069600269581099503104918801272125301397121830401813205448173271616430857107343417948
| 2025-04-16T21:29:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.423854
|
[
[
-4.124545,
-7.46047,
-1.721556
],
[
1.043003,
0.867421,
2.765898
],
[
-1.598067,
0.980815,
4.078701
],
[
3.20249,
3.780772,
-2.494363
],
[
-2.333155,
1.233794,
0.733146
],
[
-1.534637,
1.351808,
-0.711629
],
[
1.578981,
1.522709,
2.715359
],
[
-1.465228,
3.12832,
-0.932884
],
[
-0.264607,
-3.951916,
1.57948
],
[
5.885982,
1.595981,
1.166534
],
[
1.548572,
-3.443324,
-1.625849
],
[
-2.989987,
-1.354449,
-3.61817
],
[
0.848529,
0.391346,
4.986861
],
[
-1.625987,
-2.7403,
-0.305415
],
[
-4.085004,
-1.687148,
-3.598319
],
[
2.960203,
-0.231596,
0.898256
],
[
1.96899,
-0.239246,
3.701832
],
[
-4.653994,
1.808034,
-1.684288
],
[
-1.234167,
1.921168,
-0.030653
],
[
0.930201,
2.11781,
-3.449119
],
[
-1.036077,
2.459534,
-2.505852
],
[
-2.262979,
0.280509,
-1.08852
],
[
-0.061745,
0.48798,
2.042631
],
[
0.96595,
-0.245853,
0.813519
],
[
-0.673753,
-1.272417,
-1.155181
],
[
0.093085,
1.286042,
0.990816
],
[
0.436499,
-0.849848,
2.293217
],
[
-2.6074,
0.696222,
-3.250843
],
[
1.589011,
-0.055706,
0.641754
],
[
-0.795989,
0.392605,
0.199364
],
[
0.159449,
0.841662,
-1.821466
],
[
1.336772,
-0.605712,
-0.829945
],
[
0.606468,
-0.444314,
0.8565
],
[
-1.16068,
2.076732,
0.09629
],
[
2.61946,
0.046434,
1.276325
],
[
-0.902983,
0.333635,
-0.443716
],
[
2.142129,
-0.329563,
-1.354723
],
[
1.039375,
-0.523352,
1.326643
],
[
-1.20922,
2.318458,
-0.055053
],
[
0.144405,
-0.288475,
-0.027173
],
[
1.17101,
0.849747,
0.932464
],
[
-1.387636,
-1.517536,
0.827251
],
[
0.969321,
-1.193573,
-0.055634
],
[
-0.810047,
1.472726,
0.754218
],
[
0.053489,
-0.433343,
1.91042
],
[
-2.612521,
-2.086892,
-2.007231
],
[
0.441592,
-1.618453,
-0.614126
],
[
3.978376,
4.874829,
0.725866
],
[
0.638021,
0.639181,
1.022814
],
[
0.942082,
0.445131,
-0.630713
],
[
0.472882,
-2.299033,
1.224294
],
[
-0.893611,
-2.053503,
-0.787775
],
[
0.322581,
0.594741,
-0.378857
],
[
0.722326,
-1.042213,
-0.334215
],
[
0.185078,
-2.10816,
-5.103121
],
[
-3.513431,
-0.207258,
-2.48027
],
[
1.70428,
0.491961,
1.65504
],
[
2.778433,
0.46503,
1.679209
],
[
1.266231,
-0.947534,
-1.177446
],
[
-0.906746,
-0.505837,
2.399438
]
] |
[] | null | null | null | null | null | null | 8.696795
| 2.969728
| null |
CO_1911204493501914665367347
|
1911204493501914665367347639217506527576997609411180346302771609572763900540307765123977461887984508694701382234215090187712321133344766693083596979262399
|
1568880915484170770811491056384769783613909627183022169809707361998851011328300968199340594894774604559522920556222095315607272099870821840256157534801048
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.74582,
3.5841,
-0.47452
],
[
1.28159,
7.66149,
0.51682
],
[
4.61708,
3.94492,
2.71847
],
[
5.2831,
5.31231,
0.11616
],
[
0.60343,
-0.41514,
9.03128
],
[
0.36004,
8.89846,
5.65911
],
[
9.01176,
5.27003,
8.89295
],
[
1.38436,
3.84583,
3.34866
],
[
3.17184,
8.13476,
5.63437
],
[
8.40931,
3.27207,
6.78497
],
[
2.87704,
0.19791,
1.00044
],
[
7.77474,
0.85103,
1.45604
],
[
0.45147,
1.77306,
1.33414
],
[
6.98511,
7.84348,
-0.56766
],
[
1.22656,
6.97094,
3.78334
],
[
5.56026,
3.71765,
5.51813
],
[
0.82592,
1.90361,
5.59342
],
[
4.09821,
0.94632,
5.38622
],
[
4.58251,
5.87764,
7.44083
],
[
5.00318,
0.84208,
2.63317
],
[
3.49912,
6.86589,
6.743
],
[
0.05326,
2.60021,
6.92768
],
[
0.94566,
7.2792,
2.10432
],
[
6.6172,
0.61292,
2.60292
],
[
8.51898,
7.16958,
-0.51808
],
[
5.79207,
3.52502,
9.28075
],
[
3.91025,
0.51363,
3.73042
],
[
5.70903,
4.32659,
4.07179
],
[
4.25798,
9.29664,
5.51948
],
[
5.08305,
4.89753,
1.59269
],
[
0.71855,
2.98499,
4.51045
],
[
-0.02896,
7.67735,
4.70206
],
[
0.41821,
8.8397,
-0.29579
],
[
7.80945,
2.13715,
0.43304
],
[
2.8909,
4.06957,
2.7735
],
[
0.67832,
3.24109,
2.00488
],
[
0.77848,
5.36117,
3.99183
],
[
9.31481,
0.80246,
1.76557
],
[
2.85794,
8.19698,
0.61015
],
[
1.85206,
1.03993,
1.90064
],
[
7.06508,
9.39792,
-0.20668
],
[
3.97549,
5.31925,
8.8235
],
[
4.58337,
4.64463,
6.39791
],
[
-0.26508,
8.80143,
7.16149
],
[
4.44846,
0.59156,
1.0664
],
[
1.0279,
6.26574,
-0.17162
],
[
4.98456,
2.4682,
2.60225
],
[
8.80034,
4.54236,
-0.03366
],
[
5.18781,
2.10353,
5.43632
],
[
1.85796,
8.83005,
6.23086
],
[
0.06136,
0.52838,
5.26642
],
[
9.05191,
4.85236,
7.3692
],
[
2.18135,
-0.23834,
9.28141
],
[
2.54091,
1.68824,
5.79089
],
[
0.02294,
1.15277,
9.72989
],
[
7.23228,
3.89992,
5.98804
],
[
2.68036,
7.52138,
4.13426
],
[
5.75312,
6.92764,
7.79221
],
[
5.98829,
6.91324,
0.48024
],
[
7.75689,
2.39927,
7.9137
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6940"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5804299700608912799790004
|
5804299700608912799790004317198072929091567837663713173231713651421485164550435367621078571030531643741005785005143805863341104420658020071390235042181535
| 2025-04-16T17:28:31
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.699917
|
[
[
4.36316,
-3.528818,
-0.860074
],
[
-0.339044,
3.458607,
1.836045
],
[
1.172923,
-1.801934,
-0.331469
],
[
1.473025,
-2.530539,
0.161861
],
[
0.961838,
-2.115479,
-0.857533
],
[
0.57823,
0.618532,
-0.351161
],
[
-0.134036,
0.7806,
-2.472421
],
[
1.125363,
-1.338283,
1.268923
],
[
-4.340215,
4.46666,
-3.45979
],
[
1.580601,
-4.189503,
2.989643
],
[
1.605823,
-1.507373,
0.650116
],
[
-2.364483,
-2.014429,
-2.713804
],
[
-1.692081,
-1.457431,
1.025336
],
[
1.491688,
0.529606,
1.897304
],
[
-0.71205,
-0.180384,
0.556885
],
[
-2.906743,
-0.329088,
0.565171
],
[
-0.108304,
-0.280184,
1.935328
],
[
1.14137,
1.349873,
-1.602487
],
[
2.581129,
-1.002098,
-3.274204
],
[
-1.112163,
2.395059,
-2.393782
],
[
1.049002,
-2.637286,
2.45912
],
[
-0.400233,
1.332814,
-1.752413
],
[
-0.518919,
-0.962273,
2.056384
],
[
0.856121,
0.781962,
-0.40778
],
[
-0.149123,
-1.191041,
-0.209862
],
[
-3.546341,
4.488698,
0.740368
],
[
-0.926155,
-0.686361,
0.588043
],
[
-0.620174,
-0.750192,
1.319956
],
[
-0.759427,
-2.295163,
1.558634
],
[
0.290273,
-0.319442,
-0.407281
],
[
-0.531714,
1.288371,
-1.492521
],
[
1.782326,
2.381125,
1.417814
],
[
0.597175,
-1.471299,
-0.215905
],
[
-0.420567,
1.137934,
0.689515
],
[
0.212451,
0.227568,
0.182642
],
[
-0.044418,
1.604432,
1.456593
],
[
0.892656,
0.151748,
-0.952582
],
[
4.217855,
1.1618,
1.143811
],
[
0.335053,
1.512733,
-2.062234
],
[
2.116246,
0.180532,
-1.803198
],
[
-0.341272,
3.666189,
1.831294
],
[
-1.473866,
-0.323159,
1.784208
],
[
-0.214502,
1.850412,
0.64213
],
[
-0.594921,
0.841232,
-1.227216
],
[
-1.827617,
0.140165,
0.51582
],
[
0.311218,
-2.329312,
-0.811499
],
[
1.627265,
0.483133,
1.033494
],
[
-2.897158,
-1.54656,
0.282403
],
[
-0.172042,
-0.178394,
-0.286308
],
[
2.107741,
-1.07666,
-0.256602
],
[
-0.908426,
-2.901559,
0.474641
],
[
1.242587,
2.658861,
1.742508
],
[
-0.096328,
0.831245,
2.193328
],
[
-1.652605,
0.626161,
0.669669
],
[
-0.290988,
1.20775,
-1.844005
],
[
-0.501321,
-0.292243,
-2.403456
],
[
-1.462882,
-1.669097,
-0.523859
],
[
-0.30735,
0.16389,
-0.546034
],
[
-1.180798,
-0.88581,
-1.311914
],
[
-0.175913,
1.430192,
-0.838905
]
] |
[] | null | null | null | null | null | null | 7.124512
| 2.537966
| null |
CO_6947058768627159579194006
|
6947058768627159579194006764132970909815851990710519824397526652903674982695737410284799992626226264971160020313000329052604780193525079588981322739665398
|
559586153606326774920406147234575943307796715859384351288120682955180411736351233682648263769801272557893724961035352157590383901773007392015230421369012
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.87676,
3.2336,
-0.12091
],
[
0.33113,
7.47472,
1.08834
],
[
3.62982,
4.02324,
3.02638
],
[
4.54876,
5.55255,
0.55286
],
[
9.49782,
-0.41772,
9.4283
],
[
-0.23859,
8.93928,
6.298
],
[
8.69957,
5.38166,
-0.1364
],
[
0.60585,
4.15213,
3.84847
],
[
2.75898,
8.18705,
6.25381
],
[
7.95264,
3.34127,
7.21241
],
[
1.78488,
9.65821,
1.046
],
[
6.88592,
0.57034,
1.6024
],
[
9.63598,
1.58332,
1.95649
],
[
6.42285,
7.40664,
-0.20218
],
[
0.47258,
7.28305,
4.13688
],
[
5.56026,
3.71765,
5.51813
],
[
0.61173,
2.11701,
6.31816
],
[
3.68299,
1.18581,
6.00888
],
[
4.16945,
5.80046,
7.64133
],
[
4.21887,
0.85008,
2.94926
],
[
3.45355,
6.85365,
6.5712
],
[
9.51296,
2.49131,
7.23393
],
[
-0.10444,
7.66773,
2.64614
],
[
5.72414,
0.31186,
2.76338
],
[
7.81574,
6.68229,
0.22887
],
[
5.59675,
3.98418,
0.27518
],
[
3.71754,
0.78113,
4.42711
],
[
5.09659,
4.20473,
3.93138
],
[
3.87212,
-0.26234,
6.67238
],
[
3.61561,
5.13098,
1.79694
],
[
0.38951,
3.18101,
5.18227
],
[
9.23138,
7.65385,
4.84501
],
[
9.49278,
8.65817,
-0.00012
],
[
6.66533,
1.65473,
0.40087
],
[
2.23037,
4.34014,
3.76123
],
[
0.151,
3.15073,
2.58471
],
[
0.04338,
5.61769,
4.26995
],
[
8.05616,
1.09222,
2.50462
],
[
1.85864,
7.96132,
1.37929
],
[
0.73074,
0.53068,
2.80929
],
[
6.82251,
8.90847,
0.03151
],
[
3.51692,
5.17145,
8.94635
],
[
4.65094,
4.55363,
6.62621
],
[
8.9608,
8.93023,
7.39831
],
[
3.50696,
0.07713,
1.70566
],
[
0.19294,
6.04072,
0.4963
],
[
3.57009,
2.44191,
2.45464
],
[
8.40166,
3.99209,
0.5436
],
[
5.00804,
2.20681,
6.00119
],
[
1.26576,
8.66435,
6.92669
],
[
0.02005,
0.66184,
5.99779
],
[
8.02974,
4.60194,
8.13923
],
[
1.15869,
-0.39012,
9.84631
],
[
2.30831,
1.91618,
6.44141
],
[
9.4026,
1.37628,
0.38284
],
[
7.13074,
3.84516,
5.94905
],
[
2.00907,
7.96236,
4.66805
],
[
5.5074,
6.54666,
8.23225
],
[
5.44465,
6.84559,
1.02374
],
[
7.0393,
2.29199,
8.25395
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_386"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5800119406701040861448713
|
5800119406701040861448713723290447450433955451993018375960784056470491201011707116515243708241818905412461754685929896190013730691269332447587975970009229
| 2025-04-16T17:10:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.256804
|
[
[
-0.891206,
-3.695296,
0.823411
],
[
1.084739,
-2.142458,
-0.342751
],
[
2.71647,
-0.249478,
-1.655527
],
[
1.208648,
3.302863,
-0.784805
],
[
2.186533,
-1.884108,
-1.733551
],
[
1.621522,
0.427903,
0.670845
],
[
-1.554592,
0.445115,
2.536786
],
[
0.045048,
2.265126,
-0.336089
],
[
-1.164717,
-0.420732,
-0.114477
],
[
2.054608,
1.563962,
-0.513605
],
[
1.869445,
0.277677,
-1.103982
],
[
-5.800025,
-2.536041,
-3.614734
],
[
2.697202,
-1.380774,
-4.343254
],
[
0.258613,
-0.420853,
-0.486783
],
[
0.293535,
0.579213,
5.217585
],
[
-1.053921,
3.368145,
-1.329609
],
[
0.734479,
0.268343,
1.776103
],
[
1.288747,
0.179589,
1.829083
],
[
0.958225,
-0.427473,
1.137287
],
[
1.76534,
-1.906031,
0.986925
],
[
-0.007576,
-1.773163,
1.615034
],
[
0.862134,
0.505505,
-0.397673
],
[
-0.368929,
0.789075,
-1.092926
],
[
0.611783,
-0.774185,
2.783057
],
[
0.942386,
0.281207,
1.067161
],
[
-1.155125,
0.492027,
0.509077
],
[
0.393207,
0.40016,
-0.072041
],
[
-1.550727,
-0.894357,
0.047576
],
[
-0.763111,
3.669746,
-1.473986
],
[
-0.010638,
-1.459286,
1.278481
],
[
-0.258488,
0.204601,
-0.87905
],
[
0.273972,
-1.017815,
-0.802169
],
[
-0.617558,
2.095201,
-2.368953
],
[
2.439049,
2.824479,
-1.426895
],
[
-1.399186,
-0.967889,
0.357967
],
[
0.117387,
1.825623,
2.43923
],
[
0.957015,
-1.925386,
-0.133852
],
[
0.447368,
-0.114258,
3.383201
],
[
-0.105895,
2.148191,
-1.059233
],
[
-3.401124,
0.94858,
2.181772
],
[
1.088775,
2.431729,
0.62185
],
[
0.062621,
1.288991,
-2.162828
],
[
-0.526298,
1.050625,
-1.541571
],
[
-0.694404,
-0.219659,
-0.327226
],
[
-0.585688,
-1.554483,
-0.82122
],
[
-0.91164,
0.330378,
-0.809773
],
[
-1.024845,
4.211819,
1.330204
],
[
0.79598,
1.363329,
0.516848
],
[
-3.496414,
-4.487951,
-0.807256
],
[
0.220822,
-0.763511,
-1.521168
],
[
-0.136115,
-0.835221,
-0.102911
],
[
1.12496,
-2.323471,
-2.040297
],
[
-0.81671,
-3.093986,
-0.124922
],
[
0.068273,
-0.205424,
1.18725
],
[
-1.677324,
2.157638,
1.700117
],
[
2.291729,
-0.638213,
-0.762644
],
[
-1.529284,
0.469414,
0.044213
],
[
-1.146881,
-1.93902,
0.17528
],
[
-0.319481,
-3.205449,
0.409975
],
[
-0.491632,
1.081395,
0.472414
]
] |
[] | null | null | null | null | null | null | 7.289588
| 2.55378
| null |
CO_8670990291787081447359798
|
867099029178708144735979831964693380784492381923505766402382171573726125108290425111023479494343948851850062624714221546649066740475438819526127610801146
|
11797021253005704957235965339842410608099937375718296620756785277702620675381064363053755736143697803149789422749029821501610790868749741752517927392039909
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.26001,
2.98791,
9.148
],
[
1.1586,
7.80328,
0.35401
],
[
4.33898,
4.32818,
2.76662
],
[
5.33118,
5.6516,
0.12958
],
[
0.246,
-0.23211,
8.87427
],
[
0.23468,
8.86973,
5.34882
],
[
9.07868,
5.1328,
8.57903
],
[
1.23241,
4.0255,
2.77203
],
[
3.1057,
8.02419,
5.13444
],
[
8.27312,
3.14278,
6.52717
],
[
2.90671,
0.07333,
0.37509
],
[
7.87836,
0.95512,
1.04217
],
[
0.65687,
1.77958,
1.29348
],
[
6.64,
7.29832,
9.05979
],
[
1.01789,
7.00611,
3.09633
],
[
5.56026,
3.71765,
5.51813
],
[
0.59733,
1.87611,
4.94696
],
[
3.88605,
0.95465,
4.68381
],
[
4.57586,
6.1394,
7.30922
],
[
4.93422,
1.32253,
1.86609
],
[
3.76937,
6.91093,
6.0873
],
[
9.50335,
2.308,
5.78892
],
[
0.73603,
7.96658,
1.89851
],
[
6.50556,
0.92385,
1.89567
],
[
7.8115,
6.21165,
8.61568
],
[
6.45862,
4.56492,
-0.40843
],
[
4.18966,
0.57819,
3.14994
],
[
5.34318,
4.62551,
4.0542
],
[
4.24673,
9.15129,
4.94011
],
[
4.57675,
5.45677,
1.52942
],
[
0.49953,
3.08101,
3.88173
],
[
-0.00101,
7.59869,
4.38989
],
[
0.31375,
8.82383,
-0.4841
],
[
7.20118,
2.10427,
0.08239
],
[
2.7835,
4.43663,
3.10813
],
[
1.09123,
3.3061,
1.28017
],
[
0.45467,
5.52714,
2.80332
],
[
9.34313,
1.1225,
1.53089
],
[
2.75937,
8.17478,
0.24547
],
[
2.11279,
0.94875,
1.46559
],
[
7.6623,
9.2047,
-0.31053
],
[
3.91491,
5.43781,
8.81932
],
[
5.07581,
4.5683,
6.86126
],
[
9.61062,
9.10566,
6.48796
],
[
4.38735,
0.7684,
0.47501
],
[
0.86112,
6.2664,
-0.20189
],
[
4.74415,
2.85934,
1.98777
],
[
9.03173,
4.28596,
-0.48135
],
[
5.0914,
2.25125,
5.25498
],
[
1.8217,
8.78588,
5.89198
],
[
0.05518,
0.37161,
4.85101
],
[
8.87657,
4.67055,
7.08234
],
[
1.92484,
0.21658,
8.89419
],
[
2.32938,
1.61369,
4.76014
],
[
-0.21016,
1.07004,
9.57378
],
[
7.12252,
3.76048,
5.5988
],
[
2.60526,
7.20067,
3.73656
],
[
5.72443,
7.4006,
7.65324
],
[
6.02808,
7.31093,
0.30315
],
[
7.55041,
2.23455,
7.66095
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4946"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5800777028149063227739033
|
5800777028149063227739033842452642799237023679214100107843172753258338771970576321626216125265028244881648904246595051880564654868674553715178965928876225
| 2025-04-16T22:04:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.215153
|
[
[
-1.839034,
3.256585,
3.509361
],
[
2.483543,
1.621971,
-3.149355
],
[
4.979448,
-2.27838,
0.008417
],
[
3.426159,
-2.390295,
-1.063616
],
[
2.544369,
-2.549196,
2.084084
],
[
-1.010338,
-2.038245,
1.124463
],
[
2.600164,
-0.001762,
2.03886
],
[
0.058943,
0.276317,
3.739472
],
[
0.913257,
-0.332695,
-0.63122
],
[
-0.135657,
1.48989,
-1.654797
],
[
0.609256,
-2.857792,
-1.026726
],
[
2.081313,
2.10045,
1.985443
],
[
-3.964811,
1.243719,
3.155003
],
[
-1.200624,
5.383883,
-1.58886
],
[
-2.13704,
1.760665,
-3.205067
],
[
-0.501112,
-2.887712,
-3.729605
],
[
-1.798108,
-3.318909,
2.908613
],
[
-0.758871,
0.318347,
0.212185
],
[
1.876187,
-5.238813,
3.817095
],
[
3.970947,
0.927156,
-1.094173
],
[
-4.064345,
2.444952,
-3.566954
],
[
4.556193,
-3.943735,
-2.361949
],
[
0.388392,
-0.216894,
3.702981
],
[
-1.888829,
-0.070886,
0.352507
],
[
1.42269,
-0.860714,
-0.345672
],
[
0.768144,
0.971257,
-0.673867
],
[
-2.574831,
-1.688884,
2.903479
],
[
1.320432,
0.389258,
-1.599479
],
[
3.505138,
1.21188,
-1.317578
],
[
-0.721689,
-0.042563,
0.520328
],
[
0.029793,
3.678653,
-4.581532
],
[
2.820093,
1.031183,
2.787887
],
[
-1.219921,
1.024471,
-0.329595
],
[
1.007094,
0.692682,
-2.231846
],
[
-3.857337,
0.705801,
-0.788554
],
[
-0.20152,
-2.177329,
-1.674734
],
[
0.631831,
-2.358949,
0.449311
],
[
0.430444,
0.94931,
-1.006438
],
[
-1.994699,
-0.093806,
1.008928
],
[
1.284939,
-0.573957,
0.093322
],
[
0.363625,
-2.527999,
-2.372889
],
[
0.280928,
0.137054,
-1.222028
],
[
-1.774282,
4.081886,
3.657328
],
[
1.393166,
0.638563,
-1.255327
],
[
-1.622936,
-1.126874,
-1.174313
],
[
-0.907802,
0.610249,
0.106631
],
[
-0.736922,
3.149186,
1.697707
],
[
-1.383217,
-1.911902,
-1.464452
],
[
0.524749,
1.641042,
0.710205
],
[
-3.750479,
0.118211,
0.302049
],
[
1.332587,
-0.527016,
-0.054037
],
[
-1.49365,
2.247925,
1.324085
],
[
-0.729683,
2.176283,
-0.040528
],
[
-0.957776,
0.902271,
-2.002301
],
[
-0.630817,
-0.902497,
-0.93097
],
[
-0.519003,
-0.324727,
-0.850895
],
[
-0.229019,
-0.409903,
0.180616
],
[
0.914731,
1.310542,
0.458749
],
[
-3.692646,
-3.644293,
4.124862
],
[
-0.232407,
-1.188877,
0.0323
]
] |
[] | null | null | null | null | null | null | 6.747996
| 3.165882
| null |
CO_8604008134560819839531685
|
8604008134560819839531685550145061839804602069326978662752296834544544763254428899068247241861063465938330124041728170697829235457687535443443314345690068
|
7518307913420921929099502663926650087568878767237298824140241073855969220450395400226638229750144093292902561277575488944084804159030194824315533310036969
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.27247,
3.24489,
9.28979
],
[
1.22625,
7.83828,
-0.03678
],
[
4.33211,
4.42202,
2.48033
],
[
5.45696,
6.16177,
0.08353
],
[
0.21407,
-0.0167,
8.3702
],
[
0.04542,
9.24998,
4.91043
],
[
9.05892,
5.45708,
8.13291
],
[
1.22479,
4.12637,
2.73451
],
[
2.81529,
7.99757,
5.21676
],
[
8.29608,
3.36996,
6.5384
],
[
2.9005,
0.41568,
0.22453
],
[
7.56629,
0.90092,
0.76261
],
[
0.49621,
1.79661,
0.85766
],
[
6.92429,
7.38661,
8.51567
],
[
0.9376,
7.17672,
3.1016
],
[
5.56026,
3.71765,
5.51813
],
[
0.91694,
2.33188,
5.48497
],
[
3.85414,
1.2109,
5.19788
],
[
4.662,
6.34043,
7.10118
],
[
4.94917,
1.44882,
2.0808
],
[
3.58319,
6.92809,
6.22201
],
[
9.58162,
2.58438,
6.19515
],
[
0.73612,
7.5794,
1.41665
],
[
6.59848,
0.86168,
2.07639
],
[
8.25681,
6.85356,
7.90434
],
[
6.21096,
4.64783,
-0.26476
],
[
4.38255,
1.36531,
3.54787
],
[
4.65368,
4.23667,
4.16951
],
[
3.54732,
-0.33299,
5.69082
],
[
4.8485,
5.77677,
1.5818
],
[
1.21408,
3.29498,
4.35056
],
[
9.5604,
8.02414,
3.25715
],
[
0.06822,
8.51591,
9.04057
],
[
7.45824,
2.54657,
0.44625
],
[
2.8262,
4.11789,
2.50931
],
[
0.3849,
3.35796,
1.65602
],
[
0.55994,
5.63099,
3.00918
],
[
9.22576,
0.8229,
1.18547
],
[
2.84284,
8.51006,
-0.07971
],
[
1.93022,
1.26245,
1.26246
],
[
6.80527,
9.08375,
9.01072
],
[
4.12477,
6.01777,
8.72911
],
[
5.18711,
4.79794,
6.5241
],
[
9.23004,
9.29027,
6.15989
],
[
4.42038,
0.82103,
0.70178
],
[
0.63965,
5.91924,
8.96748
],
[
4.9631,
3.01034,
1.64575
],
[
8.87478,
5.13353,
-0.45962
],
[
5.07489,
2.08927,
5.78958
],
[
1.40324,
8.54952,
5.62601
],
[
0.08688,
0.97127,
4.84706
],
[
9.25349,
4.6848,
6.72626
],
[
1.9958,
-0.1481,
8.53659
],
[
2.4352,
1.78717,
6.08894
],
[
-0.04493,
1.45099,
9.16649
],
[
7.19765,
3.68785,
5.39001
],
[
2.46953,
7.41895,
3.68545
],
[
5.94092,
7.24342,
7.19111
],
[
6.83887,
7.30259,
-0.09536
],
[
7.39426,
2.86488,
7.75032
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5007"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5800367207713136083511574
|
5800367207713136083511574355920054883922341312100576747612751230790823224821991013204169104227170757434374981306406462091804499131430905459709892636735907
| 2025-04-16T17:15:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.458651
|
[
[
0.945858,
-0.155876,
-3.378552
],
[
3.007445,
-4.305296,
3.037303
],
[
0.820592,
0.902781,
0.608553
],
[
0.981829,
-0.956025,
0.457247
],
[
3.793058,
-0.616568,
4.599235
],
[
-2.085254,
-0.440617,
-3.945072
],
[
0.62769,
-3.062661,
3.441274
],
[
3.31971,
1.722622,
-1.089123
],
[
-0.969589,
0.365446,
0.268091
],
[
-1.43334,
0.115976,
-1.109068
],
[
3.182465,
-0.221445,
-2.040194
],
[
-1.935388,
3.984672,
-0.228256
],
[
-2.747717,
3.978429,
0.206082
],
[
-0.000897,
-3.364692,
0.391909
],
[
2.197439,
-0.662819,
1.260993
],
[
0.058232,
2.796078,
1.153957
],
[
-2.84767,
-1.491763,
0.736336
],
[
3.118203,
-0.238775,
0.527848
],
[
-1.777883,
-0.538726,
-2.031492
],
[
-0.045985,
-2.090624,
1.634301
],
[
1.450081,
-0.790214,
0.929972
],
[
2.103949,
1.168015,
0.293193
],
[
0.013824,
-0.436005,
-0.745373
],
[
-1.257412,
-1.065396,
-0.361901
],
[
-3.860723,
4.339728,
1.227446
],
[
-2.597481,
5.032781,
-0.652652
],
[
-1.339494,
-0.157293,
0.046526
],
[
0.017042,
0.005562,
0.092468
],
[
-0.798734,
-0.075744,
-2.587986
],
[
-1.086638,
-1.517513,
1.346269
],
[
-1.331363,
-0.010473,
0.537809
],
[
-0.644305,
1.822784,
1.915443
],
[
-2.696726,
4.66736,
-3.110892
],
[
2.385948,
-4.948229,
2.601824
],
[
-0.612321,
0.401271,
-1.015025
],
[
-0.713382,
-2.570574,
-1.419603
],
[
-0.09834,
0.487274,
-1.214371
],
[
-1.881775,
-0.967407,
-0.007089
],
[
-1.191542,
1.948023,
0.473394
],
[
1.667328,
-0.958527,
0.448091
],
[
1.347228,
-0.192068,
-0.881868
],
[
0.346402,
0.201533,
-0.516028
],
[
0.696918,
-0.370884,
-0.217526
],
[
-1.217756,
-1.020518,
-4.573257
],
[
-0.803049,
-0.110793,
-0.437341
],
[
-1.200908,
-0.950045,
-0.480118
],
[
-1.2306,
2.843084,
-0.722742
],
[
2.493245,
2.607523,
-0.31769
],
[
-0.870755,
-1.838331,
0.851911
],
[
2.60205,
-0.771299,
1.405602
],
[
-1.38488,
-2.115041,
-0.410816
],
[
0.830155,
-1.757858,
-3.560079
],
[
-0.107511,
0.361645,
1.188986
],
[
4.570921,
0.346654,
0.175879
],
[
0.947807,
-0.979269,
0.465036
],
[
-1.390027,
0.138555,
2.013889
],
[
-1.665439,
0.504595,
0.744462
],
[
0.983728,
1.073131,
2.772
],
[
0.792967,
-1.208093,
-3.223226
],
[
-1.462619,
1.161184,
2.389784
]
] |
[] | null | null | null | null | null | null | 6.223683
| 2.869226
| null |
CO_8769517639908890416903965
|
8769517639908890416903965369747474233649489482294544807254686497496142036669078455855746520061891239234720396052948892628384607759758688077233928768911711
|
9977363606078382787793954624781835677138660381014391255874355224949094625815092536431189328739777983586848573774754214835480763717229381845353585689459703
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.98625,
3.3154,
-0.09964
],
[
0.43063,
7.79765,
1.1488
],
[
3.90612,
3.94205,
2.93761
],
[
4.8739,
5.48834,
0.49726
],
[
-0.12283,
-0.14793,
9.69879
],
[
-0.09723,
9.23568,
6.37431
],
[
8.79512,
5.73749,
-0.46326
],
[
0.91395,
4.20231,
3.985
],
[
2.79672,
8.35424,
6.01075
],
[
7.99382,
3.32064,
7.19089
],
[
2.33689,
9.57202,
1.12333
],
[
7.49585,
0.77612,
1.75724
],
[
0.36924,
1.81827,
2.07028
],
[
6.49893,
7.88002,
-0.19601
],
[
0.55609,
7.40798,
4.13283
],
[
5.56026,
3.71765,
5.51813
],
[
0.46871,
2.24202,
6.25102
],
[
3.483,
1.37281,
5.95248
],
[
4.46904,
6.12413,
7.60935
],
[
4.82695,
1.16286,
2.94611
],
[
3.24037,
7.00683,
6.79366
],
[
9.28944,
2.40832,
6.99179
],
[
0.00097,
8.01197,
2.73241
],
[
6.50361,
1.24119,
3.01988
],
[
7.92547,
6.99715,
-0.46744
],
[
5.5308,
3.74383,
0.35896
],
[
4.31881,
0.95834,
4.5268
],
[
5.22125,
4.08669,
3.96015
],
[
3.80002,
-0.02728,
6.9475
],
[
3.95908,
5.18226,
1.79206
],
[
0.51238,
3.48519,
5.3096
],
[
9.54917,
7.82491,
4.92217
],
[
9.81932,
8.73204,
-0.15947
],
[
6.93752,
1.92505,
0.56882
],
[
2.61544,
4.02067,
3.96138
],
[
0.48176,
3.4558,
2.63224
],
[
0.52795,
5.75164,
4.25721
],
[
9.01589,
1.09616,
2.31477
],
[
2.11477,
7.91017,
1.15095
],
[
1.5051,
0.84932,
2.56133
],
[
6.70473,
9.20465,
0.69091
],
[
3.84796,
5.2985,
8.93898
],
[
5.13663,
5.11097,
6.51693
],
[
9.18836,
-0.32016,
7.98327
],
[
4.02247,
-0.02011,
2.07898
],
[
0.22311,
6.26526,
0.61566
],
[
4.13311,
2.42927,
2.32079
],
[
8.00038,
4.4382,
0.39587
],
[
4.42337,
2.76633,
6.16858
],
[
1.37088,
8.88722,
6.67927
],
[
-0.09979,
0.76657,
5.88154
],
[
8.31805,
4.75371,
7.96118
],
[
1.93356,
0.21456,
0.02541
],
[
1.93155,
1.72213,
6.42214
],
[
9.93307,
1.81582,
0.08669
],
[
7.25484,
3.50045,
5.62473
],
[
2.279,
7.85202,
4.44999
],
[
5.49117,
7.26797,
8.1237
],
[
5.60151,
6.9763,
1.03286
],
[
7.05568,
2.38208,
8.12104
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7182"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5800862187701535095243134
|
5800862187701535095243134831052206311430011745437621303663579366152050456579265328755645584371901053574269259994083350536887990569301006667837447460735725
| 2025-04-16T17:19:33
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.842927
|
[
[
-1.296524,
-0.421645,
-0.804011
],
[
0.289135,
-2.352527,
-3.343544
],
[
-0.063129,
1.450998,
1.910514
],
[
-3.522944,
5.565198,
-0.159572
],
[
-0.306951,
3.469337,
-5.002384
],
[
-0.075656,
2.06636,
-0.870157
],
[
1.82774,
-0.757724,
0.665761
],
[
-0.763416,
1.773379,
-1.228422
],
[
-2.725982,
5.781782,
-1.531521
],
[
7.122693,
3.959568,
-4.696711
],
[
3.471604,
2.194714,
-0.858069
],
[
1.894694,
1.990896,
2.580445
],
[
-0.074024,
-3.773261,
-2.054283
],
[
1.371323,
-1.736344,
1.238964
],
[
-3.280994,
-2.257356,
-0.408927
],
[
-0.347109,
-3.520185,
2.564614
],
[
-2.249103,
-3.166403,
0.68863
],
[
0.86557,
-0.47323,
1.804788
],
[
-0.514993,
-1.167036,
0.409554
],
[
1.527517,
2.189165,
2.858641
],
[
4.219337,
-4.973906,
3.143344
],
[
-1.385179,
1.015626,
1.335269
],
[
-0.493239,
0.762097,
3.009219
],
[
-2.046696,
0.293419,
-0.760786
],
[
-0.142965,
2.780041,
1.365843
],
[
4.62196,
-5.234995,
-1.754769
],
[
0.193316,
-0.839583,
-0.928692
],
[
-0.370399,
1.166752,
-1.800899
],
[
-1.085111,
2.458604,
-0.605497
],
[
-1.325919,
-0.037317,
1.031903
],
[
3.329443,
0.087265,
-2.052378
],
[
-0.106041,
1.175819,
1.182388
],
[
-2.066955,
-3.595812,
3.233269
],
[
0.019325,
-1.563994,
0.185845
],
[
0.346381,
-1.584927,
-0.424295
],
[
0.975614,
2.156149,
2.048011
],
[
0.013345,
2.308329,
0.803206
],
[
-3.634688,
-0.942301,
-1.495488
],
[
1.12083,
-2.825099,
1.855512
],
[
-1.501748,
1.691822,
0.469338
],
[
-0.285623,
-1.334951,
-1.024699
],
[
0.494197,
-0.353564,
2.120192
],
[
-0.157848,
1.238628,
-1.23372
],
[
2.062176,
0.045459,
-1.723345
],
[
-2.200154,
-2.532567,
-1.27268
],
[
-2.891671,
1.583649,
0.673649
],
[
1.449324,
-2.060641,
-1.097402
],
[
0.828274,
-0.770309,
0.351944
],
[
-2.331704,
-2.177683,
-0.728954
],
[
0.482367,
0.921552,
0.996781
],
[
0.891411,
-2.696297,
0.709334
],
[
-0.86805,
-2.444759,
-1.745441
],
[
0.275848,
0.679262,
-2.010988
],
[
2.525389,
0.825655,
-1.221417
],
[
-0.638797,
1.082566,
1.346337
],
[
-1.51378,
0.314207,
-0.099871
],
[
1.075683,
-0.082765,
-0.755453
],
[
-1.279592,
2.510262,
0.671833
],
[
1.34191,
2.170697,
-2.162621
],
[
-3.103568,
-2.031242,
4.598449
]
] |
[] | null | null | null | null | null | null | 9.405851
| 3.204029
| null |
CO_2398672077922777808025836
|
2398672077922777808025836783065277411160135134022115089003406133146409181476285224460567332834883755930330603482655064020721954375982551453426768610965063
|
283387810005861176440900761053415283437473833176590267192252545816708223882718486461485007590627310152512108305514634708898424835021548208215062365352076
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.84576,
3.36782,
-0.16992
],
[
0.475,
7.22893,
1.17806
],
[
3.69955,
3.8548,
2.93359
],
[
4.60802,
5.30198,
0.32202
],
[
0.35427,
9.49578,
-0.49472
],
[
-0.31303,
8.51772,
6.38799
],
[
8.7549,
5.55054,
-0.55229
],
[
0.83988,
3.58211,
4.08781
],
[
2.59466,
7.81303,
5.75614
],
[
7.72724,
3.0928,
7.29296
],
[
2.2148,
9.19112,
1.31457
],
[
7.0793,
0.73082,
1.67792
],
[
0.13062,
1.44905,
2.2283
],
[
6.36347,
7.56443,
-0.16643
],
[
0.46549,
6.69244,
4.11373
],
[
5.56026,
3.71765,
5.51813
],
[
0.301,
1.89263,
6.44637
],
[
3.4778,
1.18889,
5.91334
],
[
4.38724,
5.94821,
7.46632
],
[
4.32474,
1.11368,
2.83567
],
[
3.44057,
6.80626,
6.43977
],
[
9.28704,
2.36922,
7.20943
],
[
-0.08117,
6.79368,
2.54406
],
[
6.05148,
0.97414,
2.96783
],
[
7.75703,
6.69708,
-0.1652
],
[
5.31769,
4.06449,
-0.11666
],
[
3.55403,
1.27845,
4.31848
],
[
5.00751,
3.74909,
4.02357
],
[
3.59721,
9.17143,
5.72177
],
[
3.88071,
4.91089,
1.71524
],
[
-0.18511,
2.8493,
5.22834
],
[
9.34379,
7.32366,
4.744
],
[
9.74911,
8.44453,
0.12235
],
[
6.84057,
2.07808,
0.76185
],
[
2.42926,
4.18032,
3.99177
],
[
0.58615,
2.89676,
2.56315
],
[
0.16818,
5.03348,
4.16331
],
[
8.72371,
0.96657,
2.50747
],
[
2.01786,
7.65245,
1.13831
],
[
1.3062,
0.25744,
2.78382
],
[
6.67008,
9.10701,
0.42112
],
[
3.48056,
5.31831,
8.68712
],
[
5.12991,
4.72813,
6.69735
],
[
9.0502,
8.52355,
7.64273
],
[
3.83736,
9.57527,
1.59435
],
[
0.4233,
5.83132,
0.17385
],
[
3.52819,
2.45049,
2.21129
],
[
7.99125,
4.36587,
0.31325
],
[
4.74807,
2.36121,
6.29799
],
[
1.22025,
8.00409,
6.62464
],
[
9.57789,
0.29384,
5.87515
],
[
8.21576,
4.68706,
7.81975
],
[
1.96485,
9.54757,
-0.25082
],
[
1.87411,
1.48513,
6.66489
],
[
0.04371,
1.22311,
0.54897
],
[
7.18726,
3.35821,
5.74346
],
[
1.92827,
7.30935,
4.34281
],
[
5.71278,
6.61336,
8.15264
],
[
5.38781,
6.61719,
0.92343
],
[
6.70881,
2.38316,
8.13348
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2860"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5800202101631160179606086
|
5800202101631160179606086096894753329365970407363666965577447591438289516053292337951917259338333873135296399188868341324399077461018303453647878959746221
| 2025-04-16T16:51:12
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.757863
|
[
[
2.207601,
-1.534956,
-1.553542
],
[
2.402928,
-1.087168,
0.27106
],
[
0.622789,
2.303109,
-2.432245
],
[
0.128345,
2.939394,
-0.516429
],
[
1.17802,
-0.237594,
-1.859323
],
[
-1.31941,
-4.723089,
-4.001949
],
[
0.429663,
-2.630746,
-1.570479
],
[
-1.649095,
4.710293,
1.657622
],
[
4.469182,
-1.664348,
-1.154398
],
[
-1.156211,
1.370733,
0.489106
],
[
0.895432,
-2.405113,
2.004953
],
[
1.68436,
0.059336,
-0.800218
],
[
-3.425915,
-5.534939,
-4.808018
],
[
0.147823,
2.271797,
-0.172213
],
[
-2.537968,
2.80128,
-0.737934
],
[
-3.255222,
-0.482664,
2.824843
],
[
0.357944,
-1.806171,
1.492153
],
[
3.726292,
0.111366,
1.993907
],
[
1.440073,
-0.466935,
0.817568
],
[
-1.726511,
-0.867444,
3.199752
],
[
-1.978467,
4.293133,
-2.140857
],
[
0.095935,
0.764914,
0.452713
],
[
-0.633667,
-0.585585,
0.094392
],
[
0.469085,
0.204781,
0.923126
],
[
-1.852078,
2.989282,
0.595576
],
[
-2.401317,
-0.366626,
0.776726
],
[
0.484844,
0.861421,
-5.257571
],
[
0.591868,
1.219432,
-0.417287
],
[
-0.58514,
-3.377213,
2.149861
],
[
2.034584,
-1.796624,
-0.166916
],
[
-0.909581,
2.888613,
-3.45907
],
[
-0.435925,
2.455355,
1.230677
],
[
-0.941744,
-2.533321,
1.486099
],
[
-0.058077,
1.194161,
0.110151
],
[
-1.313965,
-0.092796,
-0.563911
],
[
2.667408,
3.292989,
2.116709
],
[
0.334188,
-8.094238,
-1.104046
],
[
-0.67582,
0.64069,
-1.409022
],
[
-2.441094,
2.392187,
-2.123629
],
[
1.871637,
0.016457,
-0.443336
],
[
1.429587,
-2.0122,
1.72549
],
[
1.52979,
-1.296159,
1.410804
],
[
1.418589,
-2.034728,
-1.288947
],
[
-1.537082,
1.199094,
4.858217
],
[
-1.441555,
-0.760719,
-2.377028
],
[
1.912688,
-0.187605,
1.032148
],
[
-0.31911,
1.487575,
-1.199657
],
[
0.835939,
-1.120528,
1.68905
],
[
-0.298643,
-0.571601,
0.013744
],
[
-0.13839,
0.701201,
2.576527
],
[
-1.084544,
0.419309,
-1.300497
],
[
1.356875,
-1.269548,
-2.433733
],
[
-0.981944,
0.809764,
1.011671
],
[
-2.470534,
2.102476,
1.962077
],
[
0.326678,
2.122156,
1.928105
],
[
1.208301,
0.634881,
0.150842
],
[
2.786189,
1.07572,
-0.767912
],
[
-1.253317,
-0.709755,
0.232201
],
[
-1.670587,
-1.066464,
0.073966
],
[
-0.591877,
0.977594,
2.709671
]
] |
[] | null | null | null | null | null | null | 8.176019
| 3.046884
| null |
CO_6320053443605303645883836
|
6320053443605303645883836095742295320174224536177669746809540750786293040144660325437168476520381912386267506984743037923453856780613200784718885233627561
|
7842829525838353862346186771018187097911769783517265278180684176158134134783856913974606344086986924265135484099393709900834693926035423738087304111226839
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.66492,
3.25671,
-0.24315
],
[
0.04745,
7.7752,
1.21852
],
[
3.70644,
3.76047,
3.03821
],
[
4.25148,
5.24043,
0.34152
],
[
9.56548,
-0.23877,
9.32155
],
[
0.06435,
9.10384,
6.40328
],
[
8.3461,
5.67994,
-0.28118
],
[
0.75626,
3.80078,
3.97172
],
[
2.60216,
8.16824,
5.99954
],
[
7.88381,
3.13532,
7.26907
],
[
1.89949,
9.66232,
0.93944
],
[
6.74513,
0.61237,
1.62202
],
[
9.64522,
1.65632,
2.02304
],
[
6.0915,
7.51121,
-0.10621
],
[
0.45583,
7.13998,
4.23511
],
[
5.56026,
3.71765,
5.51813
],
[
0.63631,
2.07283,
6.53672
],
[
3.43993,
1.29039,
5.83316
],
[
4.15399,
5.87163,
7.59451
],
[
4.26574,
1.00001,
2.88574
],
[
3.21869,
6.70363,
6.67888
],
[
9.38269,
2.41826,
7.15428
],
[
9.79952,
7.75375,
2.46545
],
[
5.78968,
0.56155,
2.92135
],
[
7.51935,
6.84659,
0.31622
],
[
5.42343,
4.27083,
-0.35896
],
[
3.36016,
0.97867,
4.32352
],
[
5.0148,
3.90103,
3.98876
],
[
3.6995,
-0.27319,
6.21
],
[
3.31568,
4.92636,
1.734
],
[
0.57836,
3.12196,
5.43115
],
[
9.56848,
7.61685,
5.11242
],
[
9.49276,
8.89101,
-0.16124
],
[
6.48269,
1.90559,
0.64882
],
[
2.38228,
3.768,
3.9211
],
[
9.53832,
3.0967,
2.57572
],
[
0.34947,
5.61779,
4.13748
],
[
8.26858,
0.75542,
2.44693
],
[
1.76736,
7.9691,
1.35314
],
[
0.92793,
0.79347,
2.55294
],
[
6.09151,
9.24474,
-0.00831
],
[
3.10446,
5.30599,
8.79874
],
[
4.90141,
4.92793,
6.51273
],
[
9.05336,
9.25397,
7.17068
],
[
3.50316,
-0.05158,
2.02662
],
[
9.78598,
6.30874,
-0.01867
],
[
4.01125,
2.41349,
2.22523
],
[
7.77617,
4.29653,
0.35283
],
[
4.6847,
2.38206,
6.01438
],
[
1.46287,
8.62563,
6.93768
],
[
0.29474,
0.59164,
6.00202
],
[
7.73217,
4.66945,
8.08455
],
[
1.28268,
-0.26775,
9.81672
],
[
2.25818,
1.75905,
6.75577
],
[
9.36728,
1.56903,
0.17874
],
[
7.11138,
3.34312,
5.78063
],
[
1.90566,
7.56353,
4.66491
],
[
5.4409,
6.76656,
8.21534
],
[
5.12215,
6.63695,
0.84065
],
[
6.85064,
2.14551,
8.0692
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3485"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5802598746695628943207807
|
5802598746695628943207807018046914148028427649519098638073525557394526868557942214007069551986899978505024742651105482738433948778555856205721399465058661
| 2025-04-16T16:57:33
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.947303
|
[
[
-1.187941,
-0.230614,
-2.654535
],
[
-3.756091,
0.086244,
2.18873
],
[
0.891349,
-1.930658,
-0.807121
],
[
0.437553,
2.001158,
-1.620264
],
[
2.453536,
-1.091489,
4.837016
],
[
1.596291,
0.456136,
-2.56369
],
[
-3.68615,
2.983536,
-4.26207
],
[
2.582326,
-0.035645,
4.916778
],
[
0.006149,
-3.024323,
1.518024
],
[
1.93412,
1.992271,
3.418131
],
[
1.245346,
4.951083,
1.169053
],
[
-2.368723,
-0.388168,
-0.125985
],
[
0.61159,
-3.89261,
1.124069
],
[
-0.892442,
-1.015531,
-2.340484
],
[
0.609386,
-2.251875,
2.473232
],
[
-2.054771,
-2.293557,
-2.461937
],
[
0.045333,
-3.006041,
-2.059619
],
[
-1.429433,
2.335882,
3.611815
],
[
-1.520195,
6.508902,
5.499183
],
[
3.413857,
2.034748,
-1.345687
],
[
1.668358,
-0.173131,
0.11916
],
[
-1.74108,
1.308452,
2.458458
],
[
0.333754,
1.827052,
-3.56215
],
[
-0.386678,
1.774806,
-3.449498
],
[
-0.274874,
-2.248909,
0.340498
],
[
0.351524,
-0.436839,
0.409332
],
[
-1.077722,
-2.039225,
-0.407952
],
[
0.837357,
-0.412993,
0.566234
],
[
-0.220212,
0.481407,
-0.562213
],
[
-1.409523,
-1.541168,
3.385032
],
[
1.277568,
2.058742,
-1.452453
],
[
1.192806,
-0.628846,
-0.671057
],
[
0.914023,
-0.266805,
-2.153056
],
[
1.404903,
-1.421345,
1.269989
],
[
-1.860559,
0.255115,
-1.512129
],
[
0.527693,
1.761357,
-2.070306
],
[
-0.78721,
0.364242,
1.250145
],
[
-2.872113,
-1.214046,
1.725548
],
[
1.713566,
-3.032252,
0.561329
],
[
0.291327,
1.297758,
-3.111898
],
[
-1.250075,
1.771501,
1.888549
],
[
1.183903,
-0.851444,
-1.003401
],
[
1.646623,
-3.758983,
-2.677766
],
[
-2.148976,
-0.137924,
0.484084
],
[
-1.292119,
-1.163627,
-1.9256
],
[
2.728897,
-0.645872,
-0.439064
],
[
0.258416,
1.346883,
0.551158
],
[
-0.15695,
-1.672333,
1.700946
],
[
2.265056,
2.29523,
0.829827
],
[
-0.632793,
0.205591,
-1.07703
],
[
1.470733,
-0.25774,
0.072109
],
[
-0.770448,
-1.164012,
-0.11621
],
[
-0.758118,
0.448578,
1.189153
],
[
-2.948731,
0.009817,
0.513199
],
[
0.213861,
1.225065,
-2.810258
],
[
1.727614,
0.337153,
0.119422
],
[
-1.602278,
0.985374,
-0.564786
],
[
-0.49142,
-1.709381,
-0.100494
],
[
0.895745,
-0.19991,
-0.601026
],
[
0.839841,
1.021611,
0.31794
]
] |
[] | null | null | null | null | null | null | 8.655508
| 2.960144
| null |
CO_5404647749249473223480337
|
5404647749249473223480337739806954825867086394075238249040534658981696631541139760918049324215323526319490834260927777852508601123267766474987348844781958
|
11995521365043555698638289584704132618640757749427581365560383496777520854179931943578266311606506207029437608614214535885844825248842545027835748784423312
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.09742,
2.66277,
9.45486
],
[
1.32218,
7.41325,
0.45091
],
[
4.32499,
4.03959,
2.73653
],
[
5.30808,
5.4794,
0.10548
],
[
0.02166,
9.06677,
8.35747
],
[
0.19876,
8.71302,
5.54867
],
[
9.11956,
4.67696,
9.18848
],
[
1.23942,
3.72623,
2.84875
],
[
3.1083,
8.02196,
5.3993
],
[
8.2837,
2.88561,
6.59035
],
[
2.63584,
9.49084,
0.03509
],
[
7.77523,
0.71426,
1.29986
],
[
0.57626,
1.52272,
1.27161
],
[
7.20723,
7.57789,
-0.43805
],
[
1.11401,
6.86641,
3.46342
],
[
5.56026,
3.71765,
5.51813
],
[
0.85625,
1.83695,
5.35479
],
[
4.00484,
0.81293,
5.06471
],
[
4.64541,
5.97812,
7.34139
],
[
4.95129,
0.86621,
2.32411
],
[
3.50342,
6.84608,
6.52036
],
[
9.71438,
2.42829,
5.87805
],
[
1.13789,
7.60112,
2.11825
],
[
6.63305,
0.33087,
2.67569
],
[
8.16563,
6.14807,
9.18911
],
[
5.86527,
3.76446,
9.35316
],
[
4.10278,
0.50611,
3.56649
],
[
5.18208,
4.50277,
4.07696
],
[
4.25591,
9.17288,
5.32945
],
[
4.48159,
5.00297,
1.3545
],
[
0.54446,
2.61865,
3.96593
],
[
-0.08371,
7.44824,
4.52596
],
[
0.28315,
8.50817,
-0.22339
],
[
6.94516,
1.92623,
0.35082
],
[
2.87375,
3.81788,
3.42672
],
[
1.26334,
2.91345,
1.49996
],
[
0.83049,
5.28267,
2.90672
],
[
9.19486,
1.48174,
1.68811
],
[
2.70823,
7.93811,
-0.0865
],
[
1.68367,
0.34063,
1.89064
],
[
7.84242,
9.07109,
-0.18009
],
[
3.90511,
5.53152,
8.84196
],
[
5.12862,
4.66825,
6.75412
],
[
9.50753,
8.49833,
6.60018
],
[
4.23342,
0.24206,
1.04754
],
[
0.76618,
5.90332,
0.32788
],
[
4.8118,
2.503,
2.16781
],
[
8.75984,
4.07649,
0.06067
],
[
4.78948,
2.16178,
5.44406
],
[
1.77618,
8.67247,
6.02464
],
[
-0.05921,
0.34828,
5.32615
],
[
9.09541,
4.22721,
7.56906
],
[
1.7837,
-0.3905,
8.9488
],
[
2.50466,
1.46126,
5.4304
],
[
9.49721,
0.43746,
9.43129
],
[
7.11262,
3.31121,
5.54039
],
[
2.68927,
6.98653,
4.15155
],
[
5.8862,
7.10844,
7.99789
],
[
6.16497,
6.83328,
0.64544
],
[
7.42221,
2.08995,
7.82774
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1244"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5803015681538612204080204
|
5803015681538612204080204453640044756453532269559492479533356340291537282010838248691074517262826003059643346403528973161472892753486826186151852770234617
| 2025-04-16T20:35:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.109884
|
[
[
1.896558,
-1.388487,
2.221508
],
[
0.694814,
0.202238,
3.053904
],
[
0.467597,
-2.209225,
1.428867
],
[
-0.377081,
-3.262245,
-1.17397
],
[
-0.017896,
-2.712332,
0.139355
],
[
-1.784127,
0.044847,
4.306569
],
[
1.291638,
6.896747,
-1.791253
],
[
0.066414,
-2.456366,
2.311929
],
[
-3.107118,
0.401763,
-0.500017
],
[
0.919619,
3.058774,
-2.959391
],
[
-2.853805,
2.35991,
0.660107
],
[
-3.103482,
2.982503,
3.989434
],
[
2.763171,
-2.667537,
0.701188
],
[
-2.021607,
-6.291498,
-1.877892
],
[
-0.846291,
3.589739,
-0.146618
],
[
-1.009256,
-0.085845,
0.591208
],
[
1.756909,
-2.386379,
-2.252652
],
[
-2.450038,
2.620321,
1.92504
],
[
0.160015,
0.307143,
-0.028856
],
[
-0.48483,
-3.673257,
-0.346425
],
[
0.013822,
-0.793092,
0.128566
],
[
-0.258555,
0.431115,
-0.520474
],
[
0.976783,
-0.971136,
1.217395
],
[
0.054941,
0.189892,
-1.786772
],
[
0.24018,
0.12176,
-1.558968
],
[
-2.142143,
1.852074,
-0.205496
],
[
1.470835,
1.040042,
1.398923
],
[
0.660915,
0.354749,
0.138604
],
[
2.748062,
1.153318,
-1.664716
],
[
-1.042012,
1.35293,
-1.540861
],
[
0.139997,
2.57881,
-0.30805
],
[
-0.608312,
0.942178,
-1.555305
],
[
-0.93423,
2.941426,
-2.17825
],
[
-1.686424,
1.034158,
0.417751
],
[
0.896965,
0.252708,
-0.770431
],
[
0.231757,
1.212976,
-0.882469
],
[
-0.289713,
-3.693114,
-0.403689
],
[
0.060183,
-0.023746,
0.021268
],
[
-0.48854,
-0.266946,
-1.232335
],
[
2.596101,
-0.184073,
-0.150031
],
[
-0.938652,
-2.29424,
-0.558056
],
[
2.069114,
-1.028648,
-0.147171
],
[
-0.650266,
1.794383,
1.58195
],
[
0.067646,
-0.862961,
-0.946944
],
[
2.528319,
1.402455,
0.143692
],
[
-0.445286,
-3.289266,
-0.31334
],
[
-0.552532,
2.244928,
-0.072071
],
[
-2.468055,
-4.446339,
1.386251
],
[
-0.716798,
-4.10818,
-0.592758
],
[
1.232612,
-2.497843,
-0.720417
],
[
-0.346631,
2.074329,
-0.981988
],
[
-0.310301,
-1.92152,
1.781777
],
[
1.504431,
-0.413847,
0.58981
],
[
-0.962267,
0.799398,
-1.919143
],
[
-0.169365,
2.058271,
0.426047
],
[
0.133237,
-0.473638,
-1.111314
],
[
1.596675,
0.609983,
1.081567
],
[
1.365246,
0.851324,
1.358656
],
[
3.222071,
5.171741,
0.281891
],
[
-0.753987,
-0.524331,
-0.091965
]
] |
[] | null | null | null | null | null | null | 7.241687
| 2.787298
| null |
CO_3988166453503620672305793
|
3988166453503620672305793233601194444325416650434401122952035195324215331674370720045266134604018205549861664355085478126580854138460929056499049184839660
|
8314442725156205366164852611774292679044793426846777063442420669357851392964982420362956976406900932002445633541096995904379393883728284136089300819577302
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.87344,
3.457,
-0.3288
],
[
0.17161,
7.62117,
0.90284
],
[
3.78711,
4.08294,
2.90003
],
[
4.52772,
5.6917,
0.30583
],
[
9.56129,
-0.35385,
9.05348
],
[
0.04703,
8.91182,
5.93678
],
[
8.66696,
5.4954,
-0.58569
],
[
0.68737,
3.99223,
3.69906
],
[
2.69551,
8.06329,
5.81447
],
[
8.00636,
3.08386,
7.25832
],
[
1.87725,
9.58075,
0.76042
],
[
7.04846,
0.77182,
1.40597
],
[
9.47463,
1.72702,
1.50117
],
[
6.45721,
7.86884,
-0.15156
],
[
0.3695,
7.03573,
3.91974
],
[
5.56026,
3.71765,
5.51813
],
[
0.60782,
2.0297,
6.38537
],
[
3.63033,
1.08391,
5.72198
],
[
4.25643,
5.91472,
7.53444
],
[
4.26421,
1.13898,
2.7332
],
[
3.3901,
6.80289,
6.47311
],
[
9.51024,
2.39152,
7.17437
],
[
9.62489,
7.56787,
2.12782
],
[
5.83965,
0.63042,
2.70802
],
[
7.63345,
6.7211,
0.15245
],
[
5.6775,
4.43362,
-0.12303
],
[
3.36308,
0.77974,
4.10181
],
[
4.97422,
4.17843,
4.04382
],
[
3.61731,
9.37705,
5.92255
],
[
4.01014,
5.07905,
1.72338
],
[
0.4599,
2.84228,
4.96882
],
[
9.59593,
7.38649,
4.99363
],
[
9.53112,
8.52111,
-0.50757
],
[
6.82064,
2.06849,
0.49156
],
[
2.30229,
4.09291,
3.58764
],
[
-0.09339,
3.19307,
2.52892
],
[
0.16769,
5.50291,
3.92661
],
[
8.25921,
1.11991,
2.38942
],
[
1.75512,
8.02571,
1.20783
],
[
0.6155,
0.63853,
2.14688
],
[
6.97666,
9.3727,
-0.15098
],
[
3.1977,
5.47071,
8.83839
],
[
5.06037,
4.80596,
6.60631
],
[
9.15792,
-0.47924,
7.51245
],
[
3.40653,
0.13333,
1.71927
],
[
0.13161,
6.25939,
0.1139
],
[
4.08616,
2.59887,
2.20751
],
[
8.34075,
4.25034,
0.21385
],
[
4.54984,
2.52188,
5.97669
],
[
1.46467,
8.7974,
6.69516
],
[
0.11032,
0.51452,
5.72547
],
[
8.23505,
4.75529,
7.66332
],
[
1.14589,
-0.15543,
9.6985
],
[
2.24732,
1.67605,
6.79278
],
[
9.13454,
1.34762,
-0.08891
],
[
7.12796,
3.38312,
5.86036
],
[
1.8883,
7.55561,
4.3113
],
[
5.32961,
6.94167,
8.22595
],
[
5.19033,
6.9908,
0.78291
],
[
6.93615,
2.34119,
8.15061
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4050"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5806643160770872736095059
|
5806643160770872736095059262940056210649878673024285691226050817107031348401969348462885064695844274941864053452671395433929470949030327809661274448388418
| 2025-04-16T18:14:48
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.604381
|
[
[
0.213443,
1.281137,
0.053103
],
[
-3.583181,
1.208642,
-0.308482
],
[
-0.076473,
1.685837,
3.638408
],
[
0.460356,
3.655178,
-1.35769
],
[
4.860191,
-2.920858,
4.361123
],
[
-1.59572,
2.275206,
-1.468752
],
[
4.895785,
-0.333355,
1.556758
],
[
1.755151,
0.785353,
0.639032
],
[
-1.485643,
-0.442417,
-0.771941
],
[
2.272492,
-2.463342,
-0.354376
],
[
0.314042,
1.236991,
-3.525268
],
[
-0.644807,
-3.513071,
0.124955
],
[
-0.353733,
3.907777,
0.959827
],
[
1.415156,
-0.263805,
-1.48244
],
[
-0.312495,
1.483644,
1.579052
],
[
-0.279058,
-1.851949,
-6.17251
],
[
-1.835391,
-2.605757,
-2.629602
],
[
0.236921,
-0.369994,
2.242146
],
[
2.857045,
2.098561,
5.288926
],
[
4.189441,
-4.129908,
0.670938
],
[
-2.330626,
-0.193109,
-0.645995
],
[
-0.607102,
2.544478,
0.226817
],
[
0.783783,
0.549247,
-2.843887
],
[
-3.375043,
1.121003,
1.108045
],
[
-2.085695,
0.466322,
0.76094
],
[
0.005771,
0.6495,
0.294949
],
[
-0.107826,
1.314445,
-2.857154
],
[
0.875464,
-0.450937,
0.239925
],
[
-0.55587,
0.551662,
1.013534
],
[
2.54203,
3.307319,
-2.978473
],
[
-0.844108,
-1.782894,
3.874032
],
[
-0.998019,
-1.274899,
-1.181376
],
[
2.194929,
1.928204,
1.097479
],
[
-0.297654,
-0.935353,
0.788111
],
[
-3.024264,
0.744954,
0.920113
],
[
-0.142676,
-2.800874,
-1.872457
],
[
2.457039,
-0.821799,
-0.040309
],
[
0.425397,
-1.145707,
1.488984
],
[
0.785111,
1.913879,
0.243999
],
[
1.268589,
-0.97565,
-0.672565
],
[
0.131732,
0.829387,
-2.095195
],
[
-1.825914,
0.178539,
-3.512606
],
[
0.594931,
-1.281498,
1.095523
],
[
-3.369635,
-0.596007,
-2.21188
],
[
-1.351655,
-0.853538,
1.538155
],
[
-1.663566,
-1.785757,
-0.394765
],
[
0.703913,
-0.476789,
-1.811136
],
[
-2.150653,
-1.017332,
-0.320735
],
[
-0.540447,
-0.012705,
0.898085
],
[
5.152022,
-1.223982,
0.826049
],
[
-0.716684,
1.219701,
-0.594424
],
[
-0.93242,
-1.466367,
-2.133469
],
[
-2.29317,
-0.440752,
4.496826
],
[
2.809193,
1.949095,
-0.328867
],
[
-0.755087,
0.499251,
-2.260366
],
[
-0.84636,
1.180807,
0.685794
],
[
-0.484629,
-0.28172,
1.194474
],
[
-1.440132,
-0.398969,
1.599265
],
[
-1.462695,
-3.42707,
2.691166
],
[
0.174486,
1.983568,
-1.390235
]
] |
[] | null | null | null | null | null | null | 7.153479
| 3.038933
| null |
CO_6831164210657760101581285
|
6831164210657760101581285049096132194159044753456228581711120809380140328497700741875406515960337274046071883997479181898954346666866845609522601780366987
|
5118251206071467027325992787605132760794686694745708234357740293224117087327118771277449665201130136487702584545142830043611561702273754092938646202784926
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.23654,
3.05406,
9.19417
],
[
1.3163,
7.57979,
0.20553
],
[
4.14205,
4.17943,
2.53862
],
[
5.24296,
5.45029,
0.09609
],
[
0.48857,
-0.26255,
8.58116
],
[
0.33433,
8.79038,
5.21759
],
[
8.69573,
5.45911,
8.56125
],
[
0.96101,
3.95508,
2.75853
],
[
3.20221,
8.02492,
4.88168
],
[
8.25945,
3.37432,
6.5017
],
[
2.92901,
9.67902,
-0.07583
],
[
7.71682,
1.13366,
1.08387
],
[
0.62768,
1.5561,
1.16064
],
[
6.55349,
7.47896,
9.10983
],
[
0.94163,
6.7977,
3.17897
],
[
5.56026,
3.71765,
5.51813
],
[
0.66807,
1.93115,
5.24187
],
[
3.73849,
1.12067,
4.86306
],
[
4.64718,
6.22335,
7.05057
],
[
4.83075,
1.51431,
1.9555
],
[
4.13635,
7.11843,
5.85471
],
[
9.59631,
2.28416,
6.02701
],
[
0.69394,
7.59811,
1.81527
],
[
6.59615,
1.347,
2.17796
],
[
8.06541,
6.88188,
8.59247
],
[
6.11015,
4.13882,
-0.35588
],
[
4.12594,
0.998,
3.33075
],
[
4.93143,
4.34533,
3.97005
],
[
4.14253,
9.29889,
4.54956
],
[
4.11156,
5.22258,
1.33873
],
[
0.60909,
2.82127,
3.80374
],
[
0.03092,
7.43601,
4.44165
],
[
0.09412,
8.10176,
8.98974
],
[
7.68897,
2.18134,
-0.09292
],
[
2.6337,
3.9636,
2.91057
],
[
0.70142,
3.31458,
1.3527
],
[
0.11299,
5.36278,
3.03046
],
[
9.25263,
1.17421,
1.5124
],
[
2.87558,
8.00513,
0.17095
],
[
1.94729,
0.71264,
1.56065
],
[
7.27679,
9.27209,
0.21947
],
[
4.2175,
5.52669,
8.63132
],
[
5.39248,
5.03721,
6.32605
],
[
-0.13314,
9.34262,
6.65772
],
[
4.4964,
0.64926,
0.56957
],
[
0.42216,
5.73404,
9.36856
],
[
4.61681,
2.99642,
1.66321
],
[
8.74383,
4.79366,
-0.31285
],
[
4.76561,
2.27129,
5.52261
],
[
1.82268,
8.58948,
5.54025
],
[
0.12969,
0.33335,
4.84503
],
[
8.84369,
4.80753,
7.09713
],
[
2.30498,
-0.27927,
8.50135
],
[
2.17558,
1.32249,
5.47001
],
[
0.07801,
0.9765,
9.50734
],
[
7.18627,
3.3338,
5.26785
],
[
2.5923,
7.12953,
3.52573
],
[
5.88013,
7.37694,
7.54083
],
[
6.27132,
6.94082,
0.12587
],
[
7.51324,
2.48099,
7.69036
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2652"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5812570474818147601580344
|
5812570474818147601580344679659922609285039547361163595797971981738257938021601186413973482831593984079336377534664057006139910290180383529709965236544072
| 2025-04-16T21:12:08
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.669671
|
[
[
3.833402,
-0.445377,
-1.748218
],
[
-0.822548,
2.812438,
1.038429
],
[
-1.40003,
1.101599,
-0.431277
],
[
-0.166612,
-0.866001,
-1.167812
],
[
-1.336778,
1.147854,
0.544962
],
[
1.470385,
0.961612,
-3.500043
],
[
1.235838,
1.945171,
4.890323
],
[
3.988234,
-1.449536,
0.326238
],
[
1.093043,
0.079398,
-2.233901
],
[
0.97448,
1.945145,
0.526504
],
[
0.753283,
-0.81428,
5.159646
],
[
0.942076,
-3.711163,
0.913009
],
[
1.61702,
2.844157,
1.131292
],
[
2.053157,
-1.573288,
0.321538
],
[
1.897819,
-0.392246,
2.210364
],
[
0.959029,
-6.213443,
-2.715961
],
[
-4.088438,
-0.00518,
-1.704329
],
[
0.111833,
-0.092368,
0.352824
],
[
3.504116,
0.555391,
1.974211
],
[
-1.599161,
3.382869,
-0.749203
],
[
1.034433,
-1.530353,
1.086677
],
[
0.784186,
-0.412883,
-1.327156
],
[
-0.679431,
0.682518,
-1.367479
],
[
0.127698,
1.173433,
-0.78038
],
[
0.352687,
-0.779984,
-0.497018
],
[
-3.106676,
3.132538,
0.078565
],
[
0.62015,
-0.061817,
-1.523269
],
[
-0.073351,
-1.109838,
-1.953406
],
[
-0.335129,
-0.205302,
0.198018
],
[
2.030602,
-0.147429,
0.538448
],
[
-0.459283,
-1.962241,
4.388129
],
[
-0.215282,
-0.281332,
-1.44208
],
[
-2.007501,
-0.731552,
-0.360967
],
[
0.036379,
-2.965148,
2.32061
],
[
-2.288181,
-0.437334,
-0.853443
],
[
-0.694678,
-0.184016,
-2.609915
],
[
-1.212602,
2.437643,
0.358575
],
[
-3.343438,
0.023442,
-0.730388
],
[
2.885842,
-1.053295,
-0.456454
],
[
0.413525,
-1.359741,
-0.377505
],
[
0.188779,
5.281217,
2.313237
],
[
-0.311048,
-0.415214,
0.017905
],
[
-2.20097,
4.771937,
4.134886
],
[
-2.617407,
0.93498,
4.017229
],
[
-1.302869,
-0.626388,
-3.037582
],
[
-1.540997,
-1.101563,
-1.891463
],
[
2.183187,
-0.918084,
1.415384
],
[
-1.525388,
-0.790301,
-0.915574
],
[
-1.638285,
-0.19592,
0.629959
],
[
-0.080293,
-1.7851,
-2.044525
],
[
0.174594,
0.546839,
0.796732
],
[
0.10979,
-2.28322,
-3.422464
],
[
1.099368,
-0.568608,
-1.213
],
[
3.352421,
0.646454,
0.233348
],
[
-0.001574,
-1.108842,
-1.547219
],
[
-0.979648,
0.989504,
0.792486
],
[
-0.417059,
1.826493,
0.887901
],
[
-2.82762,
-2.048893,
-2.032123
],
[
-1.140653,
-0.476177,
0.689138
],
[
0.556978,
1.901769,
0.322727
]
] |
[] | null | null | null | null | null | null | 6.84858
| 2.862978
| null |
CO_1129981921047253518246688
|
11299819210472535182466888232874376298147962324842625342826188816120674410080485741511905698582354705959814180670122555651033805125109762223857660203144124
|
11241766395428433337015411174885992661313994037838743210124656519548984226471639456155106205317037946010787718725102384451819510096731994720753580346633147
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.07553,
2.97434,
-0.21636
],
[
0.83346,
7.04671,
0.73701
],
[
3.97918,
3.67222,
2.93805
],
[
4.86791,
5.12964,
0.38186
],
[
-0.18772,
9.05134,
8.91119
],
[
0.01558,
8.54672,
6.15782
],
[
8.45851,
4.57538,
9.0451
],
[
0.8296,
3.62002,
3.5998
],
[
2.64968,
7.99173,
6.00598
],
[
7.77114,
2.4747,
6.98338
],
[
2.4115,
9.53336,
0.43131
],
[
7.33054,
0.44002,
1.66339
],
[
0.0488,
1.09198,
1.9307
],
[
6.64216,
7.35668,
-0.36444
],
[
0.59141,
6.69164,
3.92535
],
[
5.56026,
3.71765,
5.51813
],
[
0.55519,
1.64422,
6.08658
],
[
3.60582,
1.03488,
5.88078
],
[
4.4661,
5.87823,
7.43193
],
[
4.65124,
0.5264,
3.00309
],
[
3.37973,
6.71882,
6.62946
],
[
9.35862,
1.98482,
6.91
],
[
0.59358,
7.10451,
2.39031
],
[
6.25627,
0.19345,
2.9785
],
[
8.0515,
6.51244,
-0.53385
],
[
5.74738,
3.69323,
0.10775
],
[
3.74447,
0.49155,
4.36228
],
[
5.04953,
4.34026,
4.11612
],
[
3.74376,
9.27328,
6.00336
],
[
3.71632,
4.70015,
1.51392
],
[
0.42232,
2.68514,
4.80311
],
[
9.69383,
7.14872,
4.90128
],
[
0.0754,
8.33526,
-0.0354
],
[
7.03169,
1.76247,
0.78284
],
[
2.5993,
3.81425,
3.79547
],
[
0.28181,
2.66277,
2.47709
],
[
0.33976,
5.07388,
3.8247
],
[
8.9026,
0.34495,
2.44541
],
[
2.1837,
7.90281,
0.53253
],
[
1.55651,
0.54951,
2.15066
],
[
7.17451,
8.66497,
0.28334
],
[
3.91792,
5.05201,
8.75264
],
[
5.53805,
4.79805,
6.56909
],
[
9.17332,
8.62772,
7.05834
],
[
3.88936,
9.46696,
1.31904
],
[
0.46314,
5.61522,
0.16022
],
[
4.12628,
2.16554,
2.33347
],
[
8.44777,
3.91712,
0.19597
],
[
4.71814,
2.28052,
5.91225
],
[
1.48492,
8.60127,
6.96403
],
[
0.04748,
0.06936,
5.65298
],
[
7.94733,
4.09493,
7.67165
],
[
1.41695,
-0.06098,
9.61448
],
[
2.05937,
1.41716,
6.46521
],
[
9.52903,
1.02157,
0.01788
],
[
7.09413,
2.84115,
5.51453
],
[
2.12336,
7.0963,
4.57228
],
[
5.61359,
7.09889,
8.12166
],
[
5.85494,
6.39333,
0.70123
],
[
6.8551,
1.65885,
8.13561
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7809"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5812998111648853485003138
|
5812998111648853485003138768267372313150817897868947836726806366670552041031210832887185467339694172445293365006136038946618036509381237255137826978955877
| 2025-04-17T18:48:22
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.773261
|
[
[
1.392035,
2.296331,
0.545252
],
[
0.222573,
-0.783018,
0.826517
],
[
3.802132,
0.361508,
-3.743959
],
[
-1.067066,
-3.818246,
-0.072173
],
[
-3.066628,
2.263566,
0.53225
],
[
-1.15953,
-0.361189,
-0.422478
],
[
-1.42107,
-2.226751,
1.137899
],
[
-7.530673,
0.249354,
-1.163723
],
[
0.244411,
-1.201353,
-0.348387
],
[
3.157274,
-0.238015,
2.789371
],
[
0.7668,
-1.542478,
-0.331373
],
[
-4.021457,
1.125296,
-0.456333
],
[
2.432486,
1.713339,
-5.009572
],
[
1.14984,
-1.426907,
-3.499398
],
[
-1.562177,
1.271099,
1.636461
],
[
-1.627423,
-0.757272,
0.071789
],
[
1.111625,
0.997914,
-2.623121
],
[
-2.847388,
2.286363,
2.006549
],
[
-1.823986,
0.004533,
0.337032
],
[
-1.355716,
1.500335,
-0.230557
],
[
0.691811,
-0.994963,
1.724088
],
[
-1.326004,
-0.384054,
-0.16642
],
[
-1.352759,
0.093283,
0.779455
],
[
1.496348,
-1.070335,
-0.68524
],
[
-1.146666,
1.517727,
0.101886
],
[
-3.672452,
3.712273,
1.45097
],
[
0.993587,
-0.852053,
-2.906475
],
[
0.592257,
1.365477,
0.553243
],
[
0.438291,
-0.633669,
-1.278799
],
[
0.309051,
1.820453,
0.604399
],
[
0.831995,
-1.777636,
1.222122
],
[
0.533423,
-1.939922,
-2.921423
],
[
0.014878,
-0.392256,
0.245197
],
[
1.805528,
-1.503112,
0.454431
],
[
1.531902,
-0.031645,
0.436161
],
[
2.296438,
-1.478714,
2.505734
],
[
0.541086,
-0.4526,
-0.658849
],
[
-0.019902,
-0.04015,
0.78653
],
[
0.320055,
1.006726,
-1.19411
],
[
-0.671408,
0.381374,
0.902485
],
[
1.371003,
2.654457,
0.932797
],
[
-0.045836,
-1.275859,
-0.465428
],
[
0.339872,
1.224807,
0.092477
],
[
1.070431,
0.434734,
1.031709
],
[
0.986461,
0.163506,
2.805068
],
[
-0.297259,
-0.666113,
-0.466487
],
[
-0.400774,
-1.152193,
1.09615
],
[
0.009039,
-0.626358,
-0.667083
],
[
0.764562,
-1.593181,
-0.010979
],
[
0.85187,
1.220417,
1.514138
],
[
0.781191,
1.420105,
2.567407
],
[
-0.361098,
-0.587899,
-0.816664
],
[
-0.177732,
0.488334,
-0.972259
],
[
-1.179427,
-0.79482,
0.878921
],
[
0.431586,
-1.218651,
2.23142
],
[
0.075895,
-0.538403,
-0.711434
],
[
0.688517,
1.82225,
-0.140945
],
[
2.490046,
0.594612,
0.856122
],
[
-0.340489,
-0.489629,
0.683659
],
[
1.941562,
-1.112815,
-4.390635
]
] |
[] | null | null | null | null | null | null | 7.624137
| 2.418251
| null |
CO_7719076994924458122649629
|
771907699492445812264962934793614705856186836788619273323982200177605654220882515195222042791442562162776698754315290655281468045407655874873197271639975
|
7916310844493117832685898606883399105164037100592861328701992927244084100712471788765359785910738543738556772409384283367718977793169139471901382841486565
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.5203,
3.46474,
-0.27651
],
[
1.02351,
7.77447,
0.63887
],
[
4.03545,
3.93273,
2.73379
],
[
5.20573,
5.6082,
0.21637
],
[
0.36076,
-0.43917,
9.01224
],
[
0.11198,
8.82169,
5.60677
],
[
8.94374,
5.29196,
8.92201
],
[
1.06791,
3.84041,
3.27933
],
[
2.93786,
7.9963,
5.44663
],
[
8.13997,
3.29237,
6.79565
],
[
2.75357,
0.13123,
0.8924
],
[
7.64673,
0.7543,
1.46768
],
[
0.25083,
1.73053,
1.58101
],
[
6.8209,
7.74111,
-0.32595
],
[
0.78894,
6.78452,
3.65928
],
[
5.56026,
3.71765,
5.51813
],
[
0.54442,
1.81884,
5.55926
],
[
3.85497,
1.10676,
5.33075
],
[
4.69182,
6.14939,
7.39114
],
[
4.92915,
1.1074,
2.32494
],
[
3.92398,
6.9474,
6.14018
],
[
9.64623,
2.45965,
6.37554
],
[
0.63592,
7.34488,
2.14948
],
[
6.49061,
0.96863,
2.70812
],
[
7.86539,
6.45979,
9.17396
],
[
6.15304,
4.24522,
-0.32595
],
[
4.12001,
0.86886,
3.79907
],
[
5.03397,
3.95094,
3.99585
],
[
3.76139,
-0.29329,
6.16504
],
[
4.23311,
4.9251,
1.39153
],
[
0.23254,
2.8393,
4.23547
],
[
9.63873,
7.459,
4.43978
],
[
0.17604,
8.88013,
-0.2243
],
[
7.2283,
2.16506,
0.63809
],
[
2.56215,
4.07618,
3.20865
],
[
0.19529,
3.38514,
1.75316
],
[
0.35462,
5.24669,
3.76311
],
[
9.18012,
0.6693,
1.88141
],
[
2.49781,
8.37163,
1.00582
],
[
1.82312,
1.17554,
1.71547
],
[
6.98198,
9.19766,
0.18751
],
[
3.94887,
5.67932,
8.85292
],
[
5.1519,
4.75285,
6.68432
],
[
9.404,
9.03512,
6.68696
],
[
4.34573,
0.40522,
0.86604
],
[
0.8368,
6.42029,
-0.24235
],
[
4.54477,
2.64363,
1.87619
],
[
8.68171,
4.66418,
0.04435
],
[
4.68767,
2.39119,
5.94443
],
[
1.52195,
8.25461,
6.12207
],
[
0.04935,
0.26299,
4.99846
],
[
8.8423,
4.69503,
7.41305
],
[
1.97996,
-0.51084,
9.21683
],
[
2.26542,
1.81573,
5.45206
],
[
-0.25668,
1.0508,
9.61218
],
[
7.17853,
3.6134,
5.55729
],
[
2.33985,
6.9444,
4.20887
],
[
5.55006,
7.29101,
8.1266
],
[
6.09091,
6.84872,
0.78781
],
[
7.25839,
2.6452,
8.08162
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_596"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5809317247770932581908677
|
58093172477709325819086773247023456109098556823502295247789799389700064237082014699571780317216627000470307706089626419546140950546257632960478572819628
| 2025-04-16T18:09:14
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.285065
|
[
[
0.904058,
1.463467,
-0.812409
],
[
-2.891787,
-0.587889,
-3.467725
],
[
-2.850318,
2.870918,
-4.429586
],
[
-2.155439,
-0.332028,
2.52337
],
[
-1.879592,
-3.396639,
-0.908934
],
[
-0.077575,
0.390093,
2.907822
],
[
2.483235,
-0.415015,
1.241112
],
[
1.967981,
-4.686583,
1.443258
],
[
1.665989,
-0.510108,
-0.004935
],
[
-1.987902,
1.087861,
2.70531
],
[
-0.87815,
-1.588574,
1.856462
],
[
-4.015197,
-3.113043,
-2.159577
],
[
2.840223,
2.255676,
-1.435237
],
[
-0.634505,
-0.457894,
0.948166
],
[
-2.939448,
-0.934694,
0.083617
],
[
-2.962079,
-1.544761,
-0.59618
],
[
2.478509,
-0.492809,
-3.302739
],
[
0.001357,
2.935646,
-1.337689
],
[
2.620702,
-0.307072,
-1.266458
],
[
-0.929818,
-1.819318,
0.551785
],
[
-0.503042,
1.796632,
-1.050792
],
[
-1.082418,
-0.193982,
2.778634
],
[
-0.733966,
0.898029,
0.43806
],
[
1.128217,
0.270512,
0.891415
],
[
2.004083,
-0.899877,
-0.477544
],
[
0.748542,
-3.847614,
-0.910635
],
[
-0.318224,
-0.254229,
0.333126
],
[
2.337504,
0.351151,
1.690697
],
[
-0.063635,
-0.655943,
0.478169
],
[
-0.714458,
-1.957578,
0.414811
],
[
-0.631744,
1.293394,
-2.35674
],
[
1.332805,
-3.098921,
-2.022811
],
[
-0.239476,
0.500316,
-0.519011
],
[
-1.05742,
3.141416,
-0.141761
],
[
3.895044,
1.245872,
-1.028152
],
[
-1.040823,
-1.066451,
-0.008215
],
[
-0.465676,
1.057237,
0.617238
],
[
3.156625,
0.384953,
2.439686
],
[
4.410968,
2.968761,
-0.779223
],
[
-0.156425,
0.00334,
0.749018
],
[
0.155045,
1.30538,
0.718084
],
[
0.447626,
0.448892,
1.859257
],
[
-0.969243,
0.193931,
-0.098541
],
[
2.947354,
-0.113629,
3.009963
],
[
-0.544614,
0.036306,
0.00001
],
[
-1.347528,
-0.486683,
0.335407
],
[
-0.278219,
1.142063,
0.379271
],
[
-0.824581,
1.630474,
-2.196792
],
[
1.316003,
1.221119,
0.984798
],
[
-1.436328,
-1.183685,
-1.384266
],
[
0.168063,
1.916505,
-0.36091
],
[
0.3059,
-0.265535,
1.0741
],
[
-0.144994,
0.586274,
-3.121649
],
[
-0.406097,
-1.078115,
1.586047
],
[
0.969337,
1.058649,
2.712697
],
[
-0.485915,
-0.258054,
-1.400035
],
[
0.333725,
0.389533,
2.518688
],
[
-2.556101,
-0.043044,
-0.247094
],
[
-0.293635,
0.027136,
-2.536625
],
[
-0.129615,
0.733313,
0.050196
]
] |
[] | null | null | null | null | null | null | 5.998976
| 2.617401
| null |
CO_1037644946821308781739467
|
1037644946821308781739467616413149094350472379260162024190500497396813534199406721374319042045256320167920854855275277690829147330579144916382419055997346
|
11488321693558133841863368102742100982659198496864108041905662653371143462855900906433336959515778295519854627029626576834739683757704910947424192030240198
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.76752,
3.03855,
9.17118
],
[
0.46547,
7.95218,
0.43537
],
[
3.77039,
4.14995,
2.86253
],
[
4.93846,
5.93016,
0.17477
],
[
-0.12596,
0.12045,
8.79931
],
[
-0.16135,
9.43922,
5.36651
],
[
8.35134,
5.25626,
8.81928
],
[
0.49619,
4.49592,
3.07947
],
[
2.48827,
8.19452,
5.41683
],
[
8.28141,
3.42077,
6.47898
],
[
2.3315,
0.2207,
0.70046
],
[
7.1715,
1.07842,
0.92283
],
[
9.83275,
1.86257,
0.92737
],
[
6.51213,
7.94709,
-0.66694
],
[
0.46619,
7.59767,
3.35382
],
[
5.56026,
3.71765,
5.51813
],
[
0.59108,
2.37727,
5.38712
],
[
3.63489,
1.13167,
5.14152
],
[
4.21338,
6.11293,
7.33264
],
[
4.49764,
1.46226,
2.1036
],
[
3.11875,
6.8425,
6.3186
],
[
9.71632,
2.70375,
6.26981
],
[
-0.06221,
8.11596,
1.93238
],
[
6.05259,
1.18771,
2.05221
],
[
7.77072,
6.98046,
-0.55214
],
[
6.13541,
4.98756,
-0.35175
],
[
3.90941,
0.97918,
3.52483
],
[
4.59699,
4.12352,
4.16806
],
[
3.60299,
9.39841,
5.18609
],
[
4.26371,
5.53822,
1.67871
],
[
0.11424,
3.66847,
4.54303
],
[
9.33648,
8.19263,
4.09112
],
[
9.45816,
8.43707,
8.85545
],
[
6.87855,
2.03388,
-0.30974
],
[
2.09012,
4.16881,
3.23251
],
[
0.13645,
3.49419,
1.82927
],
[
0.10939,
6.00135,
3.09746
],
[
8.54252,
1.19541,
1.56901
],
[
1.95966,
8.33545,
0.56277
],
[
1.23603,
1.12781,
1.58277
],
[
6.95946,
9.43101,
-0.43276
],
[
3.53969,
5.46675,
8.65117
],
[
5.14394,
4.86903,
6.59546
],
[
8.88027,
-0.05618,
6.75564
],
[
3.89981,
0.49429,
0.92197
],
[
0.2759,
6.48882,
-0.29683
],
[
4.08191,
2.9553,
1.77015
],
[
8.522,
4.34658,
-0.12595
],
[
4.82956,
2.12835,
5.66015
],
[
1.33455,
9.09071,
6.18536
],
[
0.09932,
0.86793,
4.87925
],
[
8.43679,
4.93638,
7.17602
],
[
1.49002,
0.18246,
9.18291
],
[
2.25882,
2.17798,
5.19255
],
[
9.08962,
1.26145,
9.09622
],
[
7.18305,
3.66352,
5.29828
],
[
2.01475,
7.75876,
3.79618
],
[
5.5674,
7.0833,
7.74461
],
[
5.58573,
7.395,
0.6479
],
[
7.21365,
2.68432,
7.58372
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8131"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5811767002900518142644049
|
5811767002900518142644049474522932497351239784895321320021948583999244446474306778728619472229990912647420244983668695310186121160825132059713733629673019
| 2025-04-16T16:01:25
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.315574
|
[
[
2.501203,
-0.554709,
-1.493752
],
[
-2.151672,
-2.029079,
0.062871
],
[
2.228209,
0.767929,
1.56787
],
[
-2.176825,
0.409592,
2.967322
],
[
-2.394399,
2.298765,
-1.76092
],
[
-2.09379,
-1.340521,
0.647222
],
[
-0.102098,
-2.14171,
0.405431
],
[
-1.554958,
-0.913322,
1.142602
],
[
-2.75179,
-0.19642,
1.137826
],
[
-1.032936,
-2.98409,
-0.482663
],
[
0.265404,
1.771874,
-1.041947
],
[
2.618164,
-2.274676,
-1.088827
],
[
0.758405,
1.395593,
1.770324
],
[
-0.472117,
1.758334,
-2.383799
],
[
1.952712,
0.205415,
0.668414
],
[
-0.981252,
4.333244,
0.338826
],
[
3.220089,
1.753962,
-1.590815
],
[
0.665731,
-4.053784,
-2.223644
],
[
-1.376276,
-4.512081,
-2.968175
],
[
-2.145386,
0.566583,
2.614351
],
[
0.125336,
1.289812,
-0.39187
],
[
1.702719,
-0.488547,
-1.029635
],
[
-0.851646,
-0.072023,
-1.738781
],
[
0.080913,
-0.254795,
-0.036845
],
[
0.80652,
0.247654,
-0.295006
],
[
-0.521299,
0.323729,
0.593196
],
[
0.812176,
-1.090958,
-0.443616
],
[
-0.610497,
-0.911102,
-0.587588
],
[
0.46153,
-0.149939,
-1.852973
],
[
1.613353,
1.167789,
-0.578211
],
[
-0.743518,
0.094531,
1.562825
],
[
-1.718771,
1.515378,
1.581243
],
[
0.384428,
0.464572,
-0.013449
],
[
-1.175853,
0.772451,
-0.474282
],
[
1.044828,
0.522265,
-0.214803
],
[
-1.994132,
-0.400989,
-1.440178
],
[
0.956181,
-0.995192,
-0.493503
],
[
-1.959235,
-0.560901,
-1.514185
],
[
1.98277,
-2.269855,
0.153363
],
[
2.030472,
-1.407085,
-0.221955
],
[
-0.74758,
-2.347702,
3.016
],
[
0.668348,
0.273884,
-1.60589
],
[
-0.466894,
0.480214,
2.480969
],
[
2.417049,
-1.086925,
-0.301935
],
[
-1.207971,
-0.931647,
0.869083
],
[
3.088016,
2.76711,
1.239052
],
[
-0.713172,
0.942254,
-0.698501
],
[
-3.455483,
0.311325,
-2.97177
],
[
0.931178,
0.917004,
0.706604
],
[
2.009881,
-0.118837,
-1.624703
],
[
0.253608,
-0.837558,
-0.363163
],
[
0.115808,
1.817004,
2.018004
],
[
-0.91749,
-0.046418,
1.361199
],
[
-4.542087,
2.035892,
0.957296
],
[
0.873207,
-1.206928,
-0.222194
],
[
-1.310982,
-0.273975,
-0.486806
],
[
1.849279,
0.342888,
-0.484521
],
[
1.954864,
1.681979,
3.178257
],
[
-0.417459,
0.73929,
-0.063091
],
[
2.207575,
2.482789,
2.14872
]
] |
[] | null | null | null | null | null | null | 5.573426
| 2.491924
| null |
CO_4055435827958501567806741
|
405543582795850156780674141883564420724806573262306377731485165224858327236780394867127549119679375978452387403535006126523570795926613225809661339241968
|
11886029253989992791877246232220179894291672852187311473841837173133232480170341817417277804778322934516249322303320902613964316263116043851713395062182360
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.11423,
3.48031,
-0.09165
],
[
0.38183,
7.8029,
1.3578
],
[
3.86727,
4.02292,
2.82325
],
[
4.80685,
5.5747,
0.20789
],
[
-0.17534,
-0.34085,
9.82049
],
[
-0.26245,
9.11279,
6.48027
],
[
8.68417,
5.75349,
-0.29289
],
[
0.98027,
4.18581,
3.87632
],
[
2.57954,
8.38685,
6.18111
],
[
7.83183,
3.45324,
7.29033
],
[
2.2734,
0.2016,
1.59556
],
[
7.17352,
1.13211,
1.90571
],
[
-0.06215,
2.10632,
1.97683
],
[
6.47726,
7.92491,
-0.02137
],
[
0.21399,
7.18342,
4.3821
],
[
5.56026,
3.71765,
5.51813
],
[
0.21718,
2.14613,
6.33037
],
[
3.4626,
1.52625,
6.02487
],
[
4.43929,
6.29625,
7.59798
],
[
4.56417,
1.13577,
2.89419
],
[
3.23885,
7.03996,
6.82314
],
[
9.31009,
2.78352,
7.13602
],
[
-0.12547,
7.73055,
2.92512
],
[
6.14063,
0.80001,
3.11708
],
[
7.67698,
6.88927,
0.22927
],
[
5.96477,
4.57419,
-0.26911
],
[
3.59582,
1.23077,
4.31482
],
[
5.18197,
4.24659,
3.97986
],
[
3.56589,
-0.02561,
6.86186
],
[
3.75454,
4.87355,
1.41327
],
[
0.46841,
2.98422,
4.90028
],
[
9.29614,
7.7177,
5.1523
],
[
9.57223,
8.70681,
-0.04676
],
[
6.84197,
2.39357,
1.02711
],
[
2.58906,
4.24576,
3.82447
],
[
0.66462,
3.56403,
2.43147
],
[
0.1894,
5.56205,
4.36739
],
[
8.7134,
1.50032,
2.61299
],
[
1.74128,
8.56996,
1.60731
],
[
1.22089,
1.20867,
2.39166
],
[
6.96801,
-0.0922,
0.53325
],
[
3.5625,
5.49351,
8.84806
],
[
5.04749,
5.15636,
6.31264
],
[
8.86868,
-0.41473,
8.03687
],
[
3.92627,
0.30473,
1.64172
],
[
0.10069,
6.27517,
0.59205
],
[
4.38836,
2.59461,
2.28373
],
[
8.58877,
4.27199,
0.5887
],
[
4.75077,
2.43943,
6.13774
],
[
1.1374,
8.71854,
7.16958
],
[
9.6172,
0.61529,
5.74016
],
[
8.09062,
4.84752,
7.99973
],
[
1.87264,
0.35134,
-0.01971
],
[
2.03735,
1.83623,
6.54652
],
[
9.56212,
1.68524,
0.07273
],
[
7.20769,
3.60694,
5.79423
],
[
1.6706,
7.82783,
4.87968
],
[
5.61824,
7.14353,
8.17225
],
[
5.38609,
7.00999,
0.85025
],
[
6.76404,
2.3573,
8.13927
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6577"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5790335143952464044099827
|
5790335143952464044099827873394985052052815986781937595048288557931066720433398067120682706628538457974579126487170608417748227900527914316132701191462001
| 2025-04-16T17:12:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.944094
|
[
[
0.690946,
2.776208,
3.517471
],
[
0.297778,
-1.620396,
0.703566
],
[
3.707551,
-0.835207,
-3.789776
],
[
2.03427,
2.587487,
1.478275
],
[
1.307277,
-0.531937,
-0.923643
],
[
0.388045,
-0.134888,
2.283962
],
[
-0.664858,
4.346216,
2.809287
],
[
-3.583252,
-1.862454,
1.071923
],
[
1.37561,
2.368109,
4.320025
],
[
-2.516941,
-2.613153,
-2.740997
],
[
-1.456461,
-1.979524,
0.063024
],
[
5.157542,
-0.955801,
-7.767035
],
[
-1.248861,
0.983917,
5.899501
],
[
2.361274,
2.462126,
-0.126442
],
[
-2.891955,
2.50094,
-1.516837
],
[
-2.659161,
-0.944594,
-2.740901
],
[
-1.471646,
-0.284835,
0.298918
],
[
4.90226,
-0.486952,
-1.911452
],
[
3.260496,
-1.053272,
-4.277178
],
[
-3.72591,
-0.604974,
0.719268
],
[
-2.074664,
2.174687,
-2.295588
],
[
2.243599,
-0.420974,
0.588636
],
[
-0.027542,
-1.689272,
1.302585
],
[
-2.496815,
0.340161,
5.995851
],
[
-1.459598,
-3.686901,
-1.468863
],
[
2.79751,
-3.384303,
-0.661464
],
[
0.112239,
1.214784,
0.670614
],
[
3.192875,
0.196626,
4.693108
],
[
-1.927614,
-0.103244,
-0.500802
],
[
-1.59683,
-1.651686,
2.921587
],
[
0.724373,
2.685267,
-2.750625
],
[
1.490935,
0.795669,
0.741681
],
[
-0.740164,
2.424597,
-1.789695
],
[
-0.248967,
-0.730677,
1.390494
],
[
-1.568856,
0.358943,
-1.303097
],
[
0.259041,
-0.770713,
-0.338212
],
[
0.53885,
0.820662,
-0.427634
],
[
-0.567597,
0.495293,
-2.651316
],
[
1.353349,
1.51902,
-2.636827
],
[
1.157053,
0.348591,
0.115327
],
[
-0.150755,
1.200454,
0.300198
],
[
-2.905512,
1.611042,
0.019566
],
[
3.242947,
-0.489606,
0.428889
],
[
0.876065,
-0.824311,
0.388252
],
[
-0.344124,
0.859342,
1.440993
],
[
0.374136,
-0.523287,
-0.228337
],
[
-0.142918,
0.934894,
0.171826
],
[
-1.779011,
-1.735718,
0.7648
],
[
-1.335817,
0.84278,
-0.029221
],
[
-0.035536,
-2.135106,
-2.120883
],
[
-0.16008,
-0.575947,
-0.38977
],
[
1.229186,
1.032843,
-1.388254
],
[
-0.917677,
-1.183801,
1.079548
],
[
-0.98478,
0.564038,
0.71383
],
[
-1.294765,
-0.954031,
-2.207739
],
[
-0.946109,
1.634011,
2.234709
],
[
-0.494278,
-1.710112,
-0.368226
],
[
-0.032644,
-1.335527,
3.291408
],
[
-1.253204,
-1.741367,
-0.314741
],
[
0.645019,
-0.522475,
-2.733658
]
] |
[] | null | null | null | null | null | null | 9.372333
| 3.061129
| null |
CO_5872592687944481236053518
|
5872592687944481236053518194128695807352164323371833346999120450570188691873789292574671241385648554964771543765677862264003630632286024362997958707373918
|
1152759298536000916424969085505874843463105659337162968654179265868062956984215509416441321990396476910864784953097587001234217521464250925171078109376161
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.25992,
2.75545,
8.82188
],
[
1.28186,
7.77293,
0.40892
],
[
4.54803,
4.06162,
2.5386
],
[
5.57901,
5.37584,
-0.0729
],
[
0.72113,
-0.38739,
8.49481
],
[
0.08018,
8.83388,
5.23125
],
[
9.24283,
5.1209,
8.48957
],
[
1.49461,
3.80541,
2.70914
],
[
2.93197,
7.96061,
5.4366
],
[
8.50262,
3.45168,
6.26132
],
[
3.21228,
0.1236,
0.5092
],
[
7.97489,
0.68934,
0.91427
],
[
0.77477,
1.78526,
0.70578
],
[
6.78917,
7.03243,
8.72987
],
[
1.09484,
6.78678,
3.39356
],
[
5.56026,
3.71765,
5.51813
],
[
0.8582,
1.81766,
5.09719
],
[
3.90431,
0.90631,
5.20075
],
[
4.27472,
5.97138,
7.50444
],
[
5.36602,
1.04564,
2.14022
],
[
3.24194,
6.89495,
6.75177
],
[
9.54486,
2.54953,
5.42524
],
[
0.69889,
7.62732,
1.95265
],
[
6.88673,
0.72321,
1.90135
],
[
8.45445,
6.70673,
8.64489
],
[
5.84411,
3.67597,
8.99913
],
[
4.47286,
0.49417,
3.48023
],
[
4.87592,
4.28984,
4.00679
],
[
4.15446,
9.15514,
5.34845
],
[
5.14526,
5.18356,
1.41635
],
[
1.05914,
2.56346,
3.75554
],
[
-0.18763,
7.41321,
4.3878
],
[
0.43093,
8.19687,
9.13454
],
[
7.80051,
1.9559,
-0.28021
],
[
3.02257,
3.97384,
2.6824
],
[
0.81821,
3.37553,
1.28921
],
[
0.86964,
5.17531,
3.39603
],
[
9.55965,
0.92175,
1.43087
],
[
2.75013,
8.33966,
0.84443
],
[
2.08723,
1.04059,
1.30862
],
[
7.50892,
9.10035,
-0.56652
],
[
4.02495,
5.17126,
8.84254
],
[
4.32497,
4.65243,
6.36756
],
[
9.40354,
9.22822,
6.35464
],
[
4.80002,
0.28902,
0.7204
],
[
1.0119,
6.27263,
-0.31731
],
[
5.14885,
2.63161,
1.94055
],
[
8.52441,
3.92377,
9.25042
],
[
5.15452,
2.01693,
5.61933
],
[
1.60153,
8.85521,
6.12217
],
[
0.17306,
0.36489,
4.83243
],
[
9.15426,
4.70504,
6.95214
],
[
2.48206,
-0.143,
8.80233
],
[
2.44358,
1.46726,
5.4886
],
[
0.39853,
1.19318,
9.06409
],
[
7.24107,
3.61766,
5.08525
],
[
2.49186,
7.5118,
3.96492
],
[
5.76493,
6.91103,
7.29206
],
[
6.56232,
6.75418,
0.05971
],
[
7.58413,
2.58164,
7.3226
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1301"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5789659204785531482947172
|
5789659204785531482947172180990358272858550189128749943668269764902781070503806350329097255445562138177698553745508515695008050330956414388746882362085695
| 2025-04-16T20:15:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.284301
|
[
[
3.525922,
-0.158801,
-2.670982
],
[
1.572225,
1.325083,
2.386751
],
[
0.055762,
-0.566943,
2.442819
],
[
0.579916,
-2.68884,
-1.249277
],
[
-2.088277,
1.999093,
-4.151148
],
[
2.987155,
-0.013295,
-1.043622
],
[
-0.927961,
-1.081618,
0.445776
],
[
-1.290801,
-1.185282,
-0.933786
],
[
0.48394,
-0.308898,
-0.972658
],
[
0.989987,
1.097145,
2.905905
],
[
-7.0593,
-1.862222,
-5.166115
],
[
2.399243,
-0.170335,
-2.392595
],
[
0.087224,
1.816918,
6.506222
],
[
3.740312,
2.932681,
-3.19325
],
[
0.730176,
-0.435069,
-1.531889
],
[
-3.306089,
2.100811,
4.507286
],
[
1.067953,
-3.220811,
2.25186
],
[
2.022299,
-0.267462,
-1.249869
],
[
0.902799,
0.26514,
-1.424644
],
[
-4.889849,
2.958305,
1.92385
],
[
0.742435,
-1.323586,
1.545678
],
[
-0.141136,
0.298025,
1.660174
],
[
-1.215687,
1.479953,
0.339863
],
[
-0.919213,
0.318311,
1.093391
],
[
-0.278058,
-0.106997,
-0.451011
],
[
-4.23605,
3.397155,
0.705463
],
[
2.685596,
-1.57901,
-1.06332
],
[
-1.212207,
0.888371,
-3.004997
],
[
0.24408,
-0.03141,
-1.029785
],
[
0.405535,
2.574627,
-1.940414
],
[
0.836285,
4.073754,
-4.318157
],
[
0.705493,
0.340755,
0.284114
],
[
-0.004475,
-4.284465,
2.196356
],
[
-0.698331,
-2.522294,
2.260685
],
[
-0.653954,
0.87509,
0.959869
],
[
-0.921149,
0.532369,
0.689933
],
[
0.749985,
-2.944091,
-1.564984
],
[
2.406065,
0.574683,
-0.923746
],
[
-0.392406,
2.045788,
0.859298
],
[
0.573238,
-0.131009,
0.552722
],
[
-0.092347,
-0.341872,
-0.792465
],
[
0.174907,
-0.565228,
-0.184504
],
[
-0.931058,
-1.398344,
-1.709105
],
[
0.013908,
0.942601,
2.744227
],
[
5.615014,
0.440223,
1.150118
],
[
0.018755,
-1.187173,
-1.512097
],
[
1.062507,
-2.892246,
-0.013349
],
[
-0.968961,
-0.7586,
1.066148
],
[
-0.107352,
-1.046792,
0.105263
],
[
-2.390976,
-0.233838,
1.231077
],
[
-1.502077,
-0.233437,
-0.747916
],
[
-0.146768,
-0.333898,
-2.292046
],
[
1.737296,
-1.513963,
1.719994
],
[
-1.573114,
1.97252,
1.646147
],
[
-0.666057,
-1.009421,
-2.775058
],
[
0.99521,
-0.687476,
-0.970244
],
[
1.375153,
1.590686,
0.187527
],
[
-0.507137,
0.265033,
0.742223
],
[
-2.810314,
-1.392477,
4.136239
],
[
0.436997,
1.358363,
0.030356
]
] |
[] | null | null | null | null | null | null | 8.943731
| 2.90329
| null |
CO_5529460584095651449328160
|
5529460584095651449328160763942831588214207308965636333062348701779744818293620889335613237756525949692007497783805565076198387697799419965439996622506256
|
8436422390001523037711804196223719867968060115908421677101245471122827462148782972976500325331761456298928389457162898238632848160013542389608998962616086
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.93105,
3.3589,
-0.13806
],
[
0.18614,
7.65307,
0.96899
],
[
3.90569,
4.07057,
2.88166
],
[
4.65253,
5.68994,
0.32512
],
[
0.08617,
-0.32852,
9.71709
],
[
-0.25021,
8.77758,
6.2515
],
[
8.81121,
5.51093,
-0.49057
],
[
0.84831,
3.99353,
3.89962
],
[
2.62644,
8.15707,
5.83274
],
[
7.78657,
2.94378,
7.10333
],
[
2.26934,
-0.09276,
1.83341
],
[
6.91037,
0.90489,
1.74043
],
[
9.86256,
1.73516,
1.36978
],
[
6.53972,
7.67218,
-0.03143
],
[
0.22555,
6.97516,
4.21817
],
[
5.56026,
3.71765,
5.51813
],
[
0.32504,
1.84469,
6.06365
],
[
3.34481,
1.38887,
5.81675
],
[
4.52882,
6.16435,
7.55071
],
[
4.51054,
1.22254,
2.87196
],
[
3.69646,
7.09642,
6.41212
],
[
9.07149,
2.08399,
6.64101
],
[
0.05634,
7.04284,
2.55676
],
[
6.05004,
0.89116,
3.09749
],
[
7.92687,
6.79803,
0.18679
],
[
5.96478,
4.56464,
-0.06016
],
[
3.26506,
1.48215,
4.15037
],
[
5.12699,
4.17514,
4.08408
],
[
3.58408,
-0.19557,
6.27795
],
[
3.90295,
5.0534,
1.64248
],
[
0.18604,
2.85328,
4.95359
],
[
9.10043,
7.58318,
4.85048
],
[
9.50581,
9.05121,
-0.12213
],
[
6.49122,
2.05979,
0.61055
],
[
2.47956,
4.10267,
3.64472
],
[
0.46837,
3.23919,
2.4115
],
[
0.1581,
5.40046,
4.60195
],
[
8.39335,
1.32027,
2.18324
],
[
1.8444,
8.0359,
1.02195
],
[
0.99902,
0.74186,
2.42715
],
[
6.75244,
9.15992,
0.6507
],
[
3.56058,
5.51089,
8.77482
],
[
5.41539,
5.0333,
6.74693
],
[
9.16926,
8.94741,
7.31873
],
[
3.7387,
0.0983,
1.98933
],
[
0.24291,
6.27988,
0.15959
],
[
4.2008,
2.7026,
2.12185
],
[
8.39986,
4.1225,
0.28798
],
[
4.51049,
2.56925,
6.10353
],
[
1.37839,
8.4884,
6.72956
],
[
0.13884,
0.25668,
5.7986
],
[
8.27553,
4.37746,
7.93944
],
[
2.01123,
0.46226,
0.02514
],
[
1.93851,
1.7293,
6.40738
],
[
9.95609,
1.74259,
-0.17043
],
[
7.07714,
3.38354,
5.73545
],
[
1.78731,
7.34662,
4.56591
],
[
5.78631,
7.04831,
8.24495
],
[
5.26331,
7.13836,
0.58667
],
[
6.80892,
2.1565,
8.20556
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3598"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5789984914455042834276314
|
5789984914455042834276314475877782313483448043501482138571926732544955604679632846603631173356529009928694731150125289403259746228550444105376953566176442
| 2025-04-17T18:06:06
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.239367
|
[
[
-2.190652,
-0.392534,
1.726608
],
[
2.582578,
-0.32304,
2.312349
],
[
2.441212,
-1.656836,
-6.344607
],
[
-2.970763,
1.170401,
4.363152
],
[
0.80623,
-0.245909,
2.034985
],
[
-0.077173,
0.251529,
-1.119809
],
[
2.910311,
0.519673,
0.591821
],
[
-4.328348,
0.42951,
0.986311
],
[
-3.178075,
0.483183,
0.029195
],
[
2.87541,
0.483424,
-0.479009
],
[
-1.838035,
-0.041496,
-1.245497
],
[
1.4323,
-0.95854,
3.775135
],
[
6.969788,
0.162159,
-3.634413
],
[
3.258701,
4.221783,
-2.73231
],
[
-0.0915,
-0.566451,
-0.92631
],
[
-2.984525,
-0.259285,
0.271274
],
[
-3.247211,
1.873066,
-1.030474
],
[
1.663439,
-0.798052,
2.61106
],
[
2.379435,
0.984504,
-1.555672
],
[
-2.778903,
1.812646,
0.72545
],
[
0.910242,
-0.779103,
0.259656
],
[
-0.834501,
-0.600606,
0.69816
],
[
0.197672,
0.246582,
-0.007172
],
[
3.847142,
-1.777624,
-3.114526
],
[
-0.803744,
2.312109,
0.33865
],
[
1.006595,
-1.866345,
-0.567032
],
[
-0.76805,
0.399114,
0.45264
],
[
2.670443,
1.790728,
5.691189
],
[
2.195144,
2.383676,
-1.140604
],
[
2.578598,
-0.51687,
0.577013
],
[
0.771147,
1.040723,
-0.595775
],
[
1.011653,
-2.701117,
-2.496081
],
[
-1.302654,
1.402699,
-1.104052
],
[
-0.012294,
1.226972,
-2.178982
],
[
-2.932298,
-0.785029,
0.148942
],
[
0.339125,
1.484525,
1.293742
],
[
1.251874,
-1.277252,
0.002293
],
[
-7.475101,
-3.227407,
3.523393
],
[
-1.451456,
1.204483,
0.84471
],
[
0.837942,
-0.142628,
-0.072293
],
[
-0.07988,
0.362953,
-0.261577
],
[
-1.874169,
1.935382,
-3.893582
],
[
-2.296129,
-0.638418,
0.926133
],
[
-1.596633,
0.243412,
1.395277
],
[
-1.261542,
0.441205,
-1.252589
],
[
-2.689195,
-0.740549,
1.227368
],
[
-2.030339,
0.436268,
-0.622187
],
[
1.306971,
-2.167642,
0.139127
],
[
-0.986189,
1.29299,
-2.6538
],
[
1.525009,
-3.694115,
-0.74196
],
[
0.383105,
0.942728,
1.064253
],
[
-0.924201,
-2.55042,
-2.576782
],
[
1.512569,
-0.415023,
2.018459
],
[
4.25385,
0.558828,
-0.160091
],
[
-0.080529,
0.634114,
0.026493
],
[
-0.002806,
0.397397,
-0.442854
],
[
0.160074,
0.35177,
0.764899
],
[
-1.304718,
-2.193103,
-0.444013
],
[
-1.35148,
-2.648019,
2.712807
],
[
1.667065,
0.506638,
-0.154262
]
] |
[] | null | null | null | null | null | null | 8.87173
| 2.959839
| null |
CO_1045349010945470092821730
|
10453490109454700928217306156041595670674633436502902277365007327876690051206700615716148720101307460464800590261627318565557840169532173297824069049262185
|
1424081881104887457043461222662898158158485018871175887310673235543676288573995047350786714201332545988999796045424891363894695256161038152551091398899200
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.13632,
2.40419,
9.13309
],
[
1.08359,
7.31137,
-0.02645
],
[
4.39683,
3.7881,
2.70222
],
[
5.37228,
4.85347,
-0.04949
],
[
0.22587,
9.11429,
7.93877
],
[
0.02655,
8.74133,
5.21645
],
[
8.68653,
4.80574,
8.63521
],
[
1.4634,
3.51234,
2.62027
],
[
2.8566,
7.93174,
5.47758
],
[
8.15335,
2.76117,
6.4719
],
[
2.90357,
9.48747,
-0.01064
],
[
7.67526,
0.42613,
1.19266
],
[
0.34188,
1.43937,
0.93988
],
[
6.7653,
7.24792,
-0.51827
],
[
0.90639,
6.75335,
3.2868
],
[
5.56026,
3.71765,
5.51813
],
[
0.53671,
1.51418,
4.92733
],
[
3.61642,
1.03696,
5.21088
],
[
4.30363,
5.98805,
7.60596
],
[
5.24785,
0.88694,
2.45596
],
[
3.17576,
6.80694,
6.65638
],
[
9.50089,
2.1908,
5.64852
],
[
0.72933,
7.28127,
1.67118
],
[
6.72555,
0.49745,
2.79887
],
[
7.6328,
5.97442,
8.55599
],
[
5.6027,
3.0536,
9.19898
],
[
4.23832,
0.67656,
3.74249
],
[
4.90977,
4.27548,
4.03763
],
[
3.76545,
9.21234,
5.41975
],
[
4.18652,
4.63459,
1.24385
],
[
0.57875,
2.48729,
3.63121
],
[
-0.22711,
7.35551,
4.47205
],
[
-0.04073,
7.80068,
8.95818
],
[
7.2888,
1.71235,
0.34409
],
[
2.9808,
3.24688,
3.03283
],
[
0.96329,
2.94333,
1.10088
],
[
0.82699,
5.1037,
2.99864
],
[
9.33885,
0.88616,
1.53884
],
[
2.77456,
7.7793,
-0.13373
],
[
1.7252,
0.4757,
1.3302
],
[
7.38318,
8.63469,
0.21384
],
[
3.96823,
4.95954,
8.85831
],
[
5.50562,
5.1057,
6.4946
],
[
9.27795,
8.84088,
6.24271
],
[
4.49065,
0.00651,
1.25431
],
[
0.40066,
5.33046,
9.1617
],
[
5.48901,
2.53097,
2.34582
],
[
8.29884,
4.32776,
-0.25112
],
[
4.69424,
2.14781,
6.10357
],
[
1.47847,
8.99242,
5.87753
],
[
-0.13922,
0.04788,
4.53002
],
[
8.83256,
4.10725,
7.23921
],
[
1.92175,
-0.37511,
8.7522
],
[
1.9856,
1.373,
5.50658
],
[
9.53826,
0.50357,
8.9251
],
[
7.07062,
3.19564,
5.35633
],
[
2.3621,
7.16703,
4.02707
],
[
5.30833,
7.25639,
8.27579
],
[
6.31406,
6.12886,
0.42307
],
[
7.25725,
1.88744,
7.59343
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7376"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5791369402585140843761725
|
5791369402585140843761725138540070530837861504925184047634382984872200740329822213940215331015834993604104764293612346241289626318295250425820928568361181
| 2025-04-16T17:21:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.968502
|
[
[
-0.251951,
-0.474907,
-0.338172
],
[
0.68075,
-1.865397,
-3.366461
],
[
0.454764,
1.133136,
-0.82042
],
[
-3.713011,
5.348878,
-0.113233
],
[
2.176494,
0.290922,
-0.090103
],
[
0.927549,
0.582333,
2.102653
],
[
1.803361,
2.873952,
2.79779
],
[
3.295213,
-7.310177,
-0.041472
],
[
0.694425,
-1.982996,
1.077304
],
[
1.160541,
-3.879487,
-1.128868
],
[
-3.109906,
0.467965,
-3.982187
],
[
2.134234,
4.531699,
-0.098434
],
[
-2.490125,
1.82908,
-3.236936
],
[
2.691319,
-1.97134,
2.170792
],
[
-0.767274,
0.902521,
-1.598434
],
[
2.79178,
3.92068,
-0.523961
],
[
-0.509717,
2.187885,
0.368411
],
[
2.743455,
-0.313872,
2.015931
],
[
0.271691,
-0.211895,
-2.789828
],
[
-0.985192,
-2.683262,
3.557024
],
[
-0.964002,
2.100061,
-2.750537
],
[
0.337745,
0.167326,
-1.97346
],
[
0.063648,
0.353053,
-0.389358
],
[
2.256904,
-1.080763,
-1.036838
],
[
-0.551427,
1.595903,
-0.342124
],
[
4.574962,
-5.061186,
-1.942864
],
[
0.147738,
-0.353616,
-1.843197
],
[
0.358868,
-1.510231,
0.474174
],
[
-0.074894,
-1.259179,
-0.053552
],
[
-0.744054,
-3.5484,
1.11126
],
[
-0.039984,
-0.849787,
0.364339
],
[
-0.452815,
0.688426,
0.581338
],
[
-1.30403,
0.43541,
1.572619
],
[
-0.240498,
-1.224323,
1.463375
],
[
-1.688624,
0.83491,
1.372969
],
[
-0.425129,
-1.781343,
-0.980404
],
[
-0.80224,
6.721154,
0.363105
],
[
-2.350264,
-1.636899,
0.020134
],
[
-0.046228,
1.126197,
2.743531
],
[
1.861681,
-2.257352,
0.47883
],
[
-1.223761,
-2.535873,
-0.174358
],
[
-0.774886,
-0.783749,
2.223803
],
[
-0.350435,
-0.158404,
-0.201481
],
[
-0.516693,
-0.484061,
1.079049
],
[
0.078548,
-0.982632,
-0.134437
],
[
-2.172668,
0.59801,
0.413936
],
[
0.32887,
5.613076,
0.07211
],
[
-1.196647,
-2.192708,
0.097477
],
[
-1.464797,
-0.925222,
-1.745179
],
[
-1.516169,
0.403634,
0.895666
],
[
0.346732,
-0.519902,
-0.061189
],
[
-0.316118,
-0.38183,
-2.082169
],
[
1.06243,
-0.861667,
1.34683
],
[
-2.199502,
0.905792,
0.015895
],
[
0.595208,
-0.885398,
2.492899
],
[
-2.623469,
0.377004,
-0.654672
],
[
-0.372145,
0.194239,
1.269631
],
[
-0.044004,
0.991032,
-2.34543
],
[
1.85031,
2.792203,
0.396207
],
[
0.592096,
1.978187,
1.896457
]
] |
[] | null | null | null | null | null | null | 8.018656
| 2.865539
| null |
CO_7289549897319885718585210
|
7289549897319885718585210838778781631065477488576750745046705988562137227029407284381519561620439582390987184449895110191510074660191821714026706497508121
|
12456421288743812595746094273670571030372883095605009275287661609856640201458037715638831891021982450501225591794350603490916795871572585585718062404827063
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.1058,
3.20636,
9.22838
],
[
1.3052,
8.04145,
0.1069
],
[
4.34062,
4.41252,
2.59137
],
[
5.33549,
5.76795,
0.24704
],
[
0.16971,
0.05432,
8.53017
],
[
0.37811,
9.28832,
4.85807
],
[
9.07501,
5.37137,
8.79568
],
[
1.18681,
4.33344,
3.01087
],
[
3.38462,
8.29152,
5.13044
],
[
8.31177,
3.74968,
6.64802
],
[
2.92433,
0.51261,
0.2767
],
[
7.57213,
0.99764,
1.13095
],
[
0.43096,
2.03003,
1.28499
],
[
7.08182,
7.98447,
-0.64335
],
[
1.43504,
7.23192,
3.21003
],
[
5.56026,
3.71765,
5.51813
],
[
0.8127,
2.31616,
5.49393
],
[
3.82342,
1.3982,
5.02764
],
[
4.68484,
6.1991,
7.49191
],
[
4.95044,
1.67168,
1.95154
],
[
3.80979,
7.18179,
6.4932
],
[
-0.20765,
2.85982,
6.80032
],
[
1.32719,
8.01615,
1.73749
],
[
6.40368,
1.09552,
2.32679
],
[
8.54774,
7.15349,
-0.55782
],
[
6.02827,
4.58134,
-0.34605
],
[
4.09849,
1.57549,
3.45852
],
[
4.98164,
4.52211,
4.09586
],
[
4.37617,
-0.12291,
5.44849
],
[
4.64179,
5.88271,
1.71802
],
[
0.90263,
3.64296,
4.46802
],
[
0.1417,
7.93617,
3.97653
],
[
0.11341,
8.32672,
8.73841
],
[
7.35799,
2.38431,
0.13943
],
[
2.78164,
4.07621,
2.50305
],
[
0.41207,
3.59258,
1.81914
],
[
0.78714,
5.75117,
2.99682
],
[
9.19512,
1.28654,
1.6867
],
[
2.79178,
8.61992,
-0.48036
],
[
1.91041,
1.47802,
1.28125
],
[
7.5114,
9.57704,
-0.42713
],
[
3.97111,
5.67417,
8.79314
],
[
5.30714,
4.90615,
6.64315
],
[
-0.16328,
-0.18806,
6.8989
],
[
4.41262,
0.96806,
0.6142
],
[
0.7126,
5.87577,
9.49531
],
[
4.90629,
3.14603,
1.64155
],
[
8.80042,
4.72538,
-0.27995
],
[
5.01005,
2.29539,
5.95214
],
[
1.98317,
9.04348,
5.17937
],
[
0.17877,
1.00005,
4.71595
],
[
8.84425,
5.15077,
7.25481
],
[
1.81381,
0.4895,
8.68246
],
[
2.45921,
1.88763,
5.70449
],
[
9.4876,
1.26446,
8.95301
],
[
7.38936,
3.75976,
5.3244
],
[
3.01229,
7.32066,
3.72101
],
[
5.96783,
7.08206,
7.94184
],
[
6.203,
7.09452,
0.43781
],
[
7.29625,
2.77376,
7.59882
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1439"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5791773396808076045585253
|
5791773396808076045585253189666419570157600498327950584085147130523297187329499061215513280209933142294404958827632363653519393163220533383834952141709990
| 2025-04-16T18:53:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.489641
|
[
[
-0.899689,
-1.693337,
3.488682
],
[
1.837529,
-0.433132,
-0.474646
],
[
4.374147,
0.977278,
-0.118696
],
[
6.338737,
1.981343,
-3.951973
],
[
-1.065274,
-2.232066,
-2.618948
],
[
-1.19745,
-1.005143,
-0.398993
],
[
-3.311228,
-0.386058,
-1.519503
],
[
-1.279593,
0.131532,
-1.544635
],
[
-1.423049,
1.362231,
-0.873081
],
[
0.820642,
-0.608435,
-0.797873
],
[
0.235692,
0.317069,
1.189937
],
[
1.825636,
-0.744901,
-0.039393
],
[
-3.056964,
3.044514,
0.927001
],
[
-2.232218,
-0.698296,
2.385658
],
[
-3.661039,
4.513772,
-0.039376
],
[
2.572815,
-0.10769,
5.320082
],
[
-1.218283,
-2.413782,
1.536685
],
[
-1.118208,
0.493453,
-1.759031
],
[
1.005892,
-0.50575,
1.764724
],
[
-2.269255,
-0.060454,
-0.277001
],
[
-0.673067,
-1.001221,
0.032318
],
[
1.303158,
1.309459,
-2.230874
],
[
-2.437191,
-0.229176,
0.336601
],
[
1.164825,
0.494092,
-1.090406
],
[
0.339414,
-1.383859,
-0.973107
],
[
-2.686335,
0.695735,
0.419455
],
[
-1.864709,
-0.166548,
1.911375
],
[
-2.429333,
-0.436701,
-2.717013
],
[
-0.999363,
-0.11806,
0.491084
],
[
-1.142788,
0.004926,
0.649593
],
[
0.564062,
0.458749,
0.453234
],
[
3.590676,
0.560821,
0.561873
],
[
-1.077957,
-0.395023,
2.151705
],
[
-0.15288,
1.050831,
0.386492
],
[
-5.514733,
-0.537578,
1.213345
],
[
1.598858,
0.633138,
2.898574
],
[
0.026544,
-6.099225,
-0.740318
],
[
-2.125297,
-1.217695,
-0.305464
],
[
0.152265,
0.986289,
-3.135914
],
[
3.384214,
-2.917337,
0.660069
],
[
0.341594,
-0.523009,
-1.501379
],
[
-1.60606,
0.670943,
0.731971
],
[
-0.789451,
-0.876894,
-4.016508
],
[
-0.50758,
1.532064,
2.005561
],
[
1.133695,
3.023697,
1.307244
],
[
2.075853,
0.597727,
0.563954
],
[
0.979393,
-2.684827,
-1.120208
],
[
0.974244,
1.05775,
-0.754166
],
[
1.759405,
2.553499,
0.140918
],
[
1.176841,
-1.94059,
-0.874182
],
[
0.533796,
4.807062,
-1.067629
],
[
-0.465108,
-1.839586,
2.263986
],
[
0.770347,
0.490015,
-0.29724
],
[
-0.21081,
-1.233538,
-1.241537
],
[
1.134239,
-0.757338,
-2.054568
],
[
-0.608041,
-0.037891,
1.485053
],
[
3.164238,
1.685542,
2.944994
],
[
0.226575,
0.784888,
3.412026
],
[
0.629956,
-0.898742,
-1.719541
],
[
1.987922,
-0.005977,
-3.354448
]
] |
[] | null | null | null | null | null | null | 7.728091
| 2.915766
| null |
CO_5211806896462417351689189
|
5211806896462417351689189500359303985876891868874923031369256197742315869970740948060787458582482758196618162432623986965931894294784850435282523296961513
|
9258873361729898719007365915046457760603381934608506784767375822556302866060632262936534262089415664914807104536644878314123292702195631592029445545311554
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.37857,
3.93898,
-0.13154
],
[
0.74197,
7.93967,
1.46543
],
[
4.11089,
4.34,
3.08892
],
[
4.92171,
5.97873,
0.74737
],
[
0.23778,
-0.20374,
9.67542
],
[
0.28654,
8.69283,
6.26776
],
[
9.35464,
5.9538,
-0.55884
],
[
1.18729,
3.96582,
3.68354
],
[
3.15281,
7.98207,
5.73476
],
[
8.04732,
3.55851,
7.12735
],
[
2.70772,
0.03164,
1.37795
],
[
7.52405,
1.25225,
1.63482
],
[
0.41473,
1.96597,
1.77572
],
[
6.98195,
8.08139,
-0.40391
],
[
0.86311,
6.85693,
4.31301
],
[
5.56026,
3.71765,
5.51813
],
[
0.56533,
1.90888,
6.03538
],
[
3.75993,
1.08242,
5.54765
],
[
4.87634,
6.07053,
7.59929
],
[
4.90469,
1.37027,
2.55261
],
[
4.0084,
7.0475,
6.66509
],
[
9.30207,
2.30078,
7.00377
],
[
0.53165,
7.83054,
3.03295
],
[
6.45705,
1.20328,
2.91402
],
[
8.32955,
7.24187,
-0.08046
],
[
6.41017,
4.95607,
0.64344
],
[
4.08027,
1.00063,
3.87293
],
[
5.36034,
4.70624,
4.29577
],
[
4.10968,
9.2918,
5.33365
],
[
4.05074,
5.52869,
1.97908
],
[
0.46162,
2.84185,
4.67979
],
[
9.62674,
7.30187,
5.0407
],
[
0.22244,
9.00543,
0.34529
],
[
7.21025,
2.37663,
0.51856
],
[
2.88064,
4.12734,
3.98603
],
[
0.66509,
3.57048,
2.0702
],
[
0.47424,
5.45853,
3.88378
],
[
9.10037,
1.51308,
2.28667
],
[
2.32536,
8.46788,
1.79772
],
[
1.82436,
1.38365,
2.01382
],
[
7.20921,
9.55118,
0.38428
],
[
4.22197,
5.4319,
9.00479
],
[
5.43291,
4.66648,
7.06377
],
[
-0.32456,
8.75242,
7.74794
],
[
4.31823,
0.19858,
1.40268
],
[
0.61744,
6.49519,
0.63236
],
[
4.50294,
3.02079,
2.3109
],
[
8.85516,
4.53774,
0.15185
],
[
4.78343,
2.25864,
5.89362
],
[
1.90119,
8.77903,
6.50906
],
[
0.00527,
0.18431,
5.9093
],
[
8.79724,
5.1215,
7.5806
],
[
1.8598,
-0.35983,
9.72329
],
[
2.28278,
1.81403,
6.28907
],
[
9.8707,
1.6394,
-0.10159
],
[
7.26931,
3.5356,
5.61004
],
[
2.42454,
7.01167,
4.47347
],
[
6.15281,
7.13086,
7.85969
],
[
5.67311,
7.51428,
0.87253
],
[
6.84171,
3.07332,
8.25589
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9078"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5793604033491895465807798
|
5793604033491895465807798897956248463414509965904428850903081534350358991115957841501949198575186802114149347436949571764536352570778990177210453654914968
| 2025-04-16T18:30:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -453.632038
|
[
[
3.690625,
-0.218685,
0.296325
],
[
-1.316692,
-0.487869,
2.056783
],
[
-0.167322,
-0.085363,
-5.926755
],
[
-0.426601,
-1.516911,
3.508888
],
[
-4.143174,
1.917118,
2.589279
],
[
0.598647,
-0.747832,
0.97338
],
[
-1.222041,
-1.936402,
-4.175901
],
[
0.023555,
0.506162,
-1.524939
],
[
-5.727395,
-0.71991,
-2.98778
],
[
-0.361247,
3.697565,
2.520852
],
[
-1.756306,
2.975987,
-1.339524
],
[
-0.777122,
1.167281,
-0.105652
],
[
-0.832677,
0.635088,
-0.56908
],
[
2.766299,
1.247266,
-3.030961
],
[
5.024457,
-1.007952,
-2.942893
],
[
-1.154593,
3.875988,
1.997393
],
[
-0.58993,
5.543597,
1.921164
],
[
-4.371647,
4.347502,
2.357647
],
[
5.931641,
-2.967401,
-3.396911
],
[
5.400108,
0.812403,
-0.767727
],
[
-1.542172,
1.780453,
-1.835623
],
[
3.821497,
-4.787616,
-4.089917
],
[
0.551499,
1.222313,
-1.829529
],
[
-3.295844,
-1.359572,
0.253867
],
[
-0.634775,
1.831658,
0.609887
],
[
-0.278878,
-0.473559,
-1.68484
],
[
-1.544041,
-1.00945,
3.456098
],
[
0.944017,
0.817701,
1.823719
],
[
1.950986,
-3.570581,
1.295603
],
[
-0.845928,
0.186565,
0.718803
],
[
0.035443,
0.928749,
-0.57143
],
[
-2.890921,
0.918118,
3.421828
],
[
0.991423,
-0.820305,
1.157424
],
[
1.297056,
-1.870483,
-0.062671
],
[
-1.106925,
0.331777,
-0.370956
],
[
-0.53194,
0.178223,
2.014238
],
[
1.469614,
-3.174463,
0.195341
],
[
1.000753,
0.6722,
-1.1188
],
[
-1.063564,
0.297934,
-1.002851
],
[
1.359695,
-2.271296,
0.234418
],
[
-0.385516,
-0.977699,
-0.251959
],
[
0.689787,
-1.40368,
2.260269
],
[
-1.498297,
3.920262,
2.605239
],
[
2.277047,
-1.815935,
-1.875513
],
[
-0.442067,
-2.584061,
-2.273264
],
[
-1.361798,
1.445337,
-0.830013
],
[
-1.577806,
3.798461,
-0.10959
],
[
-1.015537,
-1.180837,
0.445811
],
[
-0.462007,
-3.619011,
-2.802545
],
[
-0.768153,
-1.249261,
0.143889
],
[
-0.824246,
-1.045682,
0.021299
],
[
-0.998283,
2.801231,
3.673769
],
[
4.490435,
-0.749019,
2.943635
],
[
1.775924,
-0.46748,
-0.93415
],
[
-0.741721,
-1.363736,
-1.988141
],
[
2.883653,
-1.225786,
-1.798338
],
[
-0.536938,
0.577686,
1.087306
],
[
-0.375313,
-0.83055,
2.581823
],
[
-2.410277,
-0.834589,
1.913582
],
[
1.000875,
-0.059297,
1.109084
]
] |
[] | null | null | null | null | null | null | 7.451767
| 3.305437
| null |
CO_1324511418755043765499829
|
1324511418755043765499829374315373078879772439357911765683296504661096775522312342975859996920740299491503784867022215390482897804303833216222748195510478
|
5020517535125128191675932086656964867756204413587313182732949193222715706103673968372712663902167470871979492260138277863050958147159882445749712738906929
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.65023,
3.22373,
9.08532
],
[
1.4324,
7.62252,
0.15812
],
[
4.52627,
4.44796,
2.83634
],
[
5.26498,
6.15749,
-0.01115
],
[
0.82698,
-0.32869,
8.53829
],
[
0.36855,
9.08075,
5.3205
],
[
9.1421,
5.09377,
8.73357
],
[
1.29339,
4.05523,
3.04428
],
[
3.41828,
8.25576,
5.25943
],
[
8.15057,
2.92943,
6.45002
],
[
3.1155,
0.08687,
0.72574
],
[
7.80336,
1.15584,
0.90428
],
[
0.73038,
1.88381,
1.15875
],
[
6.92807,
7.45028,
8.84927
],
[
0.9576,
7.10738,
3.34132
],
[
5.56026,
3.71765,
5.51813
],
[
0.71275,
1.75497,
5.14244
],
[
4.01776,
1.38282,
5.0812
],
[
4.63426,
6.47037,
7.3879
],
[
5.23843,
1.60515,
2.23592
],
[
3.87267,
6.99229,
6.13899
],
[
9.51877,
2.32025,
6.04403
],
[
0.77883,
7.53418,
1.76858
],
[
6.95503,
1.20468,
2.301
],
[
8.24577,
6.44834,
8.44822
],
[
5.80017,
4.69733,
-0.4084
],
[
4.38849,
1.48648,
3.52594
],
[
5.22508,
4.60312,
4.19099
],
[
4.20058,
-0.11912,
5.40379
],
[
4.77492,
5.69414,
1.55036
],
[
0.64103,
2.9065,
4.0025
],
[
0.07165,
7.80117,
4.3682
],
[
0.35347,
8.06747,
8.89041
],
[
7.03578,
2.50831,
0.1846
],
[
2.95922,
4.15993,
3.2103
],
[
1.09539,
3.47704,
1.43853
],
[
0.52052,
5.55984,
3.2813
],
[
9.31524,
1.28903,
1.50825
],
[
2.98456,
8.262,
0.5655
],
[
2.01346,
1.02358,
1.62149
],
[
7.65549,
9.55975,
-0.56003
],
[
3.80266,
6.27068,
8.71354
],
[
5.45475,
4.84961,
6.6727
],
[
9.67117,
-0.26773,
6.95491
],
[
4.43634,
0.97221,
1.05595
],
[
1.12708,
6.00055,
-0.26916
],
[
5.38838,
3.15954,
2.12777
],
[
8.48082,
4.6872,
-0.39875
],
[
4.49269,
2.67296,
6.13031
],
[
1.95952,
8.97639,
5.87494
],
[
0.18581,
0.37098,
4.64584
],
[
9.11643,
4.21211,
7.03081
],
[
2.33991,
-0.1495,
8.87232
],
[
2.26974,
1.69808,
5.58255
],
[
0.29507,
1.08335,
9.48875
],
[
7.02206,
3.2337,
5.30645
],
[
2.66492,
7.46274,
3.8342
],
[
5.97818,
7.51697,
7.40263
],
[
6.56542,
7.16933,
0.03446
],
[
6.90536,
2.59062,
7.56963
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6218"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5794544248897242026324298
|
5794544248897242026324298472655873490405293334520987000846529577032429705825934667028216275717683427771721958144565223247915600854170126542724574671424591
| 2025-04-16T18:40:35
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.671488
|
[
[
-0.080567,
-2.026256,
0.947811
],
[
2.633867,
3.772877,
-2.376009
],
[
0.460848,
-1.176053,
-2.04565
],
[
2.672799,
-0.669975,
0.144922
],
[
2.149761,
-3.39357,
-3.377739
],
[
-1.12387,
-2.237135,
2.680441
],
[
-1.191461,
2.117069,
1.431575
],
[
-1.251268,
2.689713,
-0.606169
],
[
-1.688994,
-2.688808,
2.068193
],
[
-0.840003,
0.433544,
1.957539
],
[
2.202235,
-1.966549,
-0.887832
],
[
-1.182089,
-0.501283,
-2.507812
],
[
0.665261,
-3.417135,
-2.16268
],
[
-2.812335,
-1.976808,
-0.983425
],
[
0.911393,
3.731821,
-0.183457
],
[
1.810313,
-0.045925,
5.483715
],
[
-1.161211,
4.992914,
-0.511155
],
[
-0.454075,
3.524756,
1.945848
],
[
0.776489,
-0.802829,
-4.131599
],
[
-1.454843,
-1.639993,
-2.348554
],
[
-1.467301,
4.133731,
-1.905543
],
[
0.067184,
0.614304,
1.172901
],
[
-1.328002,
-2.770363,
2.801035
],
[
-1.646193,
-0.157343,
2.254836
],
[
0.455898,
-1.91951,
1.000998
],
[
-1.105174,
2.236929,
-1.377237
],
[
0.749056,
-1.735581,
-1.504643
],
[
1.878617,
0.142288,
3.226175
],
[
1.335654,
-1.25087,
0.120008
],
[
-0.302927,
1.155194,
-1.517953
],
[
-1.28296,
-2.230731,
1.149989
],
[
-0.231687,
1.638709,
1.299673
],
[
1.538787,
-0.79093,
0.451019
],
[
0.596268,
1.565835,
-1.754264
],
[
2.466571,
1.005185,
-0.718934
],
[
-0.576875,
0.571234,
0.530127
],
[
0.281708,
-1.412127,
-0.688985
],
[
-0.159053,
-0.033911,
1.794613
],
[
-2.52323,
1.009327,
0.334315
],
[
-1.996614,
2.160006,
-1.056421
],
[
-0.353108,
2.272328,
1.540582
],
[
0.345153,
-1.022515,
1.842704
],
[
-1.033557,
1.008589,
-0.857902
],
[
2.400076,
0.317841,
-1.238107
],
[
-0.225115,
0.946904,
2.10097
],
[
0.222168,
-2.777362,
-1.120487
],
[
-0.0951,
-0.690533,
0.132026
],
[
0.043261,
1.412444,
0.062382
],
[
-0.627769,
-0.035108,
-0.817296
],
[
1.583656,
-1.311607,
-1.150458
],
[
-0.157877,
-4.430441,
-0.24551
],
[
-0.010502,
-0.349087,
-0.144723
],
[
-1.881317,
-0.31487,
-0.44458
],
[
2.706924,
-0.126793,
-0.777112
],
[
-0.102113,
4.260541,
2.287598
],
[
-0.510677,
0.869856,
-0.813404
],
[
-0.247388,
-0.458147,
0.085606
],
[
0.283694,
0.178708,
0.517169
],
[
0.019192,
-1.881658,
-0.009429
],
[
-0.154382,
-0.51039,
-1.130227
]
] |
[] | null | null | null | null | null | null | 5.774987
| 2.725058
| null |
CO_2113021011813309807398486
|
2113021011813309807398486384097294516646738894731540031170561483514925211791437367838390151697854408613271625422429935269343396955893126578098418680734400
|
9632847493802452885549620168930466379205267840074785616971561008931577383215295621916292372006277552404567242508520324658057280808541528643728968673392778
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.91587,
3.71015,
-0.41919
],
[
1.48142,
7.57847,
0.73624
],
[
4.62718,
4.24925,
2.91905
],
[
5.67121,
5.95604,
0.57019
],
[
0.39811,
-0.43161,
9.35268
],
[
0.36142,
8.79121,
5.66307
],
[
9.43971,
5.05727,
8.55291
],
[
1.68272,
3.68191,
3.08604
],
[
3.30503,
7.96169,
5.70352
],
[
8.51082,
3.19584,
6.43895
],
[
3.1688,
0.11084,
1.03832
],
[
8.22624,
0.92092,
1.21524
],
[
0.89618,
1.71816,
1.65934
],
[
7.67278,
7.90856,
-0.70353
],
[
1.34923,
6.74298,
3.69064
],
[
5.56026,
3.71765,
5.51813
],
[
0.85796,
1.56869,
5.30331
],
[
3.9908,
0.99486,
5.27823
],
[
5.01515,
6.01121,
7.81928
],
[
5.57429,
1.47377,
2.47918
],
[
3.90162,
6.46047,
6.69432
],
[
9.7049,
2.37307,
5.7284
],
[
1.39891,
7.75885,
2.30144
],
[
7.03249,
0.74503,
2.26998
],
[
8.43716,
6.45314,
8.49977
],
[
6.74952,
4.55263,
0.39504
],
[
4.58873,
1.2954,
3.82074
],
[
4.91136,
4.70297,
4.38472
],
[
4.13439,
9.31902,
5.37322
],
[
4.89138,
5.52649,
1.97841
],
[
1.02292,
2.6678,
4.05476
],
[
0.18932,
7.36267,
4.67268
],
[
0.48517,
8.75069,
0.0523
],
[
7.76873,
2.30895,
0.53444
],
[
3.21231,
3.48579,
3.20486
],
[
1.37665,
3.23943,
1.53418
],
[
1.13214,
5.20005,
3.45044
],
[
9.60393,
1.06389,
2.02301
],
[
3.1778,
8.15629,
0.52045
],
[
2.21142,
0.66367,
2.25563
],
[
8.11764,
9.38936,
-0.41923
],
[
4.28119,
5.61095,
9.18815
],
[
5.66199,
4.58552,
7.04797
],
[
9.51864,
8.88314,
6.95227
],
[
4.72121,
0.72141,
1.12268
],
[
1.11455,
6.36609,
-0.19216
],
[
5.67131,
3.10555,
2.39722
],
[
9.38775,
4.43059,
-0.27358
],
[
4.80518,
2.29497,
6.02145
],
[
1.84919,
8.6711,
6.35308
],
[
-0.06004,
0.30979,
5.2911
],
[
9.39368,
4.54411,
7.01003
],
[
2.14285,
-0.05492,
9.48833
],
[
2.33497,
1.26827,
5.76322
],
[
0.1853,
1.3785,
0.0691
],
[
7.21568,
3.26511,
5.41773
],
[
2.83203,
7.19349,
4.33219
],
[
6.10824,
7.20584,
7.99159
],
[
6.68376,
7.36266,
0.60164
],
[
7.70797,
2.77261,
7.9034
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6891"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5795818849901345594131532
|
5795818849901345594131532048003580865978684124091668572610648274156316103998972297669193178719981246546032049554260550971571648723725279491433350774192373
| 2025-04-16T17:19:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.775641
|
[
[
-1.279115,
-3.190711,
2.764534
],
[
-2.209906,
-1.365577,
-0.52022
],
[
1.860606,
-0.303808,
-2.137271
],
[
-0.224469,
-0.036306,
5.777201
],
[
0.599901,
-0.439347,
0.60434
],
[
-2.930644,
-0.254437,
1.139359
],
[
1.775699,
3.415212,
-0.439047
],
[
-2.043934,
-1.37221,
0.137088
],
[
-1.573528,
-3.936083,
-1.115044
],
[
-0.969924,
3.29505,
-3.346994
],
[
0.189515,
0.4148,
2.642077
],
[
1.950125,
0.093313,
-2.295413
],
[
-0.977536,
2.831383,
1.256496
],
[
0.119285,
0.699678,
-1.384614
],
[
-3.51157,
-4.351039,
0.722814
],
[
0.4992,
1.081628,
1.533184
],
[
0.134028,
0.895914,
-4.634599
],
[
-4.94035,
-0.600974,
1.284912
],
[
-2.361851,
2.996969,
-0.489348
],
[
-1.851914,
1.079646,
0.771359
],
[
2.631985,
-3.888586,
1.895726
],
[
0.238551,
-0.860563,
0.638581
],
[
0.730827,
0.572933,
1.358937
],
[
-2.882826,
0.238665,
-1.062678
],
[
3.039597,
-1.459234,
-0.242313
],
[
-1.657039,
1.119779,
1.101999
],
[
1.134047,
-1.803373,
-2.449003
],
[
-0.183399,
-2.495743,
1.2905
],
[
1.839302,
5.268671,
-0.372309
],
[
0.01746,
0.746496,
-1.429187
],
[
0.762681,
-1.012619,
1.709847
],
[
1.457513,
1.230731,
0.545763
],
[
1.660595,
-0.15398,
-0.488202
],
[
-0.23564,
1.689721,
-1.632342
],
[
-2.476827,
0.839014,
1.451908
],
[
0.06169,
0.202469,
0.47804
],
[
0.835592,
0.243083,
-1.81079
],
[
1.486712,
-0.557654,
-1.29173
],
[
1.024804,
1.864478,
0.87555
],
[
3.076265,
-2.841399,
-1.537764
],
[
-0.653271,
0.959854,
1.270546
],
[
-1.866316,
1.875256,
-2.896047
],
[
0.283399,
0.355805,
-1.550828
],
[
0.564915,
-0.207388,
-0.425039
],
[
1.520799,
-1.074141,
2.308883
],
[
-2.002266,
1.080877,
0.596412
],
[
1.302442,
0.794387,
0.725912
],
[
0.749466,
-0.382857,
-0.080405
],
[
-1.25448,
-1.070405,
-0.141135
],
[
2.726419,
0.92371,
-0.339795
],
[
-0.636476,
1.332778,
-0.203171
],
[
-2.081546,
-2.757034,
0.539667
],
[
-3.306403,
1.486921,
-2.82428
],
[
4.082309,
0.042442,
1.035712
],
[
0.336319,
-1.674207,
-1.340663
],
[
3.951566,
-0.412775,
0.092406
],
[
0.751953,
1.220934,
1.966847
],
[
-0.015289,
0.448474,
0.658301
],
[
-0.602975,
-1.18796,
-0.402726
],
[
1.326809,
-1.656157,
-0.317429
]
] |
[] | null | null | null | null | null | null | 5.781674
| 2.814413
| null |
CO_1001546834956307406834624
|
10015468349563074068346248315628247702808615318849403330077773187633723848164963270112512077904492792419195844127286987620763192646628337532145712791037556
|
4303347268874820246973105646295800338237123941826930590514358926869405240280435087502515098048275795586475538102382224077660579825926518329889478451861148
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.51325,
2.83718,
-0.13591
],
[
0.90151,
7.12566,
0.51769
],
[
4.40724,
3.73425,
2.89244
],
[
5.32585,
5.00715,
0.11096
],
[
-0.06064,
9.12698,
8.86971
],
[
0.12542,
8.49872,
5.78856
],
[
8.68218,
4.45989,
9.24131
],
[
1.35899,
3.75498,
3.62723
],
[
2.76933,
8.00718,
5.86461
],
[
8.0829,
2.66689,
7.15757
],
[
2.44767,
9.27258,
0.67998
],
[
7.45692,
0.30781,
2.01932
],
[
0.19169,
1.29019,
2.04651
],
[
6.82433,
7.30733,
-0.05618
],
[
1.03557,
7.07895,
3.60208
],
[
5.56026,
3.71765,
5.51813
],
[
0.65921,
1.70083,
6.07346
],
[
3.86068,
1.16384,
5.88662
],
[
4.70568,
5.8552,
7.61742
],
[
4.88563,
0.71577,
2.88781
],
[
3.62705,
6.97479,
6.69945
],
[
9.37006,
1.95225,
6.56081
],
[
0.42317,
7.03517,
2.07011
],
[
6.4486,
0.13718,
3.28408
],
[
7.89437,
6.18286,
-0.44173
],
[
6.28822,
3.81539,
-0.40136
],
[
4.01177,
0.94346,
4.32979
],
[
5.31917,
4.54253,
4.04858
],
[
3.63493,
9.28465,
5.95698
],
[
4.49577,
4.49566,
1.48651
],
[
0.53585,
2.85287,
4.76978
],
[
9.62444,
7.41725,
4.15416
],
[
9.88264,
8.22176,
-0.55144
],
[
7.1845,
1.52876,
0.93218
],
[
2.96126,
3.41635,
3.38811
],
[
0.7096,
2.86319,
2.29139
],
[
1.03034,
5.33003,
4.06361
],
[
8.85122,
0.84558,
2.68226
],
[
2.43802,
7.57542,
0.51837
],
[
1.35055,
0.26053,
2.3934
],
[
7.43862,
8.69552,
0.50875
],
[
4.07421,
4.82885,
8.79688
],
[
5.47623,
4.84754,
6.6942
],
[
9.37548,
8.97952,
6.95408
],
[
3.95439,
0.16988,
1.54857
],
[
0.70673,
5.59003,
-0.10047
],
[
4.93319,
2.24529,
2.39715
],
[
8.69069,
3.82323,
0.36164
],
[
4.60864,
2.55759,
6.20245
],
[
1.23964,
7.60312,
6.50941
],
[
0.57406,
0.08235,
5.59603
],
[
8.78547,
4.19523,
7.61628
],
[
1.71011,
9.13877,
9.12406
],
[
2.20054,
1.68027,
6.34685
],
[
9.84713,
1.16628,
0.05169
],
[
6.88884,
2.94031,
5.93724
],
[
2.4608,
7.62609,
4.08931
],
[
5.68462,
6.92434,
8.36186
],
[
5.83567,
6.47454,
0.89758
],
[
7.22473,
1.86092,
8.23198
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7843"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5795681641431813581385875
|
5795681641431813581385875762128381715692419480250092702055067108587501937775654536217884487761988074119233366647260510989804765876650198610930454665395112
| 2025-04-16T19:00:55
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.501222
|
[
[
-0.189164,
-0.88824,
0.886417
],
[
-0.597238,
-1.306548,
-0.997932
],
[
1.555048,
3.181813,
-3.577206
],
[
-2.540448,
-0.516279,
-1.23786
],
[
0.377216,
-1.207852,
0.263628
],
[
0.759539,
-2.649466,
-0.251252
],
[
3.833479,
4.568204,
-5.237546
],
[
-2.709367,
6.393827,
-2.686505
],
[
1.408622,
2.013206,
-3.370028
],
[
-1.084858,
-4.974893,
0.953853
],
[
-1.020743,
-1.205459,
-0.707341
],
[
2.410759,
-3.980844,
-0.826103
],
[
1.963764,
0.189064,
-2.160987
],
[
2.717019,
-2.731319,
-0.268395
],
[
1.910106,
-2.041846,
3.466072
],
[
0.013911,
-0.910448,
3.328337
],
[
1.885287,
-0.444523,
3.788345
],
[
-0.565061,
-1.555545,
2.03003
],
[
0.864775,
1.176142,
1.543501
],
[
-0.902171,
-1.757846,
-1.830837
],
[
-1.782962,
0.659092,
-1.20532
],
[
1.842432,
-1.908983,
-3.090966
],
[
-0.012692,
1.897581,
-1.055121
],
[
2.465573,
0.680122,
0.82721
],
[
-3.463634,
2.059309,
0.384916
],
[
0.818604,
-0.73814,
-0.461292
],
[
-1.577327,
0.809277,
0.395063
],
[
-0.310306,
-0.396623,
-1.183232
],
[
-0.25968,
-0.322418,
-0.059704
],
[
2.114904,
-1.621357,
0.707632
],
[
-0.276651,
1.244933,
-1.167648
],
[
-1.582012,
1.718736,
-1.046876
],
[
0.379659,
4.058497,
-0.396785
],
[
0.542583,
2.466372,
-1.160526
],
[
0.854741,
-0.912706,
2.217489
],
[
-0.55938,
-0.703836,
3.940797
],
[
0.056497,
-2.803289,
0.215411
],
[
-1.862124,
0.730804,
1.030112
],
[
-0.221038,
2.703358,
0.865721
],
[
0.33348,
-0.164267,
-0.448368
],
[
-0.580881,
0.147461,
-0.147008
],
[
0.211141,
-0.766127,
1.896659
],
[
0.644698,
-1.087135,
0.597311
],
[
1.05028,
-0.070968,
2.237594
],
[
-2.333821,
1.622949,
1.522638
],
[
-1.097431,
-2.160858,
0.536092
],
[
0.137232,
-1.217757,
-0.172201
],
[
-2.47466,
-5.264308,
1.940602
],
[
0.456843,
3.018975,
-2.152008
],
[
-1.6999,
1.292161,
2.524741
],
[
-2.65478,
-3.213387,
-0.580991
],
[
-0.261316,
3.159897,
2.800892
],
[
-1.495917,
0.02927,
-0.264095
],
[
1.453828,
1.880299,
-0.478504
],
[
-0.658571,
-3.230126,
-1.941342
],
[
-0.239092,
1.211329,
0.962664
],
[
0.19339,
-0.539621,
-0.337003
],
[
0.869262,
0.758872,
0.802025
],
[
0.798232,
2.046611,
-0.954025
],
[
0.067631,
1.584188,
-1.218258
]
] |
[] | null | null | null | null | null | null | 7.936998
| 2.873491
| null |
CO_1375114640142703835661268
|
1375114640142703835661268496556907401056301489489512526492480901453603173240852195620666959056804834305705766974955559927569793570240025495672463340528473
|
12443508082600199187626449272670405361841229040368999524802262581454430346751773180213247670025636332735845553159176261115031958535614210741732526879207862
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.43445,
4.1099,
-0.30199
],
[
1.30214,
8.09183,
0.30929
],
[
4.00618,
4.43562,
2.94122
],
[
5.07143,
6.078,
0.50091
],
[
0.56759,
0.20608,
8.84674
],
[
0.30214,
-0.27158,
5.94618
],
[
8.85325,
5.59839,
9.18939
],
[
1.017,
4.09919,
3.11542
],
[
2.90054,
8.05938,
5.617
],
[
8.22138,
3.94734,
6.743
],
[
3.16553,
0.33197,
0.72489
],
[
7.51654,
1.44359,
1.39965
],
[
0.558,
1.97413,
1.4175
],
[
6.79865,
8.25363,
-0.36818
],
[
0.79119,
7.41486,
3.32027
],
[
5.56026,
3.71765,
5.51813
],
[
0.50061,
2.487,
5.58568
],
[
3.73722,
1.28219,
5.39223
],
[
4.62884,
6.13287,
7.48893
],
[
4.94824,
1.68864,
2.48451
],
[
3.73307,
7.05384,
6.54941
],
[
9.64694,
3.1307,
6.52537
],
[
0.81049,
8.02616,
1.86996
],
[
6.50278,
1.42645,
2.65656
],
[
8.43645,
7.50318,
-0.52803
],
[
6.05251,
4.83718,
0.16868
],
[
4.33077,
1.13603,
3.8471
],
[
4.99535,
4.46865,
4.21587
],
[
3.92741,
-0.29082,
5.89166
],
[
3.96576,
5.7688,
1.73417
],
[
0.28631,
3.35542,
4.29712
],
[
-0.09311,
8.07286,
4.56959
],
[
0.15916,
8.39971,
9.01789
],
[
7.19566,
2.64956,
0.48205
],
[
2.50011,
4.50931,
3.28664
],
[
0.86071,
3.61316,
1.51928
],
[
0.40982,
5.84775,
3.13349
],
[
9.22044,
1.24919,
1.61639
],
[
2.9188,
8.35993,
0.18919
],
[
1.94796,
1.05215,
1.77394
],
[
7.28823,
-0.02197,
0.60054
],
[
3.89527,
5.68268,
8.85477
],
[
5.23869,
4.98318,
6.54504
],
[
9.64911,
0.18422,
6.98371
],
[
4.74658,
0.60503,
1.12096
],
[
0.85336,
6.66197,
-0.30686
],
[
4.46065,
3.17561,
2.04943
],
[
8.65739,
5.1621,
0.26462
],
[
4.88794,
2.19373,
6.19185
],
[
1.61329,
8.85766,
6.03264
],
[
0.23201,
1.05051,
4.98021
],
[
8.79816,
5.20483,
7.41962
],
[
2.33232,
0.2626,
9.12315
],
[
2.1575,
1.8564,
5.85227
],
[
0.17157,
1.631,
9.69914
],
[
7.2232,
3.52546,
5.4393
],
[
2.342,
7.50461,
4.13045
],
[
5.72955,
7.24257,
8.08714
],
[
5.99484,
7.34832,
0.84625
],
[
7.42499,
3.0742,
8.10313
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8717"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5814352467665724561090384
|
5814352467665724561090384770780811072056514613533719534751677680798288619744668695032350954383202894845131677486449098555017377643929724544372540065997549
| 2025-04-16T17:45:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.572854
|
[
[
-0.243862,
3.34981,
-3.238085
],
[
-2.937134,
-0.370268,
2.06208
],
[
-1.700761,
-1.672665,
-0.068957
],
[
-1.998203,
-4.568405,
-3.903065
],
[
2.315516,
3.644613,
1.014655
],
[
2.77971,
1.472239,
-2.052333
],
[
-1.443781,
-1.241289,
-3.458111
],
[
0.85414,
1.829464,
-0.946778
],
[
3.487093,
-1.297296,
0.789194
],
[
-0.806686,
2.745088,
0.791539
],
[
-4.135592,
-1.02862,
0.769434
],
[
3.371291,
-2.981816,
-0.287455
],
[
-0.793899,
2.83855,
-0.611268
],
[
2.782329,
-0.224935,
-1.453422
],
[
-1.207814,
0.00817,
0.679258
],
[
0.421773,
-3.430977,
-0.189516
],
[
2.641727,
-3.096603,
1.312839
],
[
-3.389497,
0.236135,
-0.321711
],
[
-2.914172,
2.792786,
1.935336
],
[
-1.287262,
1.503288,
2.22678
],
[
-2.465248,
1.593426,
-0.798648
],
[
-1.321357,
-0.601019,
-0.983759
],
[
1.981657,
1.185624,
-0.250678
],
[
2.366648,
-1.549726,
1.199252
],
[
-0.447701,
2.527588,
-0.178505
],
[
-0.364539,
1.457556,
2.536689
],
[
0.056527,
0.878341,
3.664162
],
[
-0.569414,
0.829056,
0.40623
],
[
-2.332336,
0.127311,
0.390671
],
[
2.325664,
1.55697,
1.83122
],
[
-0.534885,
-1.136789,
1.547137
],
[
2.828624,
-1.789647,
-1.849861
],
[
0.69579,
-2.69203,
1.766363
],
[
-1.440937,
-0.779712,
-0.434812
],
[
0.853879,
0.381331,
-1.50119
],
[
0.912935,
-0.49648,
-1.133262
],
[
0.196776,
-0.340236,
-0.245818
],
[
-3.432878,
-1.009706,
1.738902
],
[
-0.417817,
-0.668181,
-1.635198
],
[
3.389422,
-1.900315,
-0.803966
],
[
-1.846708,
1.186335,
0.118836
],
[
2.727496,
-0.345264,
-0.699449
],
[
2.142873,
-2.696047,
0.508801
],
[
-0.904209,
0.429339,
2.62855
],
[
2.960628,
-1.146112,
-2.216016
],
[
5.082752,
2.220657,
0.717188
],
[
-0.998332,
1.580603,
-1.40781
],
[
-0.113808,
-1.409867,
0.033922
],
[
0.120212,
1.609289,
-0.6244
],
[
-0.594609,
-0.943935,
-0.267738
],
[
-0.755671,
1.214915,
-0.040666
],
[
-0.634979,
-2.174581,
1.509077
],
[
-1.786244,
-0.639137,
-0.685593
],
[
-0.778203,
0.974176,
-1.160039
],
[
-0.068795,
-0.635702,
-1.7298
],
[
0.060022,
0.998888,
1.928915
],
[
-2.251488,
1.277617,
-0.780472
],
[
0.189555,
-1.004743,
0.887056
],
[
-1.287189,
1.38844,
2.822143
],
[
0.682691,
0.027593,
-1.889966
]
] |
[] | null | null | null | null | null | null | 6.332224
| 2.875379
| null |
CO_8791088197806295524960151
|
8791088197806295524960151868878671569764858482005800258002625157200555481886942043143552183996279927522629257381459455052506602665458712326346566032673625
|
11667176691806624721585049294762835594403642378474075832726690117074335918371319057595196343091751248920399017067808652014437781689056305992072813068863034
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.86941,
2.89665,
0.01434
],
[
0.34881,
7.08916,
1.22842
],
[
3.9138,
3.80788,
2.85048
],
[
4.52685,
5.21776,
0.27882
],
[
-0.39841,
8.79076,
9.17832
],
[
-0.26407,
8.69299,
6.30469
],
[
8.48766,
5.13412,
-0.15032
],
[
0.84315,
3.67426,
3.86584
],
[
2.64888,
8.02263,
5.92704
],
[
8.108,
2.86728,
7.32332
],
[
2.07118,
9.31005,
1.15126
],
[
6.99956,
0.52892,
1.93067
],
[
9.90527,
1.22722,
1.8109
],
[
6.326,
7.41031,
0.02692
],
[
0.34554,
6.78919,
4.21536
],
[
5.56026,
3.71765,
5.51813
],
[
0.60307,
1.864,
6.3556
],
[
3.81561,
0.95791,
5.77166
],
[
4.48678,
5.82961,
7.52158
],
[
4.35482,
0.87789,
2.79457
],
[
3.60341,
6.95884,
6.80015
],
[
-0.24415,
2.54774,
7.62178
],
[
9.56525,
6.99488,
2.39577
],
[
5.88023,
0.68539,
3.03247
],
[
7.44718,
6.24134,
0.14142
],
[
5.13394,
3.23441,
9.39053
],
[
3.47325,
0.81106,
4.10864
],
[
5.25765,
3.91175,
3.86737
],
[
4.03149,
9.124,
5.60386
],
[
3.42235,
4.45204,
1.29111
],
[
0.51717,
2.86886,
5.15475
],
[
9.10525,
7.50279,
4.9735
],
[
9.54018,
8.04429,
-0.23272
],
[
6.74788,
1.56248,
0.78244
],
[
2.51604,
3.76106,
3.80249
],
[
0.0441,
2.89253,
2.69069
],
[
0.26818,
5.16477,
4.25135
],
[
8.53932,
0.7876,
2.43182
],
[
1.79767,
7.73278,
1.66705
],
[
1.05304,
0.40066,
2.73087
],
[
7.01161,
8.71284,
0.74254
],
[
3.35794,
5.18393,
8.76326
],
[
4.82436,
5.08676,
6.11585
],
[
9.00741,
8.57904,
7.31714
],
[
3.53325,
9.51083,
1.52089
],
[
9.86087,
5.45785,
0.47128
],
[
4.30402,
2.33968,
2.22429
],
[
7.88252,
3.93684,
0.76595
],
[
4.88557,
2.15032,
6.05117
],
[
1.38016,
8.61848,
6.73365
],
[
-0.1105,
0.36749,
6.08134
],
[
8.24086,
4.46834,
8.01867
],
[
1.73743,
9.51872,
-0.41736
],
[
2.30781,
1.36642,
6.59821
],
[
9.68191,
0.94338,
0.22138
],
[
7.17822,
3.13941,
5.79467
],
[
2.02044,
7.03016,
4.71679
],
[
5.5293,
6.91258,
8.3174
],
[
5.24507,
6.50369,
0.77587
],
[
7.27439,
2.00143,
8.50359
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1656"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5814309617724508319160394
|
5814309617724508319160394610049736644315534074246599671424302767750007378359260521987222371034465255812101228307627484363246169863735895389716993296979942
| 2025-04-16T17:55:11
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.814219
|
[
[
-0.654714,
-1.719467,
3.096043
],
[
2.027529,
0.835167,
1.776009
],
[
1.074157,
-3.460425,
-3.287852
],
[
1.990719,
-0.479633,
-0.242255
],
[
5.626841,
-4.216187,
1.036077
],
[
3.721018,
1.087572,
2.783414
],
[
0.904265,
4.056183,
-1.408908
],
[
-1.51294,
-0.128769,
0.494141
],
[
-3.988166,
-2.236318,
-0.932817
],
[
-2.110867,
4.572772,
0.033242
],
[
1.275597,
-3.547556,
-4.45383
],
[
0.598368,
4.673056,
0.480307
],
[
3.692587,
1.518321,
3.165843
],
[
0.690938,
0.016134,
5.050947
],
[
2.208759,
1.54422,
-0.742144
],
[
-1.405338,
0.587961,
-2.031862
],
[
2.238705,
0.432694,
-2.480688
],
[
-1.682842,
-6.724663,
-2.680897
],
[
1.661422,
1.317587,
1.702869
],
[
-2.077549,
1.513545,
0.04313
],
[
1.59372,
-0.292826,
0.215466
],
[
0.686019,
-2.70591,
-0.112691
],
[
0.551509,
-1.705966,
-1.060747
],
[
-1.486675,
0.143127,
1.721722
],
[
3.75536,
-2.125612,
-1.789836
],
[
-0.997981,
2.792055,
-0.641457
],
[
-0.132426,
-0.360151,
0.658981
],
[
1.38692,
0.748851,
5.01988
],
[
1.902957,
2.86096,
0.313374
],
[
0.580983,
0.981721,
-0.672616
],
[
-0.349915,
0.66394,
-1.610643
],
[
-1.707131,
-2.861201,
-2.169098
],
[
-1.500745,
3.688991,
-3.183853
],
[
0.525187,
-0.659844,
0.374525
],
[
0.045649,
-0.925716,
0.673353
],
[
0.213817,
-0.686011,
0.05427
],
[
-0.999988,
-1.636741,
-0.019426
],
[
0.647868,
-1.906037,
-0.83463
],
[
-2.307527,
-1.259995,
-1.303519
],
[
-5.853226,
3.338586,
1.903407
],
[
-0.412405,
-3.181415,
-2.623943
],
[
0.105382,
1.246017,
0.03671
],
[
-0.712429,
-0.339975,
-1.370582
],
[
-1.070514,
0.222658,
0.490127
],
[
0.302452,
-0.539085,
0.36427
],
[
-0.213761,
0.108925,
1.016905
],
[
-0.31898,
2.210275,
-0.186578
],
[
-3.069684,
-3.190969,
-0.444561
],
[
3.366937,
4.097741,
1.575873
],
[
0.745108,
1.241271,
-3.967615
],
[
-1.792108,
1.019771,
0.75474
],
[
-1.472045,
-0.130932,
0.786197
],
[
-2.206118,
-0.067443,
2.386072
],
[
0.133972,
1.0483,
0.982159
],
[
-0.59223,
1.134204,
0.799223
],
[
2.394923,
-1.146313,
0.222886
],
[
-0.785619,
-0.295664,
2.456592
],
[
-3.498246,
-0.972656,
-2.737453
],
[
-1.814825,
-0.691586,
0.072828
],
[
0.053771,
0.489019,
0.41102
]
] |
[] | null | null | null | null | null | null | 7.432379
| 3.11591
| null |
CO_8284825801876567735383470
|
8284825801876567735383470441567552338604324436687218555774469077899622428918283490451432368818472174703364329970123474108099157196344381770314453899124994
|
6333105211250667658241296327368651752162853227272688989081228868089954621564480556120693844158519722898405196935318411433242966582841641543816408479180523
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.07348,
2.7661,
8.98469
],
[
0.98314,
7.71231,
0.35648
],
[
4.29994,
4.16204,
2.70132
],
[
5.17107,
5.48441,
-0.04393
],
[
-0.08152,
-0.31008,
8.64786
],
[
-0.20342,
8.7375,
5.45621
],
[
8.92589,
4.82059,
8.70446
],
[
1.12941,
3.96854,
2.842
],
[
2.61156,
8.10683,
5.55988
],
[
8.405,
2.89834,
6.46157
],
[
2.6743,
0.36681,
0.61768
],
[
7.41479,
0.59,
0.69366
],
[
-0.00199,
1.76016,
1.01513
],
[
6.58337,
7.09076,
8.75446
],
[
0.60844,
7.13531,
3.33343
],
[
5.56026,
3.71765,
5.51813
],
[
0.60362,
1.77846,
5.1146
],
[
3.7286,
1.27701,
5.16166
],
[
4.33089,
5.99625,
7.18872
],
[
5.10434,
1.04889,
2.29455
],
[
3.1834,
6.72659,
6.29217
],
[
-0.22983,
2.47845,
6.28681
],
[
0.30401,
7.99179,
1.93487
],
[
6.43675,
0.22316,
1.88691
],
[
7.65605,
5.9537,
8.77324
],
[
6.12148,
4.04512,
-0.39027
],
[
4.45833,
0.69806,
3.76469
],
[
5.08799,
4.44566,
4.00268
],
[
3.43998,
-0.32441,
5.92195
],
[
4.44536,
5.05367,
1.35394
],
[
0.46737,
3.05423,
4.08643
],
[
9.51816,
7.49966,
4.12571
],
[
-0.15788,
8.03896,
9.19709
],
[
6.97414,
1.81941,
-0.31683
],
[
2.71996,
4.11601,
2.85158
],
[
0.58164,
3.28009,
1.46448
],
[
0.74778,
5.58015,
3.01492
],
[
8.63882,
1.49458,
1.50913
],
[
2.63252,
8.48157,
0.55313
],
[
1.46668,
0.83758,
1.43131
],
[
7.71876,
9.0136,
-0.48216
],
[
3.79369,
5.1407,
8.53356
],
[
5.40064,
4.86774,
6.66571
],
[
8.98567,
9.292,
6.34266
],
[
4.11956,
0.9473,
0.95679
],
[
0.71562,
6.19059,
-0.33249
],
[
5.13508,
2.6562,
2.39982
],
[
8.83112,
4.22393,
-0.24968
],
[
4.55408,
2.35438,
5.84883
],
[
1.05564,
8.09812,
6.56165
],
[
0.40341,
0.14458,
4.9635
],
[
9.15397,
4.25999,
7.16203
],
[
1.8661,
0.02319,
8.79948
],
[
2.22249,
1.68526,
4.90455
],
[
9.34635,
0.91603,
8.97527
],
[
7.12485,
3.42759,
5.40858
],
[
2.1329,
7.68557,
3.89102
],
[
5.60653,
7.29581,
7.57357
],
[
6.10109,
6.87618,
0.09597
],
[
7.44518,
2.14066,
7.50524
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9922"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5817559155856519577207853
|
5817559155856519577207853673826204202919364727951037768209030814338588545340067190801783395758743613841809694733168146055147731097222351985007732364392432
| 2025-04-16T15:41:03
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.144052
|
[
[
1.448366,
-1.29094,
6.46828
],
[
-3.501357,
-0.332542,
0.746534
],
[
-3.072892,
0.449918,
2.215524
],
[
0.028887,
-0.15338,
-2.31472
],
[
-0.437675,
-0.537716,
-0.277168
],
[
-1.585482,
1.950891,
-1.527329
],
[
-0.107212,
-0.566218,
-1.320618
],
[
-2.721108,
2.416846,
0.527156
],
[
-1.898495,
-0.239188,
-1.185468
],
[
2.482478,
-0.470076,
5.497339
],
[
0.247682,
8.11762,
1.784545
],
[
-0.757387,
1.455902,
-4.376086
],
[
-4.640297,
0.569734,
1.625165
],
[
-1.766118,
4.16985,
1.846091
],
[
-0.184159,
2.920494,
1.03726
],
[
1.647997,
-2.03113,
3.353558
],
[
1.264575,
1.354662,
-0.639543
],
[
-3.982092,
-4.238088,
1.913096
],
[
2.327726,
3.223336,
1.303363
],
[
3.217989,
-2.768481,
3.250789
],
[
-0.327061,
-1.747392,
1.20105
],
[
0.230155,
-0.217304,
-0.48817
],
[
-0.740035,
-0.240582,
-1.38659
],
[
-2.179423,
-0.095548,
1.691291
],
[
1.954484,
-4.100212,
0.209125
],
[
-1.899904,
2.673141,
0.63712
],
[
0.840597,
0.851616,
-2.795902
],
[
0.105346,
0.380438,
0.663964
],
[
-0.002433,
3.055779,
-0.496976
],
[
0.264671,
2.136855,
-3.970332
],
[
-0.343071,
-2.28456,
0.658829
],
[
1.296377,
-0.870897,
-0.173085
],
[
3.624357,
-0.272236,
0.017107
],
[
-0.622571,
-1.879412,
1.04551
],
[
3.641855,
-0.861272,
-0.061807
],
[
0.238487,
-2.835359,
-2.349193
],
[
0.592634,
1.422749,
-1.01884
],
[
3.757797,
1.055059,
1.472343
],
[
1.864832,
-5.798841,
0.401895
],
[
1.541564,
-0.399965,
-0.168042
],
[
-1.063986,
-0.40691,
1.109133
],
[
1.499226,
-0.06037,
1.535756
],
[
0.188389,
-0.85091,
-0.907262
],
[
0.877082,
-0.832125,
1.546929
],
[
-3.037409,
-2.861364,
-3.809395
],
[
0.81025,
1.053558,
0.033944
],
[
0.362274,
-0.859025,
-0.35457
],
[
-2.009793,
0.716922,
-0.168335
],
[
1.392862,
3.160948,
-0.216223
],
[
1.53125,
-1.04602,
0.787335
],
[
0.56794,
-0.424411,
1.151206
],
[
-2.056436,
-1.461362,
-2.955591
],
[
-0.653773,
0.857215,
-2.612495
],
[
0.565019,
-0.309522,
0.160857
],
[
2.094169,
0.833355,
-0.595614
],
[
-1.846076,
0.811701,
-0.835279
],
[
-0.476441,
-0.593401,
1.875381
],
[
-2.92529,
-2.732033,
-3.322609
],
[
0.27319,
-0.010614,
-0.475224
],
[
2.069889,
1.042662,
-6.948894
]
] |
[] | null | null | null | null | null | null | 8.315149
| 3.161338
| null |
CO_1287193807225762156883609
|
1287193807225762156883609339405052049266460917582898234554022751730043304901510591837301074926642100804323861033308056521524636226877597418333258022678104
|
73970929089775862797920454713531281848670292537384641598505183993960773868552198132365530958607880282140807379916719696886292423860396844937751153178406
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.2451,
2.93086,
-0.35052
],
[
1.03504,
7.01913,
0.92234
],
[
4.31237,
3.72323,
2.92502
],
[
4.94687,
5.06907,
0.56972
],
[
-0.14931,
8.79078,
8.98289
],
[
0.27516,
8.34635,
5.98582
],
[
9.20699,
5.00851,
-0.32752
],
[
1.29694,
3.18856,
3.84642
],
[
3.23861,
7.90332,
5.71171
],
[
8.02445,
2.95574,
6.90474
],
[
2.49443,
9.22371,
0.69004
],
[
7.40558,
0.21787,
1.61762
],
[
0.21755,
1.12933,
1.92527
],
[
6.91777,
7.02658,
-0.05839
],
[
1.1938,
6.32389,
4.00748
],
[
5.56026,
3.71765,
5.51813
],
[
0.49416,
1.39525,
6.09894
],
[
3.93647,
1.03665,
5.62406
],
[
4.40206,
5.68105,
7.75693
],
[
4.72442,
1.09246,
2.64536
],
[
3.81089,
6.8597,
6.78063
],
[
9.28132,
1.88551,
6.77021
],
[
0.90633,
7.00196,
2.56756
],
[
6.19838,
0.32918,
2.62353
],
[
8.28543,
6.33955,
0.00916
],
[
5.926,
3.77744,
0.08545
],
[
3.90825,
0.74297,
4.06706
],
[
5.14908,
4.36488,
4.13373
],
[
4.28538,
9.10614,
5.59207
],
[
3.97018,
4.81848,
1.89284
],
[
0.56643,
2.77766,
5.20538
],
[
-0.02154,
7.0651,
5.03962
],
[
9.863,
7.9354,
-0.34444
],
[
7.16311,
1.57051,
0.49984
],
[
2.77171,
3.26771,
3.36099
],
[
0.34836,
2.6945,
2.65033
],
[
0.96387,
4.76643,
4.22931
],
[
8.76982,
0.48369,
2.30585
],
[
2.45793,
7.73161,
0.70404
],
[
1.38916,
0.10662,
2.2949
],
[
7.37281,
8.61818,
0.20814
],
[
3.58649,
4.92526,
8.97916
],
[
5.17102,
4.65343,
6.79307
],
[
9.40413,
8.62674,
6.9852
],
[
3.8432,
0.45074,
1.5824
],
[
0.71408,
5.45252,
0.51788
],
[
5.18913,
2.58617,
2.33527
],
[
8.7586,
3.55303,
0.24787
],
[
4.99159,
2.14244,
5.9341
],
[
1.82045,
8.57303,
6.26861
],
[
-0.03047,
-0.04138,
5.53597
],
[
8.88457,
4.22664,
7.97592
],
[
1.48674,
9.04699,
9.19878
],
[
2.31393,
1.36372,
6.15002
],
[
9.57448,
0.73246,
0.02567
],
[
7.25222,
3.43718,
5.60809
],
[
2.7252,
7.096,
4.27083
],
[
5.68047,
6.73736,
8.56075
],
[
5.85877,
6.33052,
1.04864
],
[
6.86568,
2.18926,
8.06623
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8416"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5819501645333149109872567
|
5819501645333149109872567550350072030995995289150595660563544722804960542343380679525079241724345836036996458748240099655064480870749857578594963239719280
| 2025-04-16T20:23:59
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.536246
|
[
[
-0.173033,
0.230536,
0.076345
],
[
2.75762,
-0.870117,
1.163189
],
[
-1.145756,
-6.233086,
4.727986
],
[
2.606752,
2.209454,
-2.915764
],
[
2.964188,
-0.72202,
2.24507
],
[
3.74237,
0.598001,
-0.664615
],
[
-0.081193,
-2.129889,
-2.01483
],
[
-3.911293,
-1.047117,
-1.689064
],
[
2.099653,
-2.042921,
-0.604995
],
[
-1.942166,
-0.225798,
4.579154
],
[
-1.424841,
1.882317,
-2.302618
],
[
5.123188,
-2.657545,
-2.936173
],
[
2.901167,
-1.285507,
1.291223
],
[
-1.379475,
-2.406681,
-0.39682
],
[
0.701946,
-3.039712,
-5.059883
],
[
1.109121,
0.89574,
5.608576
],
[
-2.886657,
0.180599,
-3.483777
],
[
-0.642592,
4.097135,
1.815138
],
[
2.560522,
0.189588,
-1.000746
],
[
-3.357807,
-0.347628,
-0.531556
],
[
-1.627082,
2.02801,
0.120207
],
[
3.095255,
-0.781919,
-1.184644
],
[
0.046709,
-1.074421,
0.151047
],
[
-2.143678,
1.320284,
-0.918934
],
[
1.925224,
0.852107,
-1.055656
],
[
1.144634,
-0.210367,
-0.242964
],
[
0.254693,
1.331643,
-3.425911
],
[
-2.173098,
1.912561,
-3.386739
],
[
-1.198346,
-4.445026,
2.723845
],
[
0.733227,
3.416292,
-2.460889
],
[
1.735842,
2.046684,
2.822261
],
[
-1.969896,
0.030063,
2.23944
],
[
-0.859223,
1.202848,
-1.429225
],
[
-1.789271,
0.142793,
-1.023617
],
[
4.972626,
0.862867,
1.041871
],
[
-0.37293,
2.509479,
2.627007
],
[
1.034826,
0.337368,
-0.083777
],
[
-0.068496,
-1.468893,
0.957148
],
[
-2.093048,
-0.658365,
0.844036
],
[
0.566451,
-1.603832,
0.89271
],
[
0.369797,
3.708551,
1.87437
],
[
-1.088308,
0.671541,
0.585936
],
[
-0.184728,
-1.705954,
-1.3828
],
[
-2.00715,
0.049061,
3.677479
],
[
0.405396,
-0.563553,
1.14602
],
[
-1.585398,
1.75818,
0.73858
],
[
0.802335,
-0.168836,
0.780185
],
[
0.929713,
0.364552,
1.726928
],
[
-1.296215,
-0.114919,
-0.974402
],
[
-1.501674,
0.128911,
-0.457685
],
[
-0.524829,
-0.635936,
-0.551283
],
[
0.778282,
1.637705,
0.485491
],
[
-2.064427,
1.024672,
-1.990765
],
[
2.588932,
1.02102,
0.392738
],
[
0.044913,
-2.330737,
-2.182732
],
[
-1.244544,
0.282814,
-1.805843
],
[
0.095628,
0.668238,
1.478889
],
[
-1.25608,
-1.515788,
0.751615
],
[
-2.980031,
-1.558614,
-0.549726
],
[
-1.130791,
2.258868,
-0.849942
]
] |
[] | null | null | null | null | null | null | 7.906831
| 3.095995
| null |
CO_1002608645760063347711171
|
10026086457600633477111713849782377086718705001520202284152592212125708729407136398798195351878396739481891491563020910038560402180946361777527858571573468
|
6137150167463425382445307868772477476493538753256322610580445350644825185871181143240281610524824163909424776990468916050529226580943001455225192565037450
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.75858,
2.88646,
9.27027
],
[
0.78019,
7.85361,
0.58053
],
[
4.15428,
4.28761,
2.66532
],
[
5.15388,
5.68706,
0.38182
],
[
0.18899,
-0.01981,
9.08893
],
[
-0.07602,
9.01269,
5.6449
],
[
8.72634,
5.22385,
9.02476
],
[
0.99219,
4.11742,
3.15206
],
[
2.85816,
8.16775,
5.57977
],
[
8.31103,
3.1975,
6.66566
],
[
2.71678,
0.16784,
1.17024
],
[
7.25834,
1.11444,
1.46829
],
[
0.10985,
2.17245,
1.32067
],
[
6.88724,
7.98493,
-0.50183
],
[
0.73658,
7.28434,
3.74337
],
[
5.56026,
3.71765,
5.51813
],
[
0.71899,
1.98702,
5.48759
],
[
3.86618,
1.11375,
5.45899
],
[
4.58703,
6.25174,
7.48969
],
[
5.10736,
1.31772,
2.69194
],
[
3.70848,
6.81464,
6.2213
],
[
9.64801,
2.54762,
6.19506
],
[
0.38326,
7.92921,
2.1971
],
[
6.69308,
0.82098,
2.94669
],
[
7.77118,
6.47426,
9.22507
],
[
5.67523,
4.25302,
-0.23488
],
[
4.47058,
0.72734,
4.07383
],
[
5.13657,
4.1332,
4.09867
],
[
3.99076,
-0.31867,
6.02051
],
[
4.31972,
5.46871,
1.7505
],
[
0.38494,
2.69376,
3.89737
],
[
9.55289,
7.78114,
4.22786
],
[
0.07816,
8.98578,
-0.33066
],
[
6.94902,
2.31644,
0.51039
],
[
2.51242,
4.08147,
2.88847
],
[
0.54346,
3.68253,
1.51723
],
[
0.40071,
5.58224,
3.67914
],
[
8.81101,
1.60002,
1.69816
],
[
2.48487,
8.30822,
0.68669
],
[
1.5663,
1.33381,
1.71376
],
[
7.14041,
9.42187,
0.02261
],
[
4.01659,
5.64034,
8.88435
],
[
5.40486,
5.0105,
6.72406
],
[
9.63957,
-0.16526,
7.16882
],
[
4.29337,
0.5413,
1.43278
],
[
0.68435,
6.2576,
-0.10582
],
[
4.64065,
2.81472,
2.10678
],
[
8.21837,
4.56522,
-0.25221
],
[
4.86902,
2.31179,
6.11859
],
[
1.48464,
8.51542,
6.29436
],
[
0.07316,
0.52128,
5.21311
],
[
8.69572,
4.55328,
7.45787
],
[
1.93863,
-0.18845,
9.46447
],
[
2.23822,
1.548,
5.637
],
[
-0.3394,
1.46538,
9.64501
],
[
7.18597,
3.40947,
5.58655
],
[
2.32368,
7.57262,
4.04105
],
[
5.73008,
7.4948,
7.9234
],
[
6.28014,
6.99794,
0.72485
],
[
7.51834,
2.13475,
7.94252
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3940"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5822610799423951792145257
|
5822610799423951792145257038183207827100832198199827676055397512876507369649575139049525265497896230784503163996146573859067149330153755827894271404142567
| 2025-04-16T21:51:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.831117
|
[
[
0.634329,
1.374758,
1.633724
],
[
3.26385,
2.594673,
-3.059503
],
[
-1.578267,
1.89891,
2.255508
],
[
-3.631844,
1.104469,
1.060648
],
[
0.248277,
0.803977,
0.548355
],
[
3.091196,
2.397654,
-4.228685
],
[
-0.13998,
2.513256,
-0.854982
],
[
-0.579135,
-2.141413,
0.938769
],
[
0.271326,
-5.079173,
0.709245
],
[
-1.9125,
-0.069151,
0.800198
],
[
0.437052,
0.448232,
0.94295
],
[
1.974416,
1.159596,
-1.59872
],
[
-1.611162,
-5.296722,
0.699817
],
[
4.059839,
2.063665,
0.823171
],
[
0.134535,
-0.194349,
-0.83346
],
[
-4.17108,
1.089948,
-2.370736
],
[
-5.299777,
-0.186326,
0.284407
],
[
0.787604,
-1.918966,
-0.672279
],
[
1.376138,
4.690731,
-5.469882
],
[
-4.937396,
-1.014208,
-0.255501
],
[
-2.321815,
1.07528,
-1.33022
],
[
-0.114955,
-1.638264,
-2.226386
],
[
-0.974805,
0.318808,
3.274986
],
[
3.65984,
0.575903,
-1.016855
],
[
-1.71908,
0.974324,
0.788187
],
[
1.46567,
-2.42267,
-1.077174
],
[
-1.003831,
1.555869,
1.326168
],
[
-0.701144,
-1.447618,
-0.969909
],
[
1.611324,
3.109601,
-0.036632
],
[
-0.823916,
-0.218828,
0.072698
],
[
0.306541,
0.963097,
-1.09999
],
[
1.116543,
-2.231984,
-0.965638
],
[
-1.426667,
-0.307284,
-1.174283
],
[
-0.001013,
-0.924241,
1.26507
],
[
2.251238,
1.106668,
-1.400328
],
[
0.668016,
5.919683,
2.665269
],
[
0.872925,
2.029957,
-0.23111
],
[
-3.164549,
-0.132896,
1.535484
],
[
0.055133,
1.832151,
0.952314
],
[
0.950577,
-1.910692,
-1.600199
],
[
-1.100742,
-3.193941,
-1.560935
],
[
-2.470864,
-3.727732,
7.120805
],
[
1.069411,
0.020965,
-0.372859
],
[
-2.240127,
0.394198,
4.053214
],
[
1.138325,
0.353727,
0.558518
],
[
-1.387161,
-0.602253,
-0.666892
],
[
0.396592,
0.112831,
-1.095055
],
[
-1.669865,
-2.442995,
1.57344
],
[
-0.278268,
-0.728692,
-1.143224
],
[
1.389053,
-1.03954,
-1.120061
],
[
-0.63722,
0.23512,
1.904835
],
[
0.171322,
0.563529,
0.234939
],
[
-0.679877,
-0.208942,
2.7063
],
[
6.319742,
-0.75379,
0.712743
],
[
1.373136,
-1.805668,
-1.269103
],
[
4.28694,
-1.619264,
0.97766
],
[
-2.706845,
-1.224477,
1.252978
],
[
1.397819,
0.245815,
0.314331
],
[
1.069653,
1.340473,
0.26793
],
[
1.37493,
-0.384583,
-4.534454
]
] |
[] | null | null | null | null | null | null | 8.408747
| 3.112683
| null |
CO_7902231824932091413398467
|
7902231824932091413398467943823405292817410867202568890647887890628571186007937297576447064611173827367247820250134145002304861800281663420762342314892417
|
8060329028121168529613573718756057138530614708591677773327794311226496123663298799084778901066247199734616852254094740054340069709589806130067244968431647
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.92664,
2.64333,
9.29439
],
[
0.86156,
7.36895,
0.23631
],
[
4.45541,
3.81717,
2.60405
],
[
5.24103,
5.29548,
-0.14463
],
[
0.06332,
9.25421,
8.10234
],
[
9.64851,
8.73727,
4.94431
],
[
8.78936,
4.83616,
8.68245
],
[
1.16134,
3.8614,
2.81471
],
[
2.6604,
8.39224,
5.34864
],
[
8.31927,
2.92575,
6.59917
],
[
2.61608,
9.53692,
-0.23685
],
[
7.63345,
0.55558,
1.20739
],
[
0.51974,
1.81576,
0.78483
],
[
6.37455,
6.98355,
9.00671
],
[
0.89303,
7.03106,
3.37204
],
[
5.56026,
3.71765,
5.51813
],
[
0.47871,
1.84828,
5.05333
],
[
3.59957,
1.26415,
5.12258
],
[
4.29271,
6.04353,
7.26169
],
[
5.069,
0.81341,
2.29357
],
[
3.45982,
7.04205,
6.27265
],
[
-0.22897,
2.43913,
6.52396
],
[
0.74948,
7.3936,
1.77312
],
[
6.49128,
0.16167,
2.43513
],
[
7.87098,
6.20857,
8.54597
],
[
5.53247,
3.4824,
9.19671
],
[
4.24455,
0.49215,
3.69318
],
[
5.21338,
4.42694,
4.00104
],
[
3.68041,
-0.17448,
6.00741
],
[
4.62135,
4.838,
1.33048
],
[
0.22283,
2.89607,
3.86174
],
[
9.53193,
7.56601,
3.85484
],
[
-0.10798,
8.20879,
9.40183
],
[
7.11042,
1.95213,
0.36741
],
[
2.73822,
3.5245,
3.12961
],
[
0.79027,
3.21862,
1.28
],
[
0.67078,
5.32927,
3.32587
],
[
9.33801,
0.88257,
1.22407
],
[
2.45585,
7.80582,
-0.17843
],
[
1.85498,
0.98902,
1.24267
],
[
7.3612,
9.06744,
-0.28089
],
[
3.88209,
5.30098,
8.48138
],
[
5.07646,
4.87962,
6.48611
],
[
9.10132,
8.81414,
6.38513
],
[
4.17572,
0.12631,
0.96428
],
[
0.68254,
5.88885,
-0.34216
],
[
5.12927,
2.41414,
2.32542
],
[
8.48526,
4.39073,
-0.23427
],
[
4.51167,
2.44345,
5.83741
],
[
1.18329,
8.81823,
5.862
],
[
9.74891,
0.28817,
4.36985
],
[
8.84182,
4.33624,
7.15494
],
[
1.8539,
-0.40668,
8.562
],
[
1.96875,
1.63859,
5.14757
],
[
9.61288,
0.97179,
8.80168
],
[
7.04684,
3.29923,
5.51343
],
[
2.44871,
7.77584,
3.75513
],
[
5.31977,
7.22159,
7.82011
],
[
6.12388,
6.55609,
0.24022
],
[
7.44534,
2.17669,
7.90189
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6734"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5822142123507648841673247
|
5822142123507648841673247337361353609291790861766309928248006442360890925018013317119273789542540490961500533937576782069858960664016258793188957864024718
| 2025-04-16T20:11:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.266694
|
[
[
-1.163785,
-1.727251,
2.540135
],
[
1.959604,
-1.224488,
0.26292
],
[
2.073812,
4.044569,
1.317713
],
[
0.578613,
-2.512376,
4.162653
],
[
-0.748735,
-0.589943,
-2.075766
],
[
2.169258,
1.468531,
-2.032454
],
[
2.244929,
0.17483,
-1.339113
],
[
-1.89208,
0.226432,
3.386107
],
[
0.472026,
-0.359914,
-0.149405
],
[
2.954862,
1.50428,
-5.16701
],
[
-0.064835,
0.317508,
-1.013156
],
[
0.472845,
1.552137,
1.998443
],
[
0.450273,
3.204702,
-1.256316
],
[
1.161698,
-0.255612,
3.375704
],
[
0.748963,
-1.544313,
-4.803476
],
[
-0.646648,
-0.744474,
-0.558866
],
[
2.759816,
4.571024,
0.299396
],
[
-0.772004,
-0.462785,
2.902202
],
[
-2.615594,
-0.513241,
-2.52109
],
[
-0.596592,
-3.408576,
-0.998681
],
[
2.97708,
-4.069155,
2.640626
],
[
0.391146,
-0.171943,
1.78523
],
[
-1.804002,
0.244551,
-1.260867
],
[
0.229711,
-1.767459,
-0.173014
],
[
-0.759755,
1.412864,
-0.450796
],
[
-0.277882,
-0.778508,
0.664865
],
[
0.645132,
-0.858264,
-0.999079
],
[
-1.643383,
0.257173,
-0.563188
],
[
0.565644,
2.235175,
-2.379649
],
[
-0.600084,
0.236184,
-1.962101
],
[
0.175954,
0.052305,
-1.693572
],
[
-1.961899,
-0.17249,
1.328596
],
[
-1.110225,
0.567282,
0.074582
],
[
0.238978,
0.669147,
-2.085239
],
[
1.577601,
0.663679,
-1.134453
],
[
0.611762,
-2.999641,
-0.219045
],
[
-0.139371,
1.287858,
1.08042
],
[
-1.194829,
-0.644469,
-0.254492
],
[
-1.915053,
2.082109,
0.18561
],
[
2.311363,
-2.411107,
-0.137517
],
[
-0.062505,
-0.409884,
-0.522478
],
[
-0.53591,
1.143984,
-0.237625
],
[
0.896191,
-1.38683,
-1.360257
],
[
0.876172,
1.225537,
1.960933
],
[
0.178374,
1.793311,
3.405956
],
[
-2.029762,
1.357607,
-0.483391
],
[
-0.611971,
-1.09094,
-2.83296
],
[
-0.856491,
-1.202209,
-1.333434
],
[
2.475375,
0.620579,
-0.933211
],
[
-1.927536,
0.743123,
2.342645
],
[
-3.215371,
-5.55173,
0.273103
],
[
0.075817,
0.374246,
2.945414
],
[
-0.642587,
-0.56833,
-0.111806
],
[
-2.339101,
0.397497,
-1.16
],
[
0.993154,
-1.736879,
0.89032
],
[
-3.967002,
0.278167,
1.383689
],
[
2.230593,
0.898351,
1.434935
],
[
1.177728,
1.399311,
1.1301
],
[
1.247209,
3.300069,
-2.625456
],
[
-1.836627,
-1.119026,
3.050684
]
] |
[] | null | null | null | null | null | null | 6.421441
| 2.794148
| null |
CO_8694597761000361250071125
|
8694597761000361250071125838075439923253075516101826892301261574843869746141066121394172035775211345837699501048911579265008675319804410227090831683585813
|
6420029192835945126310564653507802893646377692112158952179445232237276576579303103850001861429758366926074356205822489522096373238511058783788186450753245
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.59535,
2.75622,
9.27408
],
[
0.49918,
7.34106,
1.05545
],
[
3.74241,
3.8407,
2.83711
],
[
4.51142,
5.27325,
-0.11581
],
[
-0.34166,
9.23044,
9.0172
],
[
9.63773,
8.60559,
5.76676
],
[
8.70017,
5.46191,
-0.57851
],
[
0.7449,
3.69685,
3.33714
],
[
2.50456,
8.05184,
5.51404
],
[
8.03662,
3.18701,
6.97602
],
[
2.16523,
9.45197,
0.70884
],
[
6.90654,
0.63722,
1.272
],
[
9.70253,
1.46686,
1.39682
],
[
6.23211,
7.4263,
-0.44418
],
[
0.30877,
6.7604,
4.15506
],
[
5.56026,
3.71765,
5.51813
],
[
0.4843,
1.77779,
5.92893
],
[
3.53124,
1.11687,
5.6206
],
[
4.11988,
5.99055,
7.33137
],
[
4.40201,
1.03339,
2.64153
],
[
3.10798,
6.90508,
6.38775
],
[
9.44828,
2.55835,
6.4729
],
[
0.2029,
7.43336,
2.62359
],
[
6.00368,
1.00203,
2.63892
],
[
7.70369,
6.68202,
-0.35553
],
[
5.28074,
3.71964,
9.09349
],
[
3.54681,
0.81033,
4.03853
],
[
5.10191,
4.0163,
3.96233
],
[
3.55693,
9.26754,
5.80381
],
[
3.89686,
4.76974,
1.49448
],
[
0.36769,
2.63669,
4.5729
],
[
9.25133,
7.5102,
4.61899
],
[
9.84308,
8.40077,
-0.28767
],
[
6.64401,
2.00194,
0.412
],
[
2.32158,
3.8204,
3.63073
],
[
-0.10378,
3.26815,
2.03106
],
[
0.12232,
5.15513,
3.7713
],
[
8.41585,
0.7735,
2.02425
],
[
2.17121,
7.74343,
0.89552
],
[
1.11671,
0.86993,
2.10277
],
[
6.51807,
8.95168,
0.14531
],
[
3.28428,
5.07974,
8.47499
],
[
5.05175,
4.97436,
6.50415
],
[
8.86278,
8.59617,
7.16422
],
[
3.83584,
0.008,
1.26456
],
[
0.27047,
5.80351,
0.40839
],
[
4.02861,
2.46536,
2.26672
],
[
8.1048,
4.19412,
0.2187
],
[
4.4781,
2.3852,
6.06251
],
[
1.19533,
8.34152,
6.32074
],
[
-0.03879,
0.36654,
5.85128
],
[
8.33676,
4.64095,
7.62431
],
[
1.37276,
-0.36195,
9.62149
],
[
2.15569,
1.62393,
6.38257
],
[
9.39378,
1.38439,
-0.30903
],
[
7.33127,
3.48766,
5.46382
],
[
1.86149,
7.20466,
4.21613
],
[
5.14048,
6.96914,
8.03681
],
[
5.35699,
6.40647,
0.67835
],
[
7.09381,
2.23449,
7.76821
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5987"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5822262880359275219549191
|
5822262880359275219549191807626798165762231818565966823471314804668562923199395657165838403684101343518086578677516561376747202525185168876948417083628762
| 2025-04-16T18:56:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.155465
|
[
[
-1.321014,
-0.769508,
-0.398164
],
[
1.528996,
3.479534,
1.833238
],
[
2.39009,
0.15178,
0.445723
],
[
-1.037556,
1.92573,
-2.916312
],
[
-1.225049,
-0.716806,
-2.858853
],
[
-0.376003,
-5.187966,
2.85419
],
[
-1.678208,
0.639374,
-0.303698
],
[
0.798265,
-1.832211,
-2.035578
],
[
-0.734197,
-0.509502,
-0.087843
],
[
-1.563646,
0.65446,
-0.378286
],
[
4.040711,
-2.086256,
-2.066152
],
[
-2.049913,
-0.136762,
-2.778928
],
[
-0.093533,
3.989832,
1.335632
],
[
-1.498587,
1.648006,
-2.251739
],
[
-0.441634,
4.544418,
-0.682768
],
[
-0.20786,
-1.712404,
2.22609
],
[
-0.582764,
-0.951299,
-0.545504
],
[
0.616031,
2.18499,
0.502452
],
[
0.232796,
-0.823341,
0.820834
],
[
1.637966,
-0.21195,
1.405268
],
[
-1.905256,
3.110456,
-0.182099
],
[
-0.460825,
-0.857683,
1.725773
],
[
0.571992,
-1.149553,
-0.128278
],
[
-2.803223,
0.338445,
0.371609
],
[
0.22596,
-0.000961,
0.875348
],
[
-0.169507,
1.489573,
0.23263
],
[
0.29157,
-2.014416,
-0.682832
],
[
-1.119254,
-0.271397,
-1.561008
],
[
-0.693552,
0.860013,
-1.254997
],
[
-2.141783,
-2.036971,
3.566181
],
[
-0.926666,
0.422077,
-0.058895
],
[
0.824631,
-0.956238,
-1.518438
],
[
-1.190269,
-0.178746,
1.071623
],
[
1.397384,
-1.578533,
0.378853
],
[
-2.336809,
2.69619,
-0.130537
],
[
-0.647954,
-2.333585,
-1.436521
],
[
0.61713,
1.071755,
0.504445
],
[
2.025006,
0.755944,
0.241723
],
[
-3.053223,
1.300981,
0.357108
],
[
3.101435,
-2.925601,
1.006544
],
[
0.423721,
-0.918517,
1.019505
],
[
2.879665,
0.501337,
2.695654
],
[
0.324362,
0.41287,
1.084944
],
[
1.034523,
2.338579,
1.162962
],
[
-3.303606,
0.533309,
-0.0955
],
[
3.475441,
0.089574,
-0.332051
],
[
0.321852,
-1.202294,
-1.40186
],
[
-1.567226,
-1.029025,
-0.867597
],
[
-0.592767,
-0.110772,
-0.500699
],
[
2.28526,
0.754421,
-2.417275
],
[
0.474208,
1.741773,
0.556813
],
[
1.109066,
-0.006584,
-0.399952
],
[
1.688835,
1.519152,
1.944859
],
[
3.41487,
-2.156537,
0.920341
],
[
-0.292212,
-1.851474,
-1.025087
],
[
-1.766278,
1.454677,
-1.5014
],
[
-0.32079,
-0.152165,
1.425556
],
[
-1.039106,
-0.640088,
-0.874713
],
[
-0.072791,
-2.445067,
-0.577889
],
[
1.467242,
-0.839787,
1.650197
]
] |
[] | null | null | null | null | null | null | 5.933192
| 2.546101
| null |
CO_1198466298329912059646385
|
11984662983299120596463859257350631485032577799203060902505682489152387789642582273312144210045571882271427199149732527380509619653876811592701662287403244
|
4630079094081781313167727039623423528797756104215385376663344855667605502775078804847650677905942252428935217565402164539391015223975810822350973691946405
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.97184,
3.49882,
-0.08973
],
[
0.34632,
7.47503,
1.02535
],
[
3.8722,
4.35768,
2.90098
],
[
4.79872,
5.81247,
0.2788
],
[
9.50953,
-0.35632,
9.28845
],
[
-0.2709,
9.24553,
6.09278
],
[
8.57772,
5.56092,
-0.34758
],
[
0.82895,
4.18802,
3.87147
],
[
2.5016,
8.01957,
5.91917
],
[
7.92305,
3.23573,
7.25865
],
[
1.87194,
0.01798,
1.46781
],
[
6.83529,
1.05167,
1.83408
],
[
9.57028,
1.79586,
1.67486
],
[
6.52252,
7.94371,
-0.07786
],
[
0.20083,
7.05815,
4.12797
],
[
5.56026,
3.71765,
5.51813
],
[
0.44396,
2.25578,
6.25262
],
[
3.36966,
1.25735,
5.87807
],
[
4.5185,
6.11623,
7.43964
],
[
4.10445,
1.40493,
2.81046
],
[
3.55152,
6.6994,
6.25646
],
[
9.4862,
2.91402,
6.93617
],
[
-0.16037,
7.76136,
2.61136
],
[
5.79735,
0.97939,
3.04731
],
[
7.70597,
6.87531,
0.01592
],
[
5.73189,
4.55411,
-0.17201
],
[
3.24962,
1.53011,
4.24734
],
[
5.1758,
4.36724,
4.07041
],
[
3.51177,
-0.33918,
6.4597
],
[
4.10752,
5.46925,
1.64908
],
[
0.5977,
3.32258,
5.13632
],
[
9.2041,
7.88889,
4.81848
],
[
9.65401,
8.5345,
-0.366
],
[
6.36834,
2.41533,
0.94656
],
[
2.51741,
4.09404,
3.74094
],
[
0.05152,
3.42133,
2.65715
],
[
-0.10293,
5.48934,
4.02125
],
[
8.29087,
1.13267,
2.4529
],
[
2,
8.03214,
1.01518
],
[
0.89004,
1.06848,
2.26055
],
[
6.71993,
9.59276,
0.13822
],
[
3.42754,
5.44465,
8.55882
],
[
5.27343,
4.95247,
6.53059
],
[
8.81619,
9.07435,
7.16412
],
[
3.60853,
0.27093,
1.76417
],
[
-0.03543,
5.98999,
0.63041
],
[
4.00328,
2.91247,
2.23563
],
[
8.27446,
4.27155,
0.58779
],
[
4.68145,
2.33464,
6.12436
],
[
1.06515,
8.38973,
6.84373
],
[
-0.20511,
0.77788,
5.72233
],
[
7.92567,
4.71832,
8.00558
],
[
1.11546,
-0.30617,
9.71311
],
[
1.96626,
2.00192,
6.55713
],
[
9.3551,
1.70693,
0.04913
],
[
7.18095,
3.14527,
5.81876
],
[
1.81625,
7.52684,
4.40209
],
[
5.62046,
7.13909,
8.24072
],
[
5.25791,
7.43871,
0.79883
],
[
6.76253,
2.51987,
8.21087
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_962"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128937010046529409603295
|
11289370100465294096032959743367242121656936614510417707151921351277586949358195006362244588660889312919695681462979163242806621940832752560374406782043869
| 2025-04-16T20:53:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.377985
|
[
[
2.963051,
1.310352,
1.771439
],
[
-1.402969,
-1.786913,
2.280106
],
[
-0.451297,
-0.543214,
-1.749182
],
[
2.996485,
0.436907,
-3.770778
],
[
-0.468982,
1.121319,
1.799582
],
[
0.033751,
-0.520883,
-0.65214
],
[
3.352417,
-0.530808,
1.977615
],
[
0.5535,
-1.864782,
0.636911
],
[
0.922547,
-0.155912,
-1.811381
],
[
2.909511,
3.847643,
5.302369
],
[
0.390042,
-1.034472,
0.303413
],
[
1.428143,
-1.145825,
-0.534341
],
[
4.687488,
0.857624,
-0.240205
],
[
-0.124341,
-3.518495,
0.015046
],
[
0.767449,
6.261632,
1.463873
],
[
-1.016495,
1.019625,
3.036223
],
[
2.369721,
-0.978692,
-2.725964
],
[
-3.846954,
-3.600067,
-1.377829
],
[
1.229362,
2.921497,
2.279674
],
[
0.950292,
2.681826,
4.897468
],
[
0.19384,
-0.34452,
-0.899285
],
[
-1.170722,
0.055204,
0.684832
],
[
0.613254,
0.105784,
-1.97134
],
[
-2.096819,
0.385206,
0.041015
],
[
-2.792683,
0.647913,
0.158825
],
[
-2.165384,
1.681758,
0.588889
],
[
0.910693,
-0.002136,
0.637345
],
[
-1.077581,
0.757746,
-1.063116
],
[
0.250891,
-0.302557,
0.48081
],
[
-0.911449,
0.330195,
2.471146
],
[
-0.507876,
-1.867879,
-0.807164
],
[
1.658009,
-0.269294,
0.604438
],
[
-2.585947,
2.28803,
-2.155825
],
[
-0.779948,
0.706998,
-0.051514
],
[
-2.310351,
0.288742,
1.09086
],
[
-0.380526,
-0.460203,
0.143486
],
[
-0.730883,
-6.676608,
-0.970053
],
[
-3.162846,
-0.123338,
-0.545165
],
[
1.252923,
0.513479,
0.997872
],
[
-1.188451,
0.459978,
0.232155
],
[
0.110858,
1.452339,
1.067491
],
[
0.45605,
-1.333533,
-2.277538
],
[
1.534656,
-2.232129,
-1.857116
],
[
4.872684,
-0.100864,
-1.284076
],
[
-2.047741,
-2.616395,
-3.999519
],
[
-1.2637,
-1.373205,
-0.218901
],
[
0.655368,
-0.138352,
1.056209
],
[
-1.68986,
1.908021,
-0.627695
],
[
1.997738,
3.778845,
1.446628
],
[
-5.133441,
2.788855,
1.793406
],
[
0.285558,
1.247524,
1.549414
],
[
-1.594026,
-3.41802,
-2.143061
],
[
-1.862892,
0.035808,
-1.594134
],
[
2.068792,
0.214198,
-0.103852
],
[
0.244203,
-0.82226,
-0.921321
],
[
-1.467118,
0.000747,
-2.614579
],
[
0.48773,
-0.434385,
-0.071363
],
[
0.418842,
-0.36484,
0.570737
],
[
0.487458,
-0.25122,
-0.149736
],
[
0.162747,
-1.322531,
-2.201293
]
] |
[] | null | null | null | null | null | null | 7.168314
| 2.822403
| null |
CO_7348828396567152608996542
|
7348828396567152608996542374075191816090488654125465866675963508063518621892784962730782515129085863432214553388348003363369917003299553347843243593560814
|
8143488886555085140344540572170623447940427772260238961067390377238203666152475148747584318140754406443540742205502311350758555551659987849683996583645905
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.1984,
3.35383,
9.41482
],
[
1.45413,
8.10074,
0.25977
],
[
4.39741,
4.48989,
2.73865
],
[
5.36314,
6.22313,
0.48669
],
[
0.30393,
0.09147,
8.85155
],
[
-0.05199,
9.39011,
5.5496
],
[
8.96417,
5.57263,
8.75194
],
[
1.14786,
4.69535,
3.27167
],
[
2.86459,
8.3628,
5.60664
],
[
8.21093,
3.56694,
6.62424
],
[
2.90124,
0.64187,
0.56263
],
[
7.73131,
1.19605,
1.23546
],
[
0.30881,
2.10794,
1.45701
],
[
6.68863,
7.71099,
9.16776
],
[
0.85296,
7.57873,
3.39014
],
[
5.56026,
3.71765,
5.51813
],
[
0.64343,
2.61146,
5.63288
],
[
3.75118,
1.57581,
5.1603
],
[
4.38843,
6.19644,
7.53815
],
[
5.00673,
1.72495,
2.13358
],
[
3.46068,
7.32949,
6.75223
],
[
9.6541,
2.84955,
6.47392
],
[
0.99379,
8.17808,
1.91723
],
[
6.64917,
1.30568,
2.4332
],
[
8.60464,
7.48433,
-0.72358
],
[
6.50354,
4.96819,
-0.05339
],
[
3.96249,
1.60294,
3.49305
],
[
5.30277,
4.21886,
4.05177
],
[
3.70376,
-0.01966,
5.66928
],
[
4.9418,
5.74942,
1.88786
],
[
0.81373,
4.12296,
4.84148
],
[
9.55131,
8.30352,
3.90766
],
[
0.62274,
9.20186,
-0.5014
],
[
7.68411,
2.55292,
0.37539
],
[
2.82963,
4.73326,
2.95419
],
[
0.55563,
3.63168,
2.15319
],
[
0.39074,
6.15162,
3.41754
],
[
9.31995,
1.11116,
1.93252
],
[
2.89655,
8.732,
0.00621
],
[
1.9141,
1.41253,
1.60792
],
[
7.46388,
0.02105,
0.06374
],
[
3.87496,
5.98125,
9.21237
],
[
4.65941,
4.86409,
6.67655
],
[
9.0185,
-0.20437,
7.24313
],
[
4.48393,
0.86316,
1.01749
],
[
1.00773,
6.69036,
-0.36783
],
[
4.68216,
3.27335,
1.65074
],
[
9.16071,
4.60621,
-0.3505
],
[
5.12213,
2.09632,
5.72613
],
[
1.43157,
8.68334,
6.16066
],
[
0.07913,
1.03268,
5.15604
],
[
8.89878,
5.3507,
7.18332
],
[
2.05295,
0.51511,
8.9755
],
[
2.24165,
2.17439,
5.70907
],
[
-0.32285,
1.43302,
9.75162
],
[
7.17929,
3.92092,
5.54295
],
[
2.32338,
7.71265,
4.16008
],
[
5.77034,
7.22011,
7.82631
],
[
6.20718,
7.64444,
0.55788
],
[
7.16757,
3.1465,
7.83794
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8684"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128941097346533371826696
|
11289410973465333718266967162020218263856057066331713651160728221220203405553507653972761366342146456845654394851178373793862509014056784023618382463875892
| 2025-04-16T16:25:26
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.907655
|
[
[
2.219954,
-1.414884,
2.33104
],
[
2.917282,
-5.44232,
3.852235
],
[
-3.35783,
1.468787,
3.872968
],
[
-0.412943,
-0.104873,
1.555855
],
[
2.333604,
3.238458,
-2.800504
],
[
1.966108,
-0.450272,
-3.987293
],
[
2.278816,
-3.435068,
-2.639825
],
[
3.625344,
0.495057,
-0.795168
],
[
3.543308,
-0.949604,
0.826416
],
[
2.508819,
1.125046,
2.384738
],
[
-2.58797,
3.204452,
-0.92085
],
[
0.066692,
0.125274,
-1.996031
],
[
0.764255,
3.908189,
-0.819916
],
[
1.181878,
-2.120389,
-1.153395
],
[
1.531705,
-0.322538,
0.835215
],
[
0.297483,
-0.038651,
-3.478492
],
[
-2.037635,
-1.794932,
3.602764
],
[
-2.708027,
-0.874097,
0.664195
],
[
-0.712575,
6.44653,
-3.749984
],
[
-5.162287,
1.191273,
1.015402
],
[
0.658964,
-1.515941,
-0.086052
],
[
2.70214,
-2.918967,
-2.725935
],
[
-1.030454,
1.95418,
-2.084475
],
[
5.446246,
-1.263785,
1.207664
],
[
-3.430319,
3.958988,
-0.124015
],
[
-1.796214,
0.842367,
-0.88528
],
[
1.543249,
-0.235533,
0.535717
],
[
-2.366759,
0.865706,
-3.048253
],
[
0.229728,
1.780043,
-2.111447
],
[
0.437188,
-1.311974,
0.692514
],
[
-0.442057,
0.625864,
-2.370247
],
[
1.347092,
0.739397,
0.140251
],
[
-1.642845,
0.554665,
0.746344
],
[
0.413265,
0.183347,
-2.010285
],
[
0.468493,
-0.918815,
-1.567409
],
[
0.325213,
-3.334588,
1.16234
],
[
-1.34844,
3.660258,
1.219778
],
[
-3.736777,
-0.864472,
0.05751
],
[
-1.718261,
-2.636432,
0.022197
],
[
2.052462,
-1.192482,
-0.056406
],
[
0.866699,
1.255335,
0.701217
],
[
0.532058,
-1.098929,
3.629225
],
[
1.081504,
-0.888983,
1.283136
],
[
0.871474,
0.507113,
3.133749
],
[
0.14014,
-0.707101,
-0.90691
],
[
-0.307526,
1.664131,
-0.039251
],
[
-0.039368,
0.172678,
-1.202293
],
[
0.280025,
-1.446833,
-0.991918
],
[
0.682897,
0.552615,
0.504141
],
[
-6.040476,
1.818246,
0.844123
],
[
-0.00275,
-1.598499,
1.332074
],
[
-0.840681,
2.649577,
3.686828
],
[
-0.642818,
-0.097638,
-0.077152
],
[
3.102896,
-1.631107,
-1.137691
],
[
-0.365327,
-1.911579,
-0.336159
],
[
-2.000464,
0.1112,
-1.839713
],
[
-0.814008,
0.18272,
0.116752
],
[
0.612133,
-1.511215,
0.899702
],
[
-1.820357,
-0.326567,
-0.61094
],
[
-1.691038,
-0.916173,
3.685769
]
] |
[] | null | null | null | null | null | null | 7.491855
| 3.159431
| null |
CO_2156389932561594715488744
|
2156389932561594715488744371313617415564537805324401158466918201404571735276515380417487126359724720880199308866713649591614981528610624670895122266022073
|
11826766654257283955459550996290380939043218894913610170002384303756609492913062553593190339044255819100636585823603946689322888261662669552102146286592518
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.01334,
3.08047,
9.19125
],
[
0.6594,
7.97116,
0.36669
],
[
4.52405,
4.22819,
2.44522
],
[
5.22097,
5.63119,
-0.18584
],
[
-0.11577,
-0.11254,
9.0613
],
[
-0.03372,
9.21304,
5.7058
],
[
8.6053,
5.46285,
8.75264
],
[
1.13376,
4.15178,
3.05018
],
[
2.62774,
8.11996,
5.33662
],
[
8.29101,
3.43937,
6.53631
],
[
2.67307,
0.1513,
0.80439
],
[
7.51207,
1.06926,
1.46181
],
[
0.24685,
1.92681,
1.4488
],
[
6.31151,
7.53725,
9.08502
],
[
0.42016,
7.12098,
3.52123
],
[
5.56026,
3.71765,
5.51813
],
[
0.8055,
2.32854,
5.55878
],
[
3.72381,
1.26313,
5.43075
],
[
4.33197,
6.03234,
7.2165
],
[
4.77136,
1.33653,
2.43418
],
[
3.22954,
7.02235,
6.40158
],
[
-0.20416,
3.08234,
6.73682
],
[
0.31763,
7.58568,
1.99384
],
[
6.25026,
1.0186,
2.51713
],
[
7.75018,
6.72453,
8.63398
],
[
5.54038,
3.65201,
9.32808
],
[
3.69492,
1.25155,
3.7461
],
[
5.55138,
3.97169,
3.87346
],
[
3.80501,
-0.35313,
5.99889
],
[
4.51391,
5.43759,
1.29277
],
[
0.83805,
3.18325,
4.29101
],
[
9.42951,
7.82777,
4.28674
],
[
9.53622,
8.2377,
8.87699
],
[
7.33909,
2.50358,
0.65848
],
[
2.84393,
4.46826,
3.1716
],
[
0.47509,
3.67349,
1.60255
],
[
0.34352,
5.46106,
3.39918
],
[
9.15289,
1.11603,
1.99649
],
[
2.27586,
8.41938,
0.5215
],
[
1.57727,
1.11725,
1.74615
],
[
7.01165,
9.49561,
-0.10093
],
[
3.72895,
5.29006,
8.43922
],
[
4.85477,
5.09977,
6.00795
],
[
9.11479,
-0.37047,
7.13493
],
[
4.16283,
0.39626,
1.2805
],
[
0.50645,
6.39406,
-0.24833
],
[
4.58338,
2.79412,
1.78783
],
[
8.26351,
4.94466,
-0.15335
],
[
4.87893,
2.2795,
5.91914
],
[
1.54447,
8.80134,
6.20738
],
[
0.1002,
0.84794,
5.23928
],
[
8.69154,
4.8879,
7.08614
],
[
1.62215,
-0.00753,
9.22521
],
[
2.26614,
2.10096,
6.17696
],
[
9.45855,
1.27375,
9.384
],
[
7.18837,
3.5598,
5.47314
],
[
2.05125,
7.49828,
3.94802
],
[
5.27844,
7.44932,
7.76071
],
[
6.23885,
6.89585,
0.22258
],
[
7.52956,
2.58827,
7.67413
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9166"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129162889737850781045177
|
11291628897378507810451773158108017069934697650536290754516865545495457815960745325799046207106823159392888170813100838041700644183859096215816228574800011
| 2025-04-16T15:14:03
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.494499
|
[
[
-0.954483,
-0.559956,
1.183412
],
[
0.425382,
1.321901,
1.665782
],
[
-0.227294,
-1.254098,
-0.883604
],
[
1.350457,
-0.556894,
-3.810281
],
[
0.876235,
-1.111898,
-0.411858
],
[
-3.869011,
2.259035,
1.743433
],
[
-0.295397,
0.631991,
0.86687
],
[
-1.19851,
1.285775,
-1.687628
],
[
0.633285,
0.666929,
1.145271
],
[
2.696227,
2.397396,
-0.482512
],
[
0.569301,
-3.85166,
-0.817035
],
[
-1.17108,
-2.088713,
-0.639122
],
[
1.843741,
-2.738356,
-3.192628
],
[
5.624313,
2.214478,
-0.687657
],
[
2.647824,
0.566942,
-2.051345
],
[
-3.192955,
-1.007918,
-0.045359
],
[
0.643559,
-4.279417,
4.435389
],
[
-0.4942,
3.316774,
0.369853
],
[
0.176157,
-0.544144,
2.708065
],
[
0.981056,
-1.183302,
2.541106
],
[
-4.095027,
3.911268,
-3.956399
],
[
0.101074,
-1.216996,
-1.750033
],
[
0.517553,
1.868058,
-2.494405
],
[
-1.49054,
0.728611,
1.365831
],
[
-0.39041,
-1.097096,
0.288051
],
[
0.867082,
2.251432,
0.064758
],
[
0.208439,
-0.696614,
-2.948093
],
[
-1.596558,
-0.711125,
0.89687
],
[
-1.251196,
-3.188715,
-1.089875
],
[
-1.050019,
1.617652,
1.043591
],
[
0.109453,
5.005403,
-4.552482
],
[
-0.664998,
1.056122,
3.391963
],
[
0.757632,
-1.676881,
0.556963
],
[
-0.745319,
0.796893,
-0.565437
],
[
-0.172035,
0.30172,
0.736827
],
[
1.40877,
7.041844,
3.991938
],
[
1.20611,
-7.281154,
1.131801
],
[
0.137772,
-1.052675,
1.990936
],
[
-0.358795,
0.675762,
0.33611
],
[
-1.390539,
0.35149,
-0.23333
],
[
-0.34238,
-1.338235,
-0.279188
],
[
-0.68884,
-1.127565,
3.165854
],
[
1.978416,
-2.271632,
-2.390744
],
[
2.257024,
1.014612,
-2.461084
],
[
-1.304123,
0.915409,
0.348256
],
[
-1.297711,
-0.596551,
-0.914861
],
[
-0.129235,
1.141266,
1.630613
],
[
0.028838,
1.05012,
-1.630874
],
[
0.531143,
0.48252,
-0.013557
],
[
0.674273,
-1.20951,
-1.101375
],
[
1.951042,
0.218983,
1.436902
],
[
-0.571861,
0.490661,
-0.076377
],
[
0.972294,
-0.972658,
-1.706291
],
[
-2.010108,
-0.609352,
-0.980383
],
[
-1.993551,
-0.689949,
1.244478
],
[
1.335835,
-0.624021,
2.152593
],
[
0.149053,
1.640885,
1.229394
],
[
0.091007,
0.69897,
-0.303524
],
[
-1.586176,
-2.767124,
1.097546
],
[
0.793443,
0.39121,
-0.613593
]
] |
[] | null | null | null | null | null | null | 8.216311
| 2.813822
| null |
CO_2577115130395580929236600
|
2577115130395580929236600506436994376038170883282860689754430467118061443317718820465074981093627581574833410763250964418959855682013327849824816228254012
|
2879372499544924674626274768085736899001207817395956334431706087656064894901595841493735731210391403928772058126076062574071733274176298268601529060341109
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.71652,
3.33352,
-0.12736
],
[
0.00695,
7.72471,
1.03981
],
[
3.78706,
3.91315,
3.00313
],
[
4.3731,
5.42795,
0.44571
],
[
9.53126,
-0.15204,
9.35991
],
[
-0.04266,
8.80503,
6.25409
],
[
8.44499,
5.52165,
-0.33073
],
[
0.66695,
3.84278,
4.03599
],
[
2.70638,
7.9904,
5.92899
],
[
7.63785,
2.85472,
7.2776
],
[
2.0378,
0.08986,
1.54268
],
[
6.88884,
0.78066,
1.6794
],
[
9.72242,
1.53206,
1.80717
],
[
6.0025,
7.66292,
-0.04614
],
[
0.23956,
7.03764,
4.10025
],
[
5.56026,
3.71765,
5.51813
],
[
0.40503,
1.94065,
6.42842
],
[
3.54834,
1.11526,
5.96103
],
[
4.46393,
5.91034,
7.54146
],
[
4.2388,
1.06243,
2.78651
],
[
3.5637,
6.85409,
6.75475
],
[
9.2632,
2.35889,
7.31839
],
[
9.6277,
7.44526,
2.32868
],
[
5.86534,
0.78537,
2.91026
],
[
7.55844,
6.89704,
0.05
],
[
5.19959,
3.94132,
0.06873
],
[
3.53362,
0.95894,
4.35928
],
[
5.20198,
4.19825,
3.89963
],
[
3.86253,
-0.279,
6.69945
],
[
3.59243,
4.84722,
1.6886
],
[
0.25348,
3.04253,
5.4252
],
[
9.34569,
7.65695,
4.80325
],
[
9.26705,
9.06028,
0.00143
],
[
6.74752,
1.95565,
0.66809
],
[
2.29625,
3.86816,
3.72333
],
[
9.85581,
2.82693,
2.53595
],
[
0.02974,
5.51922,
3.87136
],
[
8.36304,
0.86411,
2.21005
],
[
1.59362,
8.19069,
0.96668
],
[
1.18362,
0.84503,
2.68812
],
[
6.37375,
9.21673,
0.32061
],
[
3.56121,
5.2158,
8.68404
],
[
5.10622,
4.91307,
6.55194
],
[
8.95136,
8.8551,
7.44416
],
[
3.67408,
-0.07862,
1.7726
],
[
-0.03895,
6.20718,
0.42422
],
[
3.92743,
2.48265,
2.10499
],
[
7.87433,
4.24805,
0.64259
],
[
4.62315,
2.40067,
6.02206
],
[
1.44586,
8.64698,
6.84961
],
[
9.70309,
0.38913,
5.55731
],
[
7.97344,
4.32686,
8.07372
],
[
1.5468,
0.66005,
0.12622
],
[
2.1456,
1.78999,
6.71317
],
[
9.70685,
1.89577,
0.11312
],
[
7.09431,
3.26624,
5.66926
],
[
1.92583,
7.2245,
4.57025
],
[
5.49694,
6.8756,
8.28672
],
[
4.93291,
6.98457,
0.8729
],
[
6.5015,
2.19296,
8.2381
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3470"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129174024795031802909199
|
11291740247950318029091992950442645290726501940914814630559995086270821212507441563649406205439386289941986201923723340496422607091491220780097883259257298
| 2025-04-16T18:12:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.765038
|
[
[
-0.218688,
2.538144,
4.097082
],
[
-3.662948,
-1.536644,
0.767572
],
[
-1.328251,
-2.29902,
-0.389998
],
[
-0.024613,
-2.935805,
-2.32777
],
[
0.405321,
-1.050634,
2.457234
],
[
0.296607,
-3.003966,
-2.118979
],
[
1.744724,
-3.616011,
1.826017
],
[
1.910261,
0.855194,
-0.887095
],
[
0.04703,
5.534642,
2.593569
],
[
-2.262473,
2.782207,
0.441897
],
[
3.560259,
-1.985695,
-1.723103
],
[
-1.872262,
0.929059,
-1.915817
],
[
1.613789,
-0.41321,
1.089726
],
[
-3.539458,
-0.634904,
-2.243917
],
[
-2.279055,
0.907319,
0.615199
],
[
1.535737,
0.193376,
-2.404909
],
[
1.570088,
-0.88696,
-0.882264
],
[
-0.569328,
-2.822311,
3.200165
],
[
2.97872,
1.556466,
0.841866
],
[
1.716537,
4.414579,
-6.407718
],
[
-1.777742,
0.675502,
0.338436
],
[
3.013247,
-1.549956,
-1.517836
],
[
2.072652,
-0.487154,
0.561812
],
[
1.862382,
-2.776315,
-0.625744
],
[
1.820586,
-0.437071,
1.065949
],
[
-0.416611,
0.472139,
-1.145534
],
[
-1.361771,
0.592258,
2.538087
],
[
1.523125,
0.191703,
2.9459
],
[
-1.069917,
-0.185518,
-0.315883
],
[
-0.495981,
-1.780041,
1.725691
],
[
-0.572713,
-0.684324,
2.220963
],
[
-1.707362,
1.290704,
0.638931
],
[
0.512296,
1.016356,
-0.373993
],
[
0.760393,
-1.172723,
-0.604416
],
[
-4.370473,
1.309561,
1.131323
],
[
0.645599,
-0.425438,
-0.786538
],
[
1.497151,
-1.506934,
-1.257824
],
[
0.930116,
-0.376496,
1.383081
],
[
3.758286,
3.493899,
0.781017
],
[
-3.842333,
1.523379,
-0.033003
],
[
0.008265,
4.24838,
2.500306
],
[
1.051029,
0.132748,
0.705337
],
[
0.749694,
-3.159547,
-0.384593
],
[
-0.112629,
0.80321,
-3.000402
],
[
-2.432887,
-2.380909,
-0.944153
],
[
-1.179182,
-1.052493,
-1.960888
],
[
0.478961,
-0.985347,
1.459286
],
[
-0.855309,
1.133767,
-1.558431
],
[
0.306124,
1.552013,
-0.996199
],
[
2.592808,
-0.800584,
-0.352694
],
[
-0.355703,
0.54014,
1.508224
],
[
-0.611866,
-1.462225,
-0.731865
],
[
-0.82681,
-0.367132,
0.246085
],
[
-0.617431,
1.630204,
-1.195154
],
[
-0.048297,
1.553446,
-0.528758
],
[
-0.722364,
-0.347401,
2.420089
],
[
-0.21231,
-1.274362,
-3.132958
],
[
-1.594227,
0.219927,
0.277933
],
[
1.406306,
2.649523,
0.708745
],
[
-1.408311,
-0.338746,
-0.312722
]
] |
[] | null | null | null | null | null | null | 7.968303
| 2.889924
| null |
CO_9701514182041094464572561
|
970151418204109446457256147480915065919967086060124695375737043488789058834973237555064472191212540129241877583132453782212410439919940273637821698874410
|
6470285573578148448436927539819043695545585008430736529457111713705826498900750404942552115246791585822677408630982481187091392387143133556397789107474608
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.01632,
2.4843,
9.35103
],
[
0.60624,
7.52323,
1.20053
],
[
4.14747,
4.03329,
2.61871
],
[
5.01612,
5.34335,
0.18465
],
[
0.23678,
9.19974,
9.09916
],
[
0.00103,
9.12315,
6.38068
],
[
9.06332,
5.51155,
-0.60488
],
[
1.0974,
4.05547,
3.78695
],
[
2.80879,
7.98829,
5.98829
],
[
8.28937,
3.36055,
6.84629
],
[
2.43012,
9.50274,
1.24203
],
[
7.23491,
0.69984,
1.68954
],
[
0.14884,
1.65326,
2.11753
],
[
6.74921,
7.49877,
-0.21057
],
[
0.62318,
7.16236,
4.12452
],
[
5.56026,
3.71765,
5.51813
],
[
0.78009,
2.06569,
6.26528
],
[
3.72268,
1.19634,
5.93162
],
[
4.43443,
5.80975,
7.5046
],
[
4.57294,
1.07253,
3.09222
],
[
3.52722,
6.73276,
6.58647
],
[
-0.26741,
2.82597,
7.27465
],
[
-0.16456,
7.70379,
2.70776
],
[
6.18667,
1.34424,
2.9381
],
[
7.94268,
6.54196,
-0.28628
],
[
6.12368,
4.11136,
-0.08307
],
[
3.75828,
0.86516,
4.36194
],
[
5.22089,
3.93029,
3.8291
],
[
3.91285,
9.34449,
5.9531
],
[
4.03153,
5.14365,
1.41559
],
[
1.13109,
2.98337,
4.96967
],
[
-0.22853,
7.74919,
5.39793
],
[
-0.02928,
8.43465,
0.02684
],
[
6.96465,
1.84356,
0.47635
],
[
2.77581,
4.12929,
3.44403
],
[
0.18055,
3.19108,
2.71318
],
[
0.41681,
5.52888,
4.28399
],
[
8.7235,
0.94181,
2.19522
],
[
2.12267,
7.75687,
1.37014
],
[
1.71924,
0.76377,
2.69469
],
[
7.09469,
8.93006,
0.28926
],
[
3.68138,
4.94075,
8.65453
],
[
5.16158,
5.14781,
6.21353
],
[
9.22559,
9.11034,
7.48763
],
[
4.17902,
-0.05774,
2.05551
],
[
0.37518,
5.98053,
0.77488
],
[
4.10602,
2.49269,
2.03356
],
[
8.73744,
3.91763,
0.05593
],
[
4.89455,
2.30655,
6.2487
],
[
1.45208,
8.67723,
6.96777
],
[
0.08694,
0.60177,
5.81608
],
[
8.68469,
4.84669,
7.67033
],
[
2.31537,
0.01199,
0.13406
],
[
2.31273,
1.51457,
6.79725
],
[
0.1635,
1.26769,
0.56235
],
[
7.3341,
3.59194,
5.43353
],
[
2.08618,
7.78746,
4.61261
],
[
5.75269,
6.69796,
8.13631
],
[
5.60793,
6.70785,
0.65803
],
[
7.46593,
2.30633,
7.80989
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8284"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129208709590938869942509
|
11292087095909388699425098190002374562023769855029275480712187909570655982617803509591300585101877442921796442921764082302995116256448286108177588850360537
| 2025-04-16T21:43:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.056803
|
[
[
2.708884,
-2.503439,
0.186704
],
[
-2.802809,
-1.535008,
2.481298
],
[
-3.758362,
-3.701133,
-0.356675
],
[
-0.941154,
-1.801955,
-1.478902
],
[
0.076477,
-1.10467,
-0.083012
],
[
-0.719915,
-6.057416,
1.491116
],
[
0.298488,
3.480891,
-4.352345
],
[
3.775722,
4.52404,
1.47865
],
[
0.64639,
-2.950379,
-2.856683
],
[
0.452988,
0.322147,
1.317712
],
[
1.881175,
-2.289558,
-1.858397
],
[
-0.824198,
-1.73999,
-1.098439
],
[
1.360689,
4.843503,
2.044658
],
[
-0.838722,
-2.385697,
-2.224191
],
[
0.68153,
-1.011468,
-1.748279
],
[
1.348058,
3.531743,
5.119036
],
[
-0.438536,
-2.481244,
-0.837081
],
[
-0.373302,
3.084298,
-0.589822
],
[
1.507517,
2.272793,
-4.422375
],
[
-0.55704,
2.580353,
-1.305774
],
[
-2.029518,
2.439637,
-0.954264
],
[
1.084795,
0.79698,
0.319275
],
[
2.349495,
0.774993,
-2.982762
],
[
-1.046023,
-0.339921,
-1.159358
],
[
-0.280432,
0.203805,
-0.539385
],
[
-3.584069,
3.242506,
0.35853
],
[
-1.290502,
-0.900558,
4.061808
],
[
1.022603,
0.336513,
1.683304
],
[
-0.502328,
-0.876906,
1.221557
],
[
0.01588,
0.446238,
0.423242
],
[
-0.489096,
-1.681728,
-0.496077
],
[
-0.181336,
3.054121,
3.787003
],
[
-0.019631,
0.534293,
0.672455
],
[
-0.593358,
1.839953,
-1.245542
],
[
0.986591,
-0.276388,
-0.361116
],
[
-1.786058,
-4.823579,
-2.965159
],
[
-0.035175,
-0.734391,
-0.715607
],
[
0.586327,
-1.483903,
1.993507
],
[
1.277578,
0.915697,
0.841414
],
[
-0.129493,
0.057094,
1.203465
],
[
0.002385,
2.218426,
1.236758
],
[
-1.099625,
-0.93496,
3.418781
],
[
1.415208,
-1.132318,
-2.225934
],
[
0.337646,
0.549065,
0.017051
],
[
2.195785,
0.167665,
1.409074
],
[
3.119826,
2.105414,
-0.935693
],
[
0.034395,
-1.077542,
-0.326246
],
[
-2.067565,
-3.765756,
1.687818
],
[
-3.340727,
-3.517915,
-1.810827
],
[
-1.335711,
2.661058,
0.437073
],
[
1.359382,
3.873671,
-1.555503
],
[
0.014151,
-0.676214,
0.778545
],
[
-2.706737,
-0.677432,
0.161675
],
[
1.957096,
-0.741053,
-0.672598
],
[
-0.516174,
-0.485523,
-1.160619
],
[
-1.233271,
0.753621,
-2.126039
],
[
1.045836,
0.899943,
1.570106
],
[
2.669815,
-0.141464,
2.797802
],
[
0.416365,
1.157859,
0.675911
],
[
-1.11307,
0.147762,
0.58166
]
] |
[] | null | null | null | null | null | null | 6.363568
| 2.966006
| null |
CO_8369163105810233246357461
|
8369163105810233246357461996829922209255366487736976469660128161108798898721565147259432207539994296838004817464646365426458116829889854545566465407601716
|
11918021994695063190509380942149632149158206703449496087422486368960861319677165128089102087548413264606511564127822118219113395648478943324463216092018002
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.36367,
3.76046,
-0.17471
],
[
0.68752,
8.15429,
0.72303
],
[
4.03479,
4.72286,
3.03496
],
[
5.13071,
5.77437,
0.54429
],
[
0.25528,
0.31462,
9.22935
],
[
0.17109,
-0.21874,
6.29919
],
[
8.89247,
6.00623,
-0.5008
],
[
0.75546,
4.41104,
3.82941
],
[
2.74789,
8.11764,
5.82726
],
[
8.19422,
3.63438,
7.07011
],
[
2.48641,
0.4905,
1.0967
],
[
7.26932,
1.12915,
1.61133
],
[
0.0643,
1.79406,
1.81356
],
[
6.51484,
8.14208,
-0.40381
],
[
0.45264,
7.49271,
3.84045
],
[
5.56026,
3.71765,
5.51813
],
[
0.79639,
2.65965,
6.18891
],
[
3.8149,
1.27985,
5.72603
],
[
4.29912,
5.97921,
7.73209
],
[
4.71346,
1.65195,
2.66775
],
[
3.44304,
6.67538,
6.47823
],
[
9.50542,
2.68855,
6.80572
],
[
-0.0272,
8.14503,
2.39542
],
[
6.34087,
1.3613,
2.94016
],
[
7.92911,
7.32607,
-0.52573
],
[
6.06602,
4.37353,
0.39839
],
[
3.94463,
1.45261,
4.02559
],
[
5.13611,
4.52257,
4.19007
],
[
3.81568,
-0.3139,
5.96508
],
[
4.18372,
5.75037,
1.83637
],
[
0.85135,
4.10283,
5.45756
],
[
9.42733,
8.24569,
4.35696
],
[
0.05779,
9.22743,
-0.41515
],
[
7.36722,
2.31783,
0.60249
],
[
2.43918,
4.73167,
3.54562
],
[
0.25041,
3.46376,
2.74471
],
[
0.05672,
5.90539,
3.93636
],
[
8.79983,
1.02534,
2.00162
],
[
2.22701,
8.56977,
0.54076
],
[
1.45588,
1.07905,
2.16122
],
[
6.78454,
9.58217,
0.13777
],
[
3.85173,
5.27512,
9.04239
],
[
5.01627,
4.76558,
6.94011
],
[
9.52652,
0.03461,
7.42527
],
[
3.99564,
0.81716,
1.43762
],
[
0.2208,
6.55084,
0.55724
],
[
4.39071,
3.24956,
2.29881
],
[
8.56533,
4.78681,
0.35113
],
[
5.15037,
2.35021,
6.28057
],
[
1.356,
8.46751,
6.49516
],
[
0.18436,
1.09061,
5.49701
],
[
8.57976,
5.10247,
7.73544
],
[
1.97394,
0.49382,
9.43999
],
[
2.33133,
2.07789,
6.42747
],
[
0.12989,
2.16206,
0.24878
],
[
7.22248,
3.64475,
5.80645
],
[
2.05914,
7.65088,
4.21833
],
[
5.04005,
7.45453,
8.09688
],
[
5.82061,
7.1781,
0.7098
],
[
7.41606,
2.79207,
8.23313
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7600"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129468722971874962811556
|
11294687229718749628115560644326941809417853457394648126952024531476400336157970095715043938191767438747129360822415996456773534955804994156826265408746891
| 2025-04-16T17:17:43
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.086807
|
[
[
-2.651802,
-2.228386,
-3.652247
],
[
-0.337655,
-2.965942,
1.731343
],
[
0.351359,
-4.647766,
2.950412
],
[
-2.638181,
1.28921,
-1.460148
],
[
2.153223,
0.00854,
0.673675
],
[
-1.958491,
-0.266439,
1.665493
],
[
4.290622,
-4.118541,
-1.264111
],
[
1.369119,
1.425365,
-1.36896
],
[
2.32264,
1.599824,
2.29577
],
[
0.457035,
4.609578,
1.557239
],
[
1.415142,
1.063806,
-1.677555
],
[
1.791815,
0.015338,
-0.664067
],
[
-3.733921,
-0.743486,
-0.07
],
[
-0.864518,
1.105542,
-2.100483
],
[
1.832677,
0.080848,
0.623148
],
[
-0.340338,
-1.680957,
2.075608
],
[
2.25942,
-3.945883,
0.40807
],
[
1.137064,
-0.63947,
2.363476
],
[
-1.136859,
-1.396806,
0.118246
],
[
-2.311958,
-0.628736,
0.151503
],
[
1.286849,
-0.71649,
-1.004447
],
[
-1.594204,
-0.309242,
0.797489
],
[
-0.296076,
1.280598,
-2.16844
],
[
1.773314,
0.199322,
1.294636
],
[
-1.854666,
3.743026,
-0.081655
],
[
0.319878,
-0.305127,
-0.316091
],
[
0.5238,
-0.720204,
-6.106877
],
[
-3.445013,
1.056363,
-2.967914
],
[
-1.76988,
0.452085,
-1.963303
],
[
0.415334,
3.307423,
-2.09895
],
[
-0.221091,
-0.146674,
-0.573448
],
[
3.152145,
0.49546,
0.716526
],
[
0.283175,
0.118138,
-1.876287
],
[
-1.140356,
-1.064315,
1.684346
],
[
-1.162524,
0.00976,
-1.554571
],
[
0.415502,
3.033888,
1.71172
],
[
0.738413,
0.0749,
-0.340251
],
[
-2.18297,
0.12511,
-0.254589
],
[
-1.399049,
-1.934448,
0.977445
],
[
5.202805,
-3.889715,
0.458139
],
[
-0.013448,
-2.376783,
-0.896692
],
[
2.351708,
-0.959474,
1.415458
],
[
0.253523,
-0.578561,
-0.425557
],
[
0.72071,
-1.144758,
-0.167892
],
[
-3.332205,
1.448933,
1.421861
],
[
-1.570263,
1.213865,
-1.158575
],
[
-0.207483,
1.335667,
1.882862
],
[
3.844257,
3.74744,
-0.44709
],
[
1.325767,
1.559675,
0.678795
],
[
-3.980472,
1.478735,
-1.369115
],
[
0.219416,
2.133954,
-0.433261
],
[
0.399877,
-1.119897,
2.124408
],
[
-1.369557,
1.134498,
1.3309
],
[
-1.938997,
0.998637,
-0.52003
],
[
0.520753,
-0.409341,
-1.847941
],
[
0.225245,
-0.531305,
0.270334
],
[
-0.649094,
-0.159307,
1.376169
],
[
2.45207,
1.436341,
2.548948
],
[
-1.924231,
-2.121575,
0.857556
],
[
0.217775,
0.150173,
2.646993
]
] |
[] | null | null | null | null | null | null | 6.512216
| 2.881099
| null |
CO_1748811492805264192254587
|
174881149280526419225458785778382898190288311706844887716270572867970658398281659489570316234266381992918329098159595161577028573381121327703628328585546
|
4217286352985322676591646156433428312090903105252188346435666737410530753554349825509856357674062693545777964627481487986159827522950856753192143416019384
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.23524,
3.58105,
-0.46372
],
[
0.53748,
7.83017,
0.8518
],
[
4.21703,
4.30071,
2.84502
],
[
5.15889,
5.81178,
0.24795
],
[
-0.2622,
-0.23732,
9.40338
],
[
0.0729,
8.72775,
5.95379
],
[
8.46926,
5.18808,
9.03206
],
[
1.11177,
4.02291,
3.66746
],
[
2.60498,
7.76865,
5.38644
],
[
8.09915,
2.94666,
6.72013
],
[
2.43807,
0.13856,
1.08719
],
[
7.34103,
1.10544,
1.46084
],
[
0.17858,
2.10732,
1.63412
],
[
6.72821,
8.02442,
-0.54691
],
[
0.0655,
6.90299,
3.88218
],
[
5.56026,
3.71765,
5.51813
],
[
0.72475,
1.88854,
5.92147
],
[
3.64645,
1.00737,
5.70102
],
[
4.40424,
6.16061,
7.38582
],
[
4.60414,
1.27478,
2.59593
],
[
3.24302,
6.60201,
6.3314
],
[
9.68633,
2.5388,
6.50375
],
[
-0.11071,
7.31588,
2.37083
],
[
6.16716,
1.00158,
2.55753
],
[
7.53956,
6.37558,
9.18648
],
[
5.91943,
4.54871,
-0.39219
],
[
3.85699,
1.02782,
4.15067
],
[
5.57311,
4.18677,
3.97866
],
[
3.80232,
9.10905,
5.66978
],
[
4.44835,
5.17702,
1.6028
],
[
0.9269,
2.80261,
4.65703
],
[
9.03337,
7.58048,
4.60583
],
[
9.63685,
8.98089,
-0.09821
],
[
7.11823,
2.2508,
0.33771
],
[
2.82627,
4.39867,
3.79402
],
[
0.64754,
3.51522,
2.13938
],
[
0.11977,
5.26799,
4.13423
],
[
8.91751,
1.35497,
2.11214
],
[
2.08203,
8.40654,
1.00907
],
[
1.4567,
1.29045,
1.84196
],
[
7.06301,
9.56919,
-0.03904
],
[
3.62729,
5.72374,
8.82973
],
[
5.18365,
4.91403,
6.60318
],
[
9.16905,
9.2509,
6.96158
],
[
4.16796,
0.21388,
1.30099
],
[
0.40348,
6.29113,
0.12849
],
[
4.24085,
2.75386,
2.0055
],
[
8.36226,
4.41506,
0.1602
],
[
4.65935,
2.30897,
5.93173
],
[
1.51356,
8.09482,
6.56503
],
[
0.2243,
0.27461,
5.57413
],
[
8.38001,
4.64265,
7.39497
],
[
1.47809,
-0.42839,
9.39895
],
[
2.28437,
1.46694,
6.48248
],
[
9.69358,
1.73254,
-0.26357
],
[
7.18735,
3.2964,
5.4324
],
[
1.79897,
7.43762,
3.98549
],
[
5.4304,
7.31674,
7.82737
],
[
5.94576,
7.26221,
0.62864
],
[
7.03537,
2.3955,
7.79813
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1541"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129892273319195266548489
|
11298922733191952665484898093376915186605692752958823354276346941462085874017307795398875018284239799665020122556690663921492321031533885310687709029855193
| 2025-04-17T18:16:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.833917
|
[
[
-2.024402,
-1.135372,
6.55989
],
[
0.725778,
1.87135,
-3.046075
],
[
-0.158423,
2.934804,
-0.414821
],
[
-3.001755,
-0.59318,
2.186836
],
[
-0.988229,
1.339875,
-1.742956
],
[
0.501296,
0.5273,
1.797934
],
[
-0.267339,
0.845631,
-0.348131
],
[
1.820686,
-1.844027,
-0.749811
],
[
1.473251,
-0.879314,
-1.655237
],
[
-2.493776,
1.280104,
-0.039896
],
[
2.150051,
-1.50781,
1.190006
],
[
-3.930438,
-2.609638,
1.221124
],
[
-2.306739,
2.173664,
-2.953345
],
[
0.762277,
3.660409,
0.183178
],
[
-3.473932,
0.451064,
0.509036
],
[
-0.137341,
-0.917105,
-0.989393
],
[
3.083753,
-1.314895,
-2.609521
],
[
-0.216478,
0.725719,
4.934606
],
[
-1.505236,
-1.148483,
1.365208
],
[
1.908673,
0.532685,
-3.116438
],
[
0.005168,
1.016741,
-0.567725
],
[
0.282473,
1.174144,
1.073445
],
[
-0.696514,
0.208747,
1.452724
],
[
-0.114199,
1.160338,
-0.860458
],
[
0.244009,
-2.850696,
-0.406104
],
[
3.909719,
-2.820124,
-1.61768
],
[
-0.663469,
0.109333,
-1.742874
],
[
0.213505,
-1.839084,
2.306491
],
[
-0.222991,
-0.092282,
0.716633
],
[
1.942351,
-1.297047,
-1.160481
],
[
0.910542,
-1.01447,
0.925767
],
[
1.898953,
-2.064748,
-1.842906
],
[
1.024177,
-0.641658,
1.381972
],
[
-2.127673,
4.400121,
-2.721656
],
[
1.74107,
-0.204453,
1.384081
],
[
-1.273574,
0.449292,
0.324298
],
[
1.551438,
1.589794,
0.205173
],
[
3.323934,
-1.909425,
1.085339
],
[
-0.360307,
1.677241,
0.30205
],
[
0.167727,
-0.705673,
-0.586574
],
[
0.49063,
-2.709997,
-2.175273
],
[
2.651107,
2.260824,
-2.188879
],
[
0.683307,
-0.367158,
-0.099073
],
[
-0.056844,
-1.138914,
1.018105
],
[
-3.346846,
0.131026,
-0.842019
],
[
0.332115,
-1.172585,
-0.176836
],
[
-3.039785,
-0.298008,
2.30604
],
[
-0.698476,
0.710532,
-0.806185
],
[
-0.750737,
1.984835,
-0.699157
],
[
-2.275479,
0.381648,
1.295363
],
[
-0.275675,
3.767384,
-1.341357
],
[
0.670636,
0.310889,
-0.50594
],
[
1.666041,
-0.80077,
1.049333
],
[
0.046278,
-0.750029,
-1.048385
],
[
0.21373,
-0.138332,
4.228659
],
[
-0.696973,
-0.06683,
-0.454028
],
[
0.67152,
-0.762918,
0.671362
],
[
0.332507,
-0.879624,
2.340928
],
[
-0.470967,
0.476466,
-1.071552
],
[
0.142335,
-1.711083,
-3.46514
]
] |
[] | null | null | null | null | null | null | 6.958407
| 2.672593
| null |
CO_1262464271492067000933217
|
12624642714920670009332171276688691410951708311784634562626147306574805668927269170363838066168553842053359079542709220467352364584425265948672327455233221
|
12969685461317721419959776016695588976369571932708890430577831175102461653444292312733584672310273485160525137500424323836933655592389263438931268780982808
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.53486,
3.70208,
-0.38825
],
[
1.2,
7.66841,
0.61421
],
[
4.26642,
3.89382,
2.59952
],
[
5.10252,
5.72925,
0.28871
],
[
0.49054,
-0.44276,
8.93995
],
[
0.11468,
8.63051,
5.59116
],
[
8.88998,
5.26398,
9.0265
],
[
0.93689,
3.86272,
3.07948
],
[
2.9159,
8.0208,
5.48849
],
[
8.37208,
3.1554,
6.84421
],
[
3.13972,
-0.00245,
0.64465
],
[
7.95296,
0.96328,
1.39993
],
[
0.82349,
1.59327,
1.27987
],
[
6.90578,
7.79644,
-0.469
],
[
0.89769,
6.85625,
3.55044
],
[
5.56026,
3.71765,
5.51813
],
[
0.41926,
1.81859,
5.4401
],
[
3.63341,
1.23183,
5.06913
],
[
4.56801,
6.10093,
7.45418
],
[
5.32212,
1.1673,
2.4913
],
[
3.65777,
6.85665,
6.36215
],
[
9.27075,
1.99014,
6.15158
],
[
0.72281,
7.57301,
2.09735
],
[
6.9147,
0.82235,
2.81764
],
[
8.02231,
6.73702,
9.10356
],
[
6.00146,
4.46993,
-0.04804
],
[
4.28186,
0.98817,
3.66761
],
[
5.14064,
4.39045,
3.94268
],
[
3.69435,
-0.34684,
5.6149
],
[
4.11042,
5.34144,
1.66273
],
[
0.1183,
2.92565,
4.18914
],
[
9.53674,
7.43146,
4.2634
],
[
0.35955,
8.86264,
-0.33785
],
[
7.78717,
2.24869,
0.55119
],
[
2.61242,
3.82282,
3.03811
],
[
0.92656,
3.18497,
1.56919
],
[
0.26961,
5.30686,
3.34014
],
[
9.46716,
1.1203,
1.72635
],
[
2.78589,
8.08846,
0.38713
],
[
2.22428,
0.90497,
1.71884
],
[
7.21404,
9.39136,
0.20812
],
[
3.65888,
5.36369,
8.92905
],
[
5.00307,
4.75599,
6.65735
],
[
9.52832,
9.15287,
6.62259
],
[
4.8096,
0.21232,
1.19782
],
[
0.77378,
6.35113,
-0.1802
],
[
5.34012,
2.76511,
1.82873
],
[
8.73377,
4.6908,
0.18833
],
[
4.92675,
2.10897,
5.78414
],
[
1.56063,
8.14202,
6.23648
],
[
0.41811,
0.12252,
5.19598
],
[
8.95824,
4.52575,
7.54554
],
[
2.15187,
-0.25243,
9.02182
],
[
2.16574,
1.97859,
5.63236
],
[
0.09574,
1.09175,
9.33486
],
[
7.22056,
3.60421,
5.73712
],
[
2.3467,
7.38072,
4.0131
],
[
5.68906,
7.2403,
7.90238
],
[
6.14975,
6.939,
0.70811
],
[
7.45408,
2.66691,
8.11634
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_616"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129890812450941786264709
|
1129890812450941786264709909150444346649559774552024825516637968208203025210910166238040274488704748703364564008920689938106111511252590094861172510935781
| 2025-04-16T20:50:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.296997
|
[
[
4.196208,
0.518542,
-1.175024
],
[
-0.876978,
2.243986,
-1.507104
],
[
-2.396939,
1.201538,
-2.555768
],
[
-0.460498,
-0.295905,
2.246663
],
[
-1.817733,
0.370369,
1.001361
],
[
-2.309723,
4.091371,
1.586937
],
[
-4.055682,
-1.239232,
1.498374
],
[
1.032531,
-0.548934,
0.572211
],
[
1.762786,
2.845483,
-2.992102
],
[
-4.782239,
-0.954529,
-0.360904
],
[
0.679767,
3.116439,
0.40686
],
[
-0.653627,
1.723921,
2.350946
],
[
-1.212562,
-0.391946,
-2.598222
],
[
0.109548,
-5.941046,
1.010216
],
[
2.145028,
-0.839648,
-1.504334
],
[
-1.420745,
-3.417317,
4.132046
],
[
0.559999,
-2.548617,
3.099588
],
[
3.843834,
-2.510978,
-2.646896
],
[
2.63609,
-2.503974,
0.393019
],
[
2.829701,
-0.605015,
0.240692
],
[
-0.809403,
0.692383,
0.435252
],
[
1.866541,
-0.514476,
-1.951467
],
[
-0.343083,
-0.56901,
1.589138
],
[
0.687656,
-0.920887,
-1.548218
],
[
0.210395,
0.883561,
-0.440002
],
[
1.827389,
-2.889247,
-0.015019
],
[
0.10051,
1.086274,
1.104154
],
[
0.155182,
1.633073,
-4.247292
],
[
-0.216703,
-1.712544,
0.733391
],
[
0.809565,
-0.181795,
1.074093
],
[
-1.826576,
-2.14359,
-0.135556
],
[
-1.272461,
0.698068,
2.385364
],
[
-0.084254,
0.089463,
-0.095715
],
[
0.521013,
0.278565,
-0.689756
],
[
2.630459,
1.028307,
-0.336266
],
[
-0.703092,
-0.188181,
0.09213
],
[
-1.185086,
5.26865,
-1.299165
],
[
-1.710346,
-0.474234,
0.057727
],
[
1.503884,
-0.574653,
0.230902
],
[
2.043714,
-1.283357,
-0.014978
],
[
-0.27796,
3.04676,
0.526078
],
[
-1.743467,
1.295762,
-3.201089
],
[
-1.493727,
2.978537,
2.684804
],
[
-0.906535,
-0.596294,
-1.001351
],
[
-2.620801,
-1.553729,
0.333158
],
[
2.460596,
-2.413571,
-0.649528
],
[
0.434906,
-0.052615,
0.227858
],
[
-2.756304,
0.824792,
-0.675044
],
[
-0.636939,
0.144918,
0.629238
],
[
1.897777,
-1.591016,
-0.503993
],
[
-0.079108,
-0.762696,
-0.743898
],
[
1.339791,
-0.05177,
-0.767974
],
[
0.827547,
-0.337427,
-0.910147
],
[
-3.360599,
2.05739,
0.636975
],
[
0.816889,
-0.420052,
-0.025009
],
[
5.271782,
-0.791439,
1.884875
],
[
-0.133501,
0.166963,
1.634788
],
[
-1.710647,
1.244035,
-2.469368
],
[
-1.135713,
0.77775,
1.391369
],
[
-0.204819,
1.506749,
0.883263
]
] |
[] | null | null | null | null | null | null | 6.027318
| 2.783684
| null |
CO_6928323910613018979778434
|
6928323910613018979778434046511090398571970971769087303339334051363565952636221424342255225471586269488461223639296320185396599819290051191595315231711183
|
3835010756234038768941965243235109937834605545493563788761607310638118353126125085604771335353223027053882857907077222040163559391670047806520642803327725
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.09851,
3.21356,
-0.04742
],
[
0.93136,
7.27546,
1.20103
],
[
4.18261,
3.76378,
2.9721
],
[
5.03497,
5.6013,
0.54618
],
[
0.06086,
9.06515,
9.09518
],
[
0.11361,
8.56659,
6.14086
],
[
9.17457,
5.32281,
-0.27127
],
[
1.19597,
3.65497,
3.68208
],
[
2.88126,
8.01513,
6.17152
],
[
8.17179,
3.31518,
7.29287
],
[
2.5675,
9.32035,
0.80666
],
[
7.36477,
0.64368,
1.74478
],
[
0.26956,
1.43638,
2.06405
],
[
7.00285,
7.61853,
-0.13985
],
[
0.94734,
6.73778,
4.1936
],
[
5.56026,
3.71765,
5.51813
],
[
0.47922,
1.94675,
6.11126
],
[
3.48637,
1.22645,
5.76001
],
[
4.64054,
5.881,
7.69414
],
[
4.47588,
1.01737,
2.75807
],
[
3.85092,
7.07386,
7.02134
],
[
9.50164,
2.48821,
7.01295
],
[
0.65303,
7.42154,
2.74187
],
[
6.16391,
0.8231,
3.01914
],
[
8.14716,
6.4675,
0.33262
],
[
6.15187,
4.48834,
0.31177
],
[
3.56308,
0.67961,
4.05486
],
[
5.39428,
3.80183,
4.00609
],
[
3.76439,
-0.29396,
6.36863
],
[
4.0475,
5.02086,
1.78402
],
[
0.54203,
3.07777,
5.02768
],
[
-0.2229,
7.42245,
5.03308
],
[
0.15307,
8.28823,
0.14337
],
[
6.79106,
1.84294,
0.77036
],
[
2.77002,
3.42696,
3.81278
],
[
0.77608,
2.97894,
2.29998
],
[
1.02683,
5.0892,
4.30789
],
[
8.86621,
1.05403,
2.45263
],
[
2.45734,
7.73104,
0.95637
],
[
1.45605,
0.39312,
2.36442
],
[
7.4977,
8.98089,
0.41797
],
[
3.99572,
5.05293,
9.01168
],
[
4.84321,
4.82083,
6.37571
],
[
9.37799,
8.71164,
7.28443
],
[
4.23689,
0.05396,
1.4588
],
[
0.52231,
5.84935,
0.74287
],
[
4.24525,
2.46107,
2.02831
],
[
8.8529,
3.79105,
0.34732
],
[
4.7759,
2.23797,
5.83124
],
[
1.52407,
8.51767,
6.88461
],
[
-0.0248,
0.36663,
6.04557
],
[
8.39731,
4.73043,
8.05679
],
[
2.1014,
0.13414,
-0.07866
],
[
2.1373,
1.61777,
6.42178
],
[
9.79561,
1.08185,
0.09294
],
[
7.03381,
3.68304,
5.98184
],
[
2.4304,
7.29826,
4.68572
],
[
6.15935,
6.37405,
8.36103
],
[
5.75507,
7.0324,
0.76744
],
[
7.11562,
2.30172,
8.23333
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9485"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129944796459047726647176
|
11299447964590477266471760936772124108237335820590677896293169536719271139247453428902212658651329066137857644484521685964138745369515071289805585869636768
| 2025-04-16T16:28:54
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.947997
|
[
[
-1.870863,
2.683338,
-2.333201
],
[
-1.217354,
0.371776,
2.512914
],
[
1.734405,
2.324984,
0.701472
],
[
-0.477755,
0.770686,
-2.027887
],
[
-0.218505,
-2.918355,
0.320775
],
[
1.663849,
1.00358,
-0.52947
],
[
1.312983,
1.162163,
1.952952
],
[
0.888576,
-1.003014,
1.501082
],
[
4.515557,
0.949483,
-2.001862
],
[
-1.051496,
-1.344933,
-0.539899
],
[
0.091254,
0.688814,
0.821535
],
[
-1.337249,
-0.903267,
-0.631542
],
[
-2.061825,
-0.389504,
1.77597
],
[
-0.626044,
1.202455,
2.149049
],
[
0.271248,
-2.023879,
-2.935625
],
[
2.551784,
-1.872085,
1.707283
],
[
1.684147,
-4.270527,
0.465534
],
[
0.09488,
-0.860646,
-0.508119
],
[
2.994801,
0.57648,
6.505502
],
[
0.875898,
-0.393614,
0.988046
],
[
-4.091522,
4.915928,
-4.512215
],
[
-0.131018,
0.495491,
0.864867
],
[
2.340327,
0.011841,
-1.629679
],
[
0.780643,
-0.48455,
-0.170915
],
[
-1.677822,
0.114869,
-1.043151
],
[
0.961062,
-2.196379,
1.061831
],
[
1.376299,
-0.490236,
0.365773
],
[
0.399611,
-1.17076,
-1.902632
],
[
-1.941048,
-3.969536,
1.601745
],
[
0.168811,
0.150517,
0.314108
],
[
-0.040028,
2.147603,
-1.578072
],
[
-1.085231,
-0.46046,
0.034561
],
[
-0.537873,
-0.262747,
-1.371709
],
[
0.847916,
-1.284424,
0.261226
],
[
0.847673,
-0.994755,
-0.937695
],
[
-0.140715,
-0.839263,
-2.038996
],
[
-2.141704,
0.413108,
0.569194
],
[
0.333504,
1.136665,
0.134418
],
[
-0.819502,
-3.783881,
1.149024
],
[
-1.345515,
-0.335518,
-3.252463
],
[
0.061871,
-0.358671,
1.124643
],
[
1.105925,
-1.793737,
2.09812
],
[
-0.625736,
-4.555691,
-2.514245
],
[
-0.198639,
0.275862,
2.169246
],
[
-0.723386,
1.343164,
1.280176
],
[
-1.240845,
1.27251,
-0.128678
],
[
0.716334,
-0.456486,
-0.672957
],
[
0.713583,
-0.316217,
0.627153
],
[
1.744139,
3.963335,
-0.467128
],
[
-1.068657,
1.217629,
2.160719
],
[
0.06552,
1.797799,
0.129293
],
[
0.771258,
0.645655,
-0.302624
],
[
0.335501,
0.734739,
-1.956402
],
[
-1.915019,
0.693086,
-1.122324
],
[
-0.109243,
3.424851,
2.692279
],
[
-2.419843,
1.175757,
-2.56055
],
[
-0.281118,
0.035018,
-0.645874
],
[
-0.860637,
0.337588,
-0.466768
],
[
-0.01423,
0.92979,
-1.481673
],
[
0.020553,
0.763818,
2.203478
]
] |
[] | null | null | null | null | null | null | 7.827323
| 2.5238
| null |
CO_1960302669393120463812581
|
1960302669393120463812581215084329323036729319703607788538526209212843590404391720321065351622694981399569226314062005464754373768157480925655641928545840
|
9012392674491654085100403038456712933314073586650800266130445683091328234879635186012372224161050831060999228228296247876287784498742241431566448070162732
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.45004,
2.72902,
9.2363
],
[
1.6626,
7.42535,
0.39305
],
[
4.42366,
4.13329,
2.55215
],
[
5.76986,
5.71894,
0.12589
],
[
0.74049,
9.19344,
8.27516
],
[
0.51526,
8.65949,
5.51954
],
[
9.52064,
4.84335,
8.82826
],
[
1.34229,
3.8748,
2.9715
],
[
3.45279,
7.99129,
5.36633
],
[
8.55546,
3.18347,
6.64281
],
[
3.29065,
0.02047,
0.62753
],
[
7.96944,
0.73893,
1.0646
],
[
0.94639,
1.62552,
1.0371
],
[
7.43544,
6.92994,
9.17202
],
[
1.32973,
6.9389,
3.57928
],
[
5.56026,
3.71765,
5.51813
],
[
0.97396,
1.93437,
5.41422
],
[
3.90786,
1.24046,
5.11413
],
[
5.20118,
6.17821,
7.23682
],
[
5.18445,
1.28879,
2.13769
],
[
4.70489,
7.10987,
6.16831
],
[
-0.26595,
2.52442,
6.1767
],
[
0.90913,
7.39583,
2.03651
],
[
6.79252,
0.86062,
2.32225
],
[
9.34824,
6.82843,
-0.53418
],
[
6.13037,
3.98561,
9.14022
],
[
4.05838,
1.3424,
3.44246
],
[
5.00086,
4.46544,
4.18402
],
[
4.35311,
-0.28817,
5.37135
],
[
4.81707,
5.28971,
1.38911
],
[
1.14794,
2.56113,
3.99457
],
[
0.14962,
7.49181,
4.51844
],
[
0.9089,
8.71279,
-0.34478
],
[
7.40297,
2.14827,
0.32854
],
[
2.89139,
4.23546,
2.83911
],
[
0.80571,
3.18527,
1.63563
],
[
1.04318,
5.30872,
3.59052
],
[
9.57997,
0.77312,
1.36074
],
[
3.11645,
8.28246,
0.52302
],
[
2.39582,
1.04524,
1.70511
],
[
7.74984,
9.17199,
-0.51945
],
[
4.4258,
6.19502,
8.68653
],
[
5.32499,
4.74629,
6.75273
],
[
-0.15779,
8.75949,
6.94578
],
[
4.87179,
0.35284,
0.78783
],
[
1.55922,
5.81961,
-0.25488
],
[
5.05185,
2.86981,
1.82481
],
[
9.0699,
4.258,
-0.27796
],
[
5.04008,
2.09211,
5.84319
],
[
2.04333,
8.16291,
6.01559
],
[
0.58921,
0.24985,
5.21261
],
[
9.26099,
4.48628,
7.28825
],
[
2.4285,
-0.38786,
9.01491
],
[
2.57705,
1.69127,
6.00582
],
[
0.19608,
0.7831,
9.28328
],
[
7.28434,
3.49583,
5.76213
],
[
2.91945,
7.15283,
4.03866
],
[
6.84438,
6.54339,
7.72111
],
[
6.98503,
6.72775,
0.59316
],
[
7.86011,
2.12607,
7.70548
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6833"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1129931798637749664107524
|
11299317986377496641075240118322959329383602638391527598444588492957380486448048617656298424424599498823295110646295927873403941739068719130207146975823381
| 2025-04-16T16:08:23
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.48593
|
[
[
0.629525,
1.437939,
-1.657319
],
[
1.353199,
-1.390161,
-0.174284
],
[
1.627593,
-4.637095,
1.144583
],
[
-4.011522,
-2.041331,
2.440747
],
[
0.953934,
0.72038,
2.051059
],
[
0.994413,
0.270156,
-2.147887
],
[
0.372078,
-0.804745,
-1.978377
],
[
1.088,
6.023554,
-2.740311
],
[
-2.132089,
-4.352226,
-0.511618
],
[
0.191192,
1.48218,
-1.482049
],
[
1.021129,
2.132035,
0.407016
],
[
-0.459127,
-1.883489,
2.799565
],
[
2.93066,
0.263839,
-1.023877
],
[
-0.256753,
2.412727,
3.929503
],
[
-0.412092,
1.266861,
-0.601439
],
[
2.139616,
3.157146,
-3.103575
],
[
1.656803,
-1.79888,
2.331562
],
[
-2.218943,
2.566857,
0.320811
],
[
-0.586734,
1.26256,
2.225264
],
[
0.965449,
-0.213054,
0.017049
],
[
2.489559,
0.135007,
0.489094
],
[
-0.091243,
0.002364,
0.472044
],
[
-0.079389,
0.401755,
2.839269
],
[
1.266238,
-0.310712,
0.039503
],
[
1.100212,
-0.804105,
0.178777
],
[
1.450485,
-0.942247,
-0.659024
],
[
1.624961,
-1.043232,
1.67011
],
[
0.822452,
1.063966,
0.892325
],
[
3.480745,
0.895662,
-0.711469
],
[
1.782767,
1.777204,
-3.553343
],
[
0.592953,
-2.228892,
2.081015
],
[
0.825291,
-0.755223,
-2.492008
],
[
-1.169271,
0.213957,
-0.339257
],
[
-0.742137,
-0.178995,
-0.026919
],
[
-4.261432,
-2.000483,
0.286805
],
[
1.75799,
1.934238,
1.321649
],
[
-0.63878,
-1.839679,
-0.894448
],
[
-6.368771,
-1.998946,
2.198337
],
[
-1.767676,
-1.321906,
0.17199
],
[
1.468264,
0.002584,
-1.266135
],
[
-0.004714,
-2.063216,
-1.781334
],
[
1.871315,
-0.976124,
-1.419271
],
[
-2.114379,
0.705085,
-0.84524
],
[
-2.038552,
1.406451,
0.85248
],
[
-2.858708,
-2.145496,
-2.107298
],
[
0.827864,
0.238479,
-0.79304
],
[
-0.066085,
2.169429,
0.448076
],
[
-1.354967,
0.588434,
-2.072067
],
[
-2.778903,
-2.905955,
-1.837765
],
[
-0.50424,
1.016112,
2.706501
],
[
-0.148129,
-0.415458,
1.313362
],
[
0.011307,
0.963222,
2.718308
],
[
0.026792,
-1.742925,
1.703926
],
[
-1.61628,
0.808742,
-1.842529
],
[
2.014226,
-1.286752,
-2.944806
],
[
-2.131425,
-1.020588,
-0.031892
],
[
1.738225,
1.498209,
-0.390241
],
[
-1.797133,
0.345932,
-3.24704
],
[
3.00862,
2.403889,
1.091838
],
[
-1.457051,
1.558673,
3.52509
]
] |
[] | null | null | null | null | null | null | 7.027782
| 2.901106
| null |
CO_1323128735312836618657478
|
13231287353128366186574783673075470645247637662526387651614046095233594370543288136653234082121221968966679603152904720074393079342995137698010832523894990
|
10695719074025765580092028532674265642829986578969139107142346128712385948045322852523533747848994102078148419225337152636639849769679279851407606969273489
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.92278,
3.13106,
8.93646
],
[
0.81087,
8.21483,
0.17923
],
[
4.05986,
4.7916,
2.53286
],
[
5.23244,
5.89453,
-0.23906
],
[
-0.11895,
0.26648,
8.62628
],
[
-0.00314,
9.17304,
5.26147
],
[
8.75091,
5.40682,
8.47438
],
[
0.97372,
4.30642,
2.79391
],
[
2.6962,
8.18296,
5.1209
],
[
8.38776,
3.29017,
6.31096
],
[
2.47782,
0.66695,
0.34215
],
[
7.42231,
1.23104,
0.9037
],
[
0.02989,
2.16846,
1.12148
],
[
6.55149,
7.46166,
8.60748
],
[
0.404,
7.27265,
3.28818
],
[
5.56026,
3.71765,
5.51813
],
[
0.87259,
2.16411,
5.00751
],
[
3.89211,
1.32344,
5.18614
],
[
4.35989,
6.18699,
7.03607
],
[
4.58209,
1.84244,
2.1119
],
[
3.20143,
6.80141,
5.97295
],
[
9.68645,
2.5787,
5.61948
],
[
0.28513,
7.90109,
1.67636
],
[
6.17559,
1.43823,
2.07965
],
[
7.82733,
6.73584,
8.01775
],
[
5.42581,
3.91085,
9.17396
],
[
3.74214,
1.48866,
3.50901
],
[
4.68582,
4.11692,
4.07159
],
[
3.45155,
-0.18941,
5.66347
],
[
4.75477,
5.78938,
1.55105
],
[
0.81214,
3.12868,
3.7408
],
[
9.27194,
7.89998,
4.08343
],
[
-0.24053,
8.70552,
9.05735
],
[
7.14592,
2.49247,
0.00615
],
[
2.55239,
5.18569,
2.6932
],
[
0.23814,
3.7253,
1.39884
],
[
0.18429,
5.68481,
3.35795
],
[
9.0088,
1.38386,
1.62677
],
[
2.42984,
8.82649,
0.04348
],
[
1.37642,
1.29598,
1.47058
],
[
7.16053,
9.55459,
-0.36147
],
[
3.6011,
5.86126,
8.62626
],
[
5.44027,
4.94151,
6.66695
],
[
9.41931,
-0.23705,
6.79692
],
[
4.04392,
1.13402,
0.7849
],
[
0.42197,
6.67446,
-0.35852
],
[
4.1591,
3.32204,
1.72532
],
[
8.5141,
4.75206,
-0.43342
],
[
5.18036,
2.2557,
6.05995
],
[
1.30745,
8.4415,
5.8118
],
[
0.44279,
0.6034,
4.64765
],
[
9.01724,
4.65737,
6.94637
],
[
1.49233,
0.80428,
8.72906
],
[
2.47168,
2.0496,
5.78823
],
[
9.00518,
1.32788,
9.19152
],
[
7.27883,
3.86177,
5.21658
],
[
1.94742,
7.45913,
3.78567
],
[
5.35212,
7.46202,
7.59906
],
[
6.29882,
6.98708,
-0.19031
],
[
7.53458,
2.34114,
7.30412
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5594"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1130022861481047394140090
|
11300228614810473941400909425696367414255677813246467349633964562867529175601441634286684542714186841888236725688685532298739215782667304811757976811172988
| 2025-04-16T15:42:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.389401
|
[
[
-0.466202,
-3.864259,
2.517934
],
[
-1.259795,
-1.096281,
-0.511253
],
[
0.355438,
-0.407023,
-5.46662
],
[
-1.691833,
3.51867,
0.385234
],
[
3.132921,
-1.269699,
4.070142
],
[
0.31129,
-1.123167,
-4.774591
],
[
-4.623799,
-0.621921,
-1.140028
],
[
-2.176796,
-0.36002,
2.626636
],
[
0.349967,
3.212002,
0.910583
],
[
0.801673,
-1.224265,
0.075185
],
[
2.56214,
-0.880719,
-2.538871
],
[
-3.615104,
-0.553804,
-2.336871
],
[
-0.847005,
-0.374845,
0.322797
],
[
-2.893218,
-1.642391,
-0.324956
],
[
0.233503,
0.707094,
-0.027231
],
[
1.777168,
-1.493464,
-3.84035
],
[
-4.870747,
2.203444,
-1.749788
],
[
1.266652,
-2.200139,
1.846413
],
[
2.085789,
-2.446222,
2.718572
],
[
-1.883421,
3.550234,
-0.12072
],
[
-2.19519,
0.720186,
-1.211126
],
[
-0.53585,
0.501211,
1.540382
],
[
0.079992,
1.073586,
-3.893987
],
[
4.138738,
-1.860386,
0.51564
],
[
1.918086,
1.025515,
-0.249829
],
[
-0.447718,
-0.118678,
-0.262655
],
[
-0.123272,
0.069878,
-2.171356
],
[
1.499102,
0.881075,
4.991195
],
[
-2.305637,
-0.846188,
-0.5992
],
[
-0.412358,
-1.059523,
0.805129
],
[
0.628633,
-1.272186,
-1.095797
],
[
-0.614056,
0.977648,
2.605486
],
[
-2.179124,
-1.115162,
0.817925
],
[
3.231902,
-0.809376,
-0.091719
],
[
-1.136295,
0.214541,
0.729252
],
[
-0.765869,
2.2968,
1.330563
],
[
-0.038903,
-2.55721,
-1.361059
],
[
3.346624,
1.720444,
-1.578391
],
[
0.418802,
-0.458003,
0.723922
],
[
-1.266278,
-0.093804,
1.897494
],
[
0.661837,
1.470197,
0.93994
],
[
0.670336,
2.239164,
-2.614557
],
[
-2.741673,
1.96635,
2.909529
],
[
-1.40778,
-0.048786,
-0.460398
],
[
-0.780788,
0.618152,
0.543651
],
[
2.613955,
1.325916,
1.234645
],
[
-1.631572,
-2.921366,
-0.381814
],
[
2.877375,
1.270928,
-0.352401
],
[
-0.605649,
2.015593,
1.673532
],
[
-0.530964,
-0.62168,
-3.586471
],
[
3.462338,
-0.64499,
2.441569
],
[
0.794466,
-0.699948,
0.504178
],
[
0.442367,
0.128808,
0.64648
],
[
0.648035,
-0.311939,
0.641929
],
[
-2.194032,
0.625321,
0.21785
],
[
1.410854,
-0.408091,
-0.193996
],
[
3.189591,
0.892987,
1.685673
],
[
-0.637456,
-0.265423,
0.951859
],
[
0.1521,
1.12436,
-0.361544
],
[
1.790625,
-0.670181,
-2.540334
]
] |
[] | null | null | null | null | null | null | 5.625042
| 2.906141
| null |
CO_1182932528649795411894454
|
11829325286497954118944540387149544604688199555871467757954737561123871576623563176224351518477886554075304784015661119605950859096975787840410688040251240
|
9786712896714969507068002563552178920566543325503285755131094164757446434393514799750168598972954141032796302461492173511667272886634524482048737540187009
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.90533,
2.76064,
9.43661
],
[
0.93285,
7.60119,
0.85396
],
[
4.48965,
3.84503,
2.93448
],
[
5.23253,
5.15662,
0.12844
],
[
0.2186,
-0.33088,
8.99647
],
[
-0.12433,
8.90549,
5.93988
],
[
9.34518,
5.31709,
-0.56113
],
[
1.39497,
3.86772,
3.18134
],
[
2.75258,
8.04517,
5.8444
],
[
8.28097,
3.14663,
6.88772
],
[
2.55317,
-0.02593,
1.01382
],
[
7.46463,
0.71252,
1.37285
],
[
0.28398,
1.59182,
1.62584
],
[
7.06291,
7.52265,
-0.45493
],
[
0.5924,
6.93978,
3.89228
],
[
5.56026,
3.71765,
5.51813
],
[
0.70538,
1.77521,
5.53371
],
[
3.75578,
1.0142,
5.3213
],
[
4.57849,
6.01935,
7.48137
],
[
4.85858,
0.73379,
2.59614
],
[
3.62753,
6.959,
6.65911
],
[
9.65264,
2.38578,
6.25257
],
[
0.29825,
7.51994,
2.44592
],
[
6.32721,
0.3306,
2.47667
],
[
8.28419,
6.52916,
-0.42107
],
[
5.58234,
3.54234,
9.12668
],
[
4.04895,
0.25103,
3.94661
],
[
5.46835,
4.47238,
3.92608
],
[
3.94665,
-0.35707,
6.33964
],
[
4.51748,
4.75318,
1.50566
],
[
0.61625,
3.08595,
4.46293
],
[
9.48534,
7.48351,
4.52216
],
[
0.50624,
8.64778,
-0.41873
],
[
6.69033,
2.01855,
0.50159
],
[
2.96691,
3.64993,
3.28867
],
[
0.90898,
3.08386,
1.79299
],
[
1.05433,
5.42903,
3.75736
],
[
8.86636,
0.90133,
2.12257
],
[
2.45475,
8.12744,
0.85092
],
[
1.63945,
0.77751,
2.03016
],
[
7.34133,
9.06278,
-0.13131
],
[
3.79901,
5.11559,
8.83719
],
[
5.31841,
4.96976,
6.38534
],
[
9.17417,
-0.48773,
7.42915
],
[
4.16091,
0.22684,
1.2186
],
[
0.68438,
5.99794,
0.30126
],
[
5.18269,
2.43711,
2.64295
],
[
8.38693,
4.1535,
0.32908
],
[
4.93998,
2.1374,
5.34441
],
[
1.3517,
8.59141,
6.84635
],
[
9.67374,
0.31526,
4.85333
],
[
8.80838,
4.47417,
7.71445
],
[
1.85845,
-0.05976,
9.37208
],
[
2.26996,
1.57021,
5.64034
],
[
0.11913,
1.46783,
0.01647
],
[
7.13334,
3.44453,
5.78115
],
[
1.91518,
7.67258,
4.46716
],
[
5.91111,
6.90934,
7.9477
],
[
6.0925,
6.50837,
0.53238
],
[
7.43596,
2.26529,
8.04403
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2748"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1130623847281032134411852
|
11306238472810321344118524875166410953995658560835687839931292290573082271182409068337932731392446502796249125398416051318550003913876428841820968068559210
| 2025-04-16T21:56:50
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.813395
|
[
[
-4.684879,
-4.08747,
3.115204
],
[
5.041663,
-0.265413,
1.582063
],
[
0.868263,
1.20042,
-3.513778
],
[
-2.097888,
3.037383,
0.152754
],
[
1.792634,
-3.947551,
-1.593985
],
[
-0.337336,
3.540642,
-2.205352
],
[
-0.381248,
1.461556,
-1.813909
],
[
-3.739247,
0.07035,
1.662682
],
[
1.87148,
0.844266,
1.244785
],
[
2.770294,
-0.202091,
-3.788319
],
[
2.67698,
-1.691473,
-0.295574
],
[
-1.161689,
-1.175412,
-1.399093
],
[
0.926097,
3.22134,
-1.590482
],
[
2.45509,
0.056077,
3.239318
],
[
1.684095,
-0.789446,
0.46246
],
[
-1.510384,
0.023889,
1.715839
],
[
-0.241425,
-0.002274,
-0.357744
],
[
1.389756,
-1.083352,
0.910298
],
[
-2.062176,
3.349095,
-2.748667
],
[
-0.976592,
-0.136811,
0.671865
],
[
1.205202,
-1.397225,
0.73376
],
[
-1.104721,
0.287139,
-0.762477
],
[
-1.628027,
1.67955,
-2.967315
],
[
-0.008752,
0.289466,
-0.785125
],
[
2.522662,
-0.695554,
-0.030309
],
[
2.800253,
-5.627323,
-2.380759
],
[
1.555477,
0.026779,
-0.190079
],
[
-0.932463,
1.893712,
-2.788645
],
[
-1.0496,
-0.219326,
-1.056004
],
[
-1.363342,
-0.584153,
2.453092
],
[
-0.093991,
-1.075077,
0.356875
],
[
0.065874,
-0.804047,
-1.521464
],
[
-1.546361,
2.335883,
-1.039875
],
[
-1.336833,
1.394517,
0.155215
],
[
1.765481,
0.016086,
-0.295156
],
[
1.011839,
-1.123877,
-0.491439
],
[
0.999945,
-1.028956,
0.228242
],
[
-2.761344,
-1.432448,
1.478581
],
[
-0.093964,
-0.062823,
0.234925
],
[
-1.344257,
1.511485,
2.28059
],
[
-1.326836,
0.479902,
-0.607134
],
[
-1.99986,
-1.862115,
4.161655
],
[
-0.264205,
-1.653047,
-1.178507
],
[
-0.668029,
1.629498,
1.965003
],
[
-0.044362,
-0.752269,
0.92551
],
[
-0.211763,
1.1983,
1.168659
],
[
-0.066801,
-2.056788,
0.82138
],
[
4.445346,
2.059372,
1.3812
],
[
0.487942,
0.93698,
0.266484
],
[
1.798421,
-0.759542,
-0.033596
],
[
-1.36186,
-1.240643,
0.628748
],
[
0.79733,
2.577296,
1.965509
],
[
-2.181812,
0.763905,
-1.616337
],
[
0.262721,
1.010193,
0.572451
],
[
0.113278,
-0.328901,
0.833924
],
[
2.764798,
-2.86046,
1.538546
],
[
-3.358035,
-0.310183,
1.898601
],
[
-0.742463,
1.796088,
-0.888162
],
[
0.001964,
2.444428,
-1.354589
],
[
-1.409043,
-1.895463,
-1.517611
]
] |
[] | null | null | null | null | null | null | 6.954135
| 2.741014
| null |
CO_1421989789074149316695589
|
1421989789074149316695589386717382535935511796843446480314603205841462654548928009576854841182875381317611729480786824665818876725532743052204493096036839
|
9243198163183003243883107786471942734711766894617391173343228072461437726316657884759840057835013561859842855201062856489407417135578762741949288677807683
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.02326,
3.48806,
-0.41127
],
[
0.14591,
7.66007,
0.60878
],
[
3.91559,
4.27262,
2.90137
],
[
4.74493,
5.5444,
0.12059
],
[
-0.28728,
-0.07497,
9.29694
],
[
0.11716,
8.76009,
6.00338
],
[
8.18237,
5.08609,
9.11256
],
[
0.93574,
4.11123,
3.40669
],
[
2.83938,
8.10466,
5.26323
],
[
7.94693,
3.17189,
6.91336
],
[
2.2554,
-0.06188,
0.85794
],
[
7.28468,
0.92236,
1.63355
],
[
0.07036,
1.72648,
1.74445
],
[
6.33692,
7.84465,
-0.3874
],
[
0.55699,
7.15452,
3.69852
],
[
5.56026,
3.71765,
5.51813
],
[
0.51624,
2.04733,
5.83572
],
[
3.45058,
1.34273,
5.27181
],
[
4.65802,
6.14197,
7.26874
],
[
4.42069,
1.46784,
2.30622
],
[
3.70092,
6.9782,
6.07771
],
[
9.46074,
2.37859,
6.70316
],
[
0.08508,
7.58731,
2.27001
],
[
6.00297,
1.07622,
2.7055
],
[
7.19911,
6.37608,
9.06707
],
[
5.55282,
4.27371,
-0.05724
],
[
3.32315,
1.34165,
3.61995
],
[
4.96634,
4.14792,
4.13894
],
[
3.79781,
-0.21297,
5.81211
],
[
3.88173,
5.3471,
1.48816
],
[
0.37046,
3.24393,
4.70053
],
[
9.6126,
7.58137,
4.60105
],
[
9.59693,
8.81723,
-0.5654
],
[
7.18069,
1.98564,
0.37986
],
[
2.47371,
4.33411,
3.60356
],
[
0.28596,
3.3477,
2.1232
],
[
0.20663,
5.57307,
3.59384
],
[
8.82535,
1.17908,
2.18052
],
[
1.84371,
8.11501,
0.47553
],
[
1.32656,
0.74296,
1.85613
],
[
7.07973,
9.1114,
0.49585
],
[
3.87695,
5.4061,
8.39973
],
[
5.57779,
5.05738,
6.5698
],
[
9.2106,
8.9321,
6.91053
],
[
3.80115,
0.56864,
1.05735
],
[
0.07635,
6.14744,
-0.07167
],
[
4.30289,
3.05546,
1.88383
],
[
7.78884,
4.649,
0.21987
],
[
4.74289,
2.27366,
5.78796
],
[
1.60763,
8.40798,
6.33406
],
[
0.29045,
0.44453,
5.55843
],
[
8.31357,
4.54486,
7.55476
],
[
1.42924,
-0.12861,
9.31705
],
[
2.14318,
1.92413,
6.01663
],
[
9.68158,
1.78354,
-0.30006
],
[
7.14173,
3.63838,
5.46035
],
[
2.38787,
7.60082,
3.72496
],
[
5.33144,
7.392,
8.07092
],
[
5.65117,
6.773,
0.70509
],
[
7.13242,
2.49446,
8.08471
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6033"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1130716596931976666440093
|
11307165969319766664400935142207409617251830890074872488757211785208988727604683629320227118821900798328200421069862830687676388897610353304024170886003540
| 2025-04-17T18:16:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.617457
|
[
[
1.879726,
1.247998,
-2.771801
],
[
-1.200134,
0.850884,
0.098668
],
[
-3.094046,
3.057791,
3.108668
],
[
-4.577054,
2.41419,
0.201778
],
[
1.78686,
-0.506527,
-0.872875
],
[
-0.446455,
3.975333,
2.136633
],
[
0.192294,
-0.926721,
-2.760676
],
[
-5.464168,
-1.028454,
2.044247
],
[
0.208426,
-5.21043,
0.026334
],
[
3.273718,
0.945662,
2.825653
],
[
0.305192,
0.306051,
1.227723
],
[
3.583834,
-2.137641,
1.946651
],
[
-2.085977,
-1.386523,
-1.841779
],
[
1.796996,
-0.433521,
2.632967
],
[
0.781903,
-0.005918,
0.242433
],
[
1.713992,
0.091717,
-3.811982
],
[
0.064868,
0.867269,
0.308156
],
[
-1.38459,
-0.658203,
1.548506
],
[
-2.13887,
-1.168504,
1.253153
],
[
-1.654697,
-1.671663,
-0.445895
],
[
1.395663,
0.697753,
2.103409
],
[
2.154143,
-0.466384,
-0.410087
],
[
-0.085368,
0.309507,
0.539348
],
[
-0.862188,
1.235874,
0.106101
],
[
-1.108662,
-0.21562,
0.155178
],
[
-0.444418,
-1.681919,
-0.502709
],
[
-0.139211,
0.056473,
-1.685939
],
[
0.794228,
0.141177,
-2.210934
],
[
2.292332,
2.942688,
-1.103007
],
[
-0.389388,
-1.658356,
-0.873309
],
[
0.809617,
0.455932,
0.287476
],
[
-0.177998,
0.055687,
0.20728
],
[
0.358937,
2.702011,
-0.804121
],
[
-1.833291,
-1.456828,
0.462665
],
[
7.990657,
0.202879,
-0.292475
],
[
1.117112,
1.253395,
-0.096455
],
[
-0.232928,
0.822358,
0.391175
],
[
-0.726502,
-0.847675,
-2.544061
],
[
2.46855,
3.399796,
-0.747723
],
[
1.860161,
-3.323437,
0.674141
],
[
-0.648045,
-1.104465,
-0.778234
],
[
2.80925,
1.071606,
1.468623
],
[
1.010155,
0.879927,
-0.996822
],
[
0.876388,
-1.10315,
0.605621
],
[
-1.678862,
-2.116599,
-0.366733
],
[
-1.736189,
-3.152478,
-0.736061
],
[
1.443051,
-1.361272,
1.223479
],
[
0.003358,
2.896903,
-1.362087
],
[
0.350607,
-1.00121,
0.263476
],
[
-1.144925,
0.238571,
1.344265
],
[
0.380385,
-1.886619,
-0.571707
],
[
-0.462426,
-1.36229,
1.679265
],
[
1.370559,
1.049216,
1.666691
],
[
-1.0484,
-1.191319,
0.296568
],
[
-2.435032,
-1.018222,
0.554792
],
[
-5.623536,
0.846361,
-1.767895
],
[
-1.736725,
0.992525,
-1.26156
],
[
-1.618929,
0.088862,
-1.609474
],
[
1.390254,
3.461109,
-0.852883
],
[
-0.289962,
0.549678,
0.445009
]
] |
[] | null | null | null | null | null | null | 7.998581
| 2.715115
| null |
CO_5787241973570864116291323
|
5787241973570864116291323054795827097113315674001412368068161146216041439941399800738391124882310262877088205853956658106419400606810865217147731492297797
|
1149888274928374307481159920453050063535153330848410101652834833714453931656083889219233128193249199943227446235006329315050656868176763516475885382674753
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.4183,
3.0302,
9.10097
],
[
1.24639,
7.82646,
0.1112
],
[
4.56924,
4.06232,
2.2357
],
[
5.56524,
5.60666,
-0.17289
],
[
0.13416,
-0.42002,
8.50469
],
[
0.10079,
8.73777,
4.9233
],
[
9.23355,
5.23158,
8.58091
],
[
1.34729,
3.95345,
2.44166
],
[
3.07074,
8.26921,
4.87846
],
[
8.40296,
3.31471,
6.31464
],
[
3.0133,
0.22538,
0.01412
],
[
7.91703,
0.97427,
0.77533
],
[
0.68582,
1.86969,
0.88216
],
[
6.81576,
7.30968,
8.79679
],
[
1.12328,
6.97868,
3.0159
],
[
5.56026,
3.71765,
5.51813
],
[
0.68217,
1.98715,
4.82344
],
[
3.97443,
1.40383,
4.78317
],
[
4.65709,
6.29179,
7.00247
],
[
5.35678,
1.44326,
1.81766
],
[
3.72778,
6.96541,
5.76551
],
[
9.54137,
2.48461,
5.56002
],
[
0.72481,
7.69848,
1.62468
],
[
6.83961,
0.75451,
1.9704
],
[
8.21334,
6.48675,
8.61573
],
[
6.11704,
3.94057,
9.18223
],
[
4.73391,
1.28009,
3.35618
],
[
4.83957,
4.06789,
3.98083
],
[
3.92778,
-0.1787,
5.40278
],
[
4.98007,
5.48855,
1.44124
],
[
0.53637,
2.97299,
3.55557
],
[
-0.14784,
7.45336,
3.99917
],
[
-0.18133,
8.19473,
9.15867
],
[
7.97943,
2.46996,
0.25631
],
[
2.81388,
3.82176,
2.2009
],
[
0.49034,
3.3889,
1.19983
],
[
0.8906,
5.42171,
2.79007
],
[
9.53742,
1.02254,
1.50343
],
[
2.70431,
8.42404,
0.21233
],
[
2.26989,
1.61983,
0.75509
],
[
7.60267,
9.45768,
-0.72062
],
[
3.86704,
5.55843,
8.42138
],
[
5.08503,
4.76081,
6.59504
],
[
9.36219,
9.07341,
6.07365
],
[
4.62491,
0.76751,
0.45854
],
[
0.78405,
5.89917,
9.26237
],
[
5.14599,
2.97791,
1.22791
],
[
9.09725,
4.48678,
-0.43249
],
[
4.87272,
2.29485,
5.81874
],
[
1.64183,
8.69208,
5.3275
],
[
0.06223,
0.49078,
4.73469
],
[
9.13627,
4.76756,
6.90661
],
[
1.78779,
9.14671,
7.88125
],
[
2.45267,
2.0621,
4.88171
],
[
0.11471,
1.12446,
9.08435
],
[
7.3131,
3.67506,
5.28002
],
[
2.71277,
7.22151,
3.60314
],
[
5.96059,
7.21987,
7.46223
],
[
6.45391,
6.89109,
0.06364
],
[
7.67161,
2.46559,
7.5573
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_105"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1130479806177951067840800
|
11304798061779510678408005073480038769101204347079338633981946657010638766188819433242034740063133787047830811030647968908375140530418586452469969467566301
| 2025-04-16T21:51:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.570643
|
[
[
-0.350845,
1.237378,
2.739949
],
[
2.727943,
2.793067,
1.683128
],
[
-0.225623,
-0.822057,
0.41612
],
[
3.06214,
-2.048649,
3.813909
],
[
0.739989,
3.834817,
-0.706613
],
[
-0.007966,
-3.546233,
1.544937
],
[
-1.390403,
-0.447348,
1.541422
],
[
-3.282738,
-3.757762,
0.126844
],
[
-4.129972,
0.843039,
-0.397206
],
[
1.931877,
1.71661,
-3.557445
],
[
-1.806184,
3.264608,
-1.460598
],
[
3.463608,
-4.145813,
1.671025
],
[
1.710167,
1.972926,
0.046339
],
[
-0.545828,
1.830074,
4.962929
],
[
0.99918,
5.269076,
4.42479
],
[
-0.30771,
-1.850589,
0.72811
],
[
2.201579,
-1.023893,
0.889406
],
[
-1.940508,
-0.910689,
-2.928563
],
[
3.293577,
-1.916005,
4.730368
],
[
-3.274301,
-1.231162,
3.153068
],
[
-0.627694,
0.224698,
-1.098615
],
[
-2.847386,
0.228779,
1.753011
],
[
-0.60997,
0.241964,
-1.887097
],
[
1.86841,
1.281954,
0.677775
],
[
1.687334,
-1.555764,
-0.188172
],
[
1.094973,
-1.001178,
-1.414327
],
[
2.17543,
-0.167364,
-2.629745
],
[
-1.496111,
1.8619,
-4.988838
],
[
2.281411,
-0.931793,
-0.1646
],
[
0.329048,
-0.487588,
-0.42456
],
[
-0.260256,
1.684971,
-1.438923
],
[
3.00025,
2.745115,
-1.199628
],
[
-0.030516,
-1.577476,
2.341247
],
[
-0.091617,
2.761429,
-2.445449
],
[
3.214755,
0.765908,
-0.2236
],
[
-0.000384,
-1.45011,
-0.379703
],
[
-1.131594,
-2.928451,
0.249734
],
[
-4.680948,
-0.33235,
0.086835
],
[
-2.270039,
-2.350867,
-0.075368
],
[
2.432479,
-1.624711,
-0.584995
],
[
0.12213,
-0.549055,
-0.671297
],
[
-2.654152,
1.411499,
-5.456993
],
[
-0.149223,
2.174848,
0.584379
],
[
-2.850919,
0.733647,
0.014384
],
[
0.113848,
0.610421,
0.220483
],
[
-0.075856,
-1.494303,
-0.914671
],
[
0.723484,
0.469287,
0.667846
],
[
-1.615269,
-0.993693,
0.586419
],
[
1.428214,
0.900866,
1.739252
],
[
0.848922,
-0.722143,
-1.222588
],
[
0.286535,
-0.017291,
0.336087
],
[
0.442096,
0.212748,
-1.143711
],
[
1.391102,
-0.737579,
0.926205
],
[
-2.398853,
1.246667,
0.250182
],
[
-0.814821,
-0.583083,
-1.239544
],
[
2.4682,
-1.450229,
1.794597
],
[
-0.638845,
-0.617849,
-1.032084
],
[
-4.538415,
-0.969536,
-4.745546
],
[
1.950961,
1.575169,
-0.303042
],
[
-0.94821,
0.290426,
0.229817
]
] |
[] | null | null | null | null | null | null | 6.952718
| 3.044504
| null |
CO_8262501047913131804384321
|
8262501047913131804384321601024049738838847608124626908778281127124377721067484284007353968157874494882950290227892706287749109092416118672558282457484018
|
5791417153143523770503531736419877586961071682139269414873937797470922111143320477991155767192574539656975601655975624103953090775540459175207952998972010
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.00941,
2.87974,
9.07803
],
[
0.77861,
7.46545,
0.37812
],
[
4.46979,
4.29232,
2.55215
],
[
5.20427,
5.77468,
-0.01909
],
[
0.19468,
9.1427,
8.35358
],
[
0.26533,
8.80823,
5.25303
],
[
9.0317,
5.00768,
8.51702
],
[
1.40734,
3.9171,
2.92756
],
[
3.12748,
8.05495,
5.10127
],
[
8.30307,
2.96246,
6.55315
],
[
2.56278,
9.59981,
0.37685
],
[
7.39733,
0.90016,
1.01693
],
[
0.28385,
1.70667,
1.2324
],
[
6.77102,
7.14581,
8.95969
],
[
0.65782,
6.72783,
3.33664
],
[
5.56026,
3.71765,
5.51813
],
[
0.78656,
1.74958,
5.18041
],
[
3.8585,
1.20876,
5.26561
],
[
4.52334,
6.15713,
7.1706
],
[
4.83345,
1.40868,
2.08196
],
[
3.81045,
7.02258,
6.12613
],
[
9.72636,
2.40272,
5.75395
],
[
0.24286,
7.3209,
1.93255
],
[
6.22448,
0.59576,
2.13233
],
[
8.04952,
6.29874,
8.62244
],
[
6.03857,
4.3932,
-0.46155
],
[
3.82825,
1.38812,
3.6143
],
[
5.19282,
4.17139,
4.08038
],
[
3.97426,
9.39866,
4.97605
],
[
4.63936,
5.5614,
1.54804
],
[
1.17793,
2.65567,
3.97285
],
[
9.56047,
7.17797,
4.24596
],
[
-0.32852,
7.99544,
9.28346
],
[
7.0971,
2.20456,
0.25176
],
[
2.88742,
4.2372,
2.83234
],
[
0.63374,
3.37672,
1.58375
],
[
0.7844,
5.23721,
3.54859
],
[
9.04951,
1.07196,
1.66629
],
[
2.40592,
8.06244,
0.68919
],
[
1.50044,
0.79768,
1.78242
],
[
7.36711,
9.26552,
-0.39032
],
[
3.90139,
5.78665,
8.80918
],
[
4.84013,
4.5914,
6.65863
],
[
-0.20548,
8.92199,
6.83063
],
[
4.11693,
0.37048,
1.04378
],
[
0.45464,
5.53002,
9.53946
],
[
4.74469,
2.94541,
1.60833
],
[
8.7466,
4.37533,
-0.48537
],
[
4.98759,
2.19156,
5.71982
],
[
1.78109,
8.63692,
5.87495
],
[
0.08878,
0.28821,
4.79361
],
[
9.02664,
4.32048,
7.10343
],
[
1.84092,
-0.45939,
9.1927
],
[
2.36313,
1.43902,
5.82666
],
[
-0.23003,
0.87664,
9.55352
],
[
7.1579,
3.66888,
5.46498
],
[
2.31415,
7.34161,
3.84014
],
[
5.95823,
7.03368,
7.66762
],
[
6.2957,
6.91028,
0.25439
],
[
7.50901,
2.11219,
7.67773
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7478"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1131196930820311482001979
|
11311969308203114820019790872324096985314020845000372458463945564680428724948618780300507959111958507075266740753365432747937796998664542884079001388082859
| 2025-04-16T18:10:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.552413
|
[
[
-0.318901,
2.902247,
-2.620172
],
[
0.451242,
-0.295997,
-0.762471
],
[
5.026662,
-1.791002,
-3.027642
],
[
3.408417,
0.421481,
-0.474747
],
[
-5.296323,
-1.393664,
-0.74646
],
[
-3.418887,
1.751454,
1.259633
],
[
-0.5806,
-3.445721,
0.231604
],
[
1.74378,
-4.663249,
-0.540596
],
[
0.532153,
-1.039239,
1.813705
],
[
-9.017619,
2.812225,
1.909408
],
[
-0.752795,
0.84995,
-1.934167
],
[
0.411914,
-1.43639,
-1.568703
],
[
-2.094713,
1.250823,
2.581862
],
[
1.358307,
2.832743,
0.367416
],
[
1.484261,
-2.164291,
-4.045465
],
[
1.462672,
2.194268,
1.190655
],
[
3.015909,
-3.93774,
0.071071
],
[
-0.582536,
-1.717006,
-3.275701
],
[
1.024558,
4.669195,
-1.033323
],
[
-0.999351,
-0.07032,
-2.008042
],
[
-2.737096,
2.368554,
-1.334925
],
[
6.997016,
-3.016923,
-3.669337
],
[
0.767051,
1.031651,
-0.086207
],
[
0.853066,
1.068586,
-0.357007
],
[
0.88501,
0.602443,
0.213041
],
[
-1.08802,
1.667301,
0.58411
],
[
-0.872763,
-0.774123,
2.721948
],
[
1.316112,
-1.072167,
1.289761
],
[
0.79199,
1.583722,
-1.691714
],
[
0.062152,
-0.6169,
-0.455744
],
[
-0.623181,
1.938006,
0.48061
],
[
-1.960639,
0.504195,
0.577005
],
[
0.71974,
0.602819,
-0.380621
],
[
-0.722875,
-0.037068,
0.031209
],
[
-7.434361,
0.84992,
2.971968
],
[
-0.094294,
-0.223239,
-2.245819
],
[
0.43839,
2.128966,
1.058438
],
[
2.399599,
0.523014,
0.596004
],
[
-1.234108,
-0.118559,
0.189853
],
[
1.391473,
0.27821,
0.036863
],
[
-3.058827,
-0.697412,
-1.434594
],
[
-1.823844,
-2.676044,
4.740226
],
[
1.983609,
-2.447019,
-2.405137
],
[
3.144661,
1.679328,
0.851996
],
[
-0.696016,
0.801275,
1.176123
],
[
0.177981,
0.762502,
-0.093581
],
[
0.51709,
0.58229,
1.048479
],
[
-0.054589,
-0.386166,
2.13318
],
[
0.546015,
-0.08246,
0.747368
],
[
0.955278,
-0.165544,
-0.089713
],
[
0.763746,
-1.01366,
2.73785
],
[
0.416621,
-0.289408,
-1.63769
],
[
2.830712,
-0.667632,
1.63683
],
[
-2.703085,
0.213777,
1.041381
],
[
1.229988,
-0.999726,
-0.783956
],
[
2.735361,
0.659837,
0.373097
],
[
-0.61431,
0.253967,
-0.388386
],
[
1.201978,
0.652183,
0.621801
],
[
-2.771641,
-2.679035,
1.200052
],
[
-1.510219,
-0.500628,
0.591037
]
] |
[] | null | null | null | null | null | null | 9.637007
| 2.958795
| null |
CO_8342337034785062680672873
|
834233703478506268067287338582746758726078021588967533180981486279425089912723511529010020586997223310284204312754891827996116952324340249212129333758037
|
9389686351242617435855963333019513301968905124950996468229342765858817856186280104213313607068626687524422612035556361867632907162842403952945738355123944
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.67511,
3.09245,
0.01974
],
[
1.06399,
7.57617,
1.10533
],
[
4.26798,
4.12687,
2.79463
],
[
5.12527,
5.37241,
0.23458
],
[
0.4937,
-0.43199,
9.47771
],
[
0.3887,
9.03722,
6.01953
],
[
9.38876,
5.62428,
-0.50689
],
[
1.25768,
4.14968,
3.57181
],
[
3.19888,
8.1702,
5.9229
],
[
8.38264,
3.17271,
7.239
],
[
2.89371,
9.55036,
0.8742
],
[
7.68083,
0.60719,
1.99463
],
[
0.53271,
1.52215,
1.88946
],
[
7.02995,
7.58559,
-0.17299
],
[
0.95935,
7.12326,
4.17056
],
[
5.56026,
3.71765,
5.51813
],
[
0.55583,
2.13448,
5.92266
],
[
3.78755,
1.3317,
6.01317
],
[
4.90034,
5.95123,
7.5637
],
[
5.02329,
1.17642,
2.90242
],
[
4.04856,
7.00852,
6.70709
],
[
9.61115,
2.50611,
6.79254
],
[
0.51668,
7.59781,
2.64769
],
[
6.50767,
0.53705,
3.15165
],
[
8.28218,
6.64658,
-0.16007
],
[
6.22797,
4.01403,
-0.04976
],
[
4.18075,
1.19436,
4.24119
],
[
5.30476,
4.41676,
4.00386
],
[
4.11237,
-0.1973,
6.6604
],
[
4.21557,
5.20501,
1.56372
],
[
0.83227,
3.13328,
4.78124
],
[
0.03134,
7.62767,
5.29996
],
[
0.34011,
8.54863,
-0.01479
],
[
7.38311,
1.83098,
0.93337
],
[
2.92606,
4.05785,
3.41705
],
[
0.79993,
3.0483,
2.46599
],
[
0.5584,
5.50847,
3.82571
],
[
9.16535,
0.97905,
2.406
],
[
2.71732,
7.93425,
1.02238
],
[
1.71316,
0.46051,
2.29623
],
[
7.84449,
8.91193,
0.71281
],
[
4.08211,
5.22175,
8.6394
],
[
5.40052,
5.0552,
6.44849
],
[
9.44321,
8.92788,
7.08803
],
[
4.52282,
0.10711,
1.64457
],
[
0.83968,
6.03373,
0.50058
],
[
4.67574,
2.61445,
2.12123
],
[
8.89832,
4.20235,
0.18144
],
[
4.42303,
2.77633,
6.1631
],
[
1.82388,
8.73359,
6.6495
],
[
0.06637,
0.57733,
5.42287
],
[
8.74936,
4.67204,
7.84071
],
[
2.03539,
-0.20366,
9.70301
],
[
2.24522,
1.67115,
6.20708
],
[
0.10703,
1.45042,
0.31997
],
[
6.96611,
3.04804,
6.01763
],
[
2.5713,
7.42887,
4.55725
],
[
5.97988,
6.99032,
8.23186
],
[
5.96136,
6.83988,
0.69731
],
[
7.77267,
2.17624,
8.36814
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9426"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1131233335983935229623235
|
11312333359839352296232356780357795690221766196179249810636736587682839616490917391950062053737433854041509925023248013616197959188305006225280102411931090
| 2025-04-16T16:09:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.584573
|
[
[
2.703068,
-0.692711,
-0.690833
],
[
1.274558,
-0.907183,
-1.728488
],
[
0.388614,
-2.002885,
-3.731879
],
[
3.55796,
-2.459349,
2.657763
],
[
0.86266,
-3.128012,
-1.556273
],
[
0.019567,
1.316975,
-0.652328
],
[
1.363508,
2.140947,
-4.034557
],
[
-0.142609,
-0.968101,
1.048322
],
[
-2.196506,
0.554124,
-1.828345
],
[
1.890641,
-3.106106,
1.937826
],
[
0.873181,
-2.639692,
2.738613
],
[
-2.336414,
-1.115255,
-2.963563
],
[
-3.464816,
0.169862,
2.024682
],
[
-3.108727,
3.383254,
-0.673949
],
[
1.104251,
-2.891,
0.638082
],
[
-4.410742,
1.001684,
0.556621
],
[
0.447058,
1.285032,
0.974224
],
[
-1.251955,
4.269881,
-3.672857
],
[
0.145191,
-5.781259,
-0.747451
],
[
-1.715299,
3.767695,
-3.224643
],
[
-2.844721,
3.601939,
-1.270733
],
[
-0.275554,
1.076604,
-2.521385
],
[
-1.902503,
0.424533,
3.066934
],
[
1.296577,
0.531729,
-0.4452
],
[
4.535346,
-2.630182,
0.600236
],
[
-1.021097,
2.487001,
-0.261795
],
[
-1.422506,
-0.823843,
4.268171
],
[
2.599964,
-1.19208,
4.1554
],
[
-0.55144,
-4.773636,
1.663535
],
[
-0.855432,
-0.879031,
0.936845
],
[
-1.168347,
-0.431369,
0.705401
],
[
0.214769,
1.627943,
1.28399
],
[
0.40237,
-1.181759,
0.069815
],
[
-0.359502,
0.221925,
1.119388
],
[
0.255974,
0.668223,
0.488913
],
[
0.058247,
1.975186,
0.870451
],
[
0.451452,
1.204779,
-0.764566
],
[
4.05249,
0.995569,
1.458136
],
[
-0.789,
2.813015,
-2.17596
],
[
3.282241,
-1.390139,
-1.577274
],
[
-0.172586,
1.615554,
0.648125
],
[
-1.452399,
1.181498,
-4.046598
],
[
0.092491,
1.179833,
0.368894
],
[
-0.167391,
0.669758,
0.093988
],
[
0.232028,
0.296038,
0.274969
],
[
-0.525734,
0.952048,
0.296846
],
[
1.680866,
-0.107653,
1.339146
],
[
-3.775488,
-4.915841,
2.018902
],
[
-0.71768,
-0.25389,
-0.125389
],
[
2.314961,
-1.215907,
0.236227
],
[
-0.525766,
-2.352126,
-0.052422
],
[
1.199937,
3.754741,
1.532346
],
[
-0.112418,
0.976703,
-0.16393
],
[
0.270592,
-0.483878,
0.1819
],
[
-0.642019,
2.143482,
-2.192033
],
[
0.947242,
-0.426232,
-1.904111
],
[
-0.539833,
-0.961913,
0.013544
],
[
3.214478,
2.124038,
2.899459
],
[
-1.728558,
-0.623045,
-0.76234
],
[
-1.546177,
-0.112627,
0.599421
]
] |
[] | null | null | null | null | null | null | 6.518878
| 2.996172
| null |
CO_6559184399827620668313750
|
6559184399827620668313750041931233866390259598314360616376680341780738332478692482433538928175689378112305912855687162339554192116880799615415794047889808
|
9792944108023125290541714728595725993049095415042705185814466336581002338525153956494171247393201869584824603996607093992825568284540849636043712781269501
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.84159,
3.20346,
-0.10347
],
[
0.29474,
7.54163,
1.12237
],
[
3.61758,
4.04812,
3.08913
],
[
4.47117,
5.53422,
0.5531
],
[
9.44064,
-0.40682,
9.41415
],
[
-0.2489,
8.9749,
6.33609
],
[
8.68268,
5.41232,
-0.1323
],
[
0.64397,
4.14106,
3.85662
],
[
2.70902,
8.23724,
6.2199
],
[
7.9436,
3.32321,
7.23044
],
[
1.79275,
9.65522,
0.99302
],
[
6.88525,
0.55675,
1.64742
],
[
9.70252,
1.55127,
1.91152
],
[
6.41151,
7.38399,
-0.15654
],
[
0.39733,
7.34201,
4.161
],
[
5.56026,
3.71765,
5.51813
],
[
0.57426,
2.09851,
6.35092
],
[
3.74016,
1.1639,
6.01861
],
[
4.16946,
5.8733,
7.67229
],
[
4.22535,
0.84098,
2.91708
],
[
3.42973,
6.80095,
6.66232
],
[
9.5267,
2.49943,
7.30891
],
[
-0.05554,
7.52703,
2.64035
],
[
5.72055,
0.33755,
2.79785
],
[
7.68249,
6.64037,
0.12373
],
[
5.52601,
3.99893,
0.31869
],
[
3.70457,
0.8077,
4.3557
],
[
4.97231,
4.32471,
3.88985
],
[
3.83486,
-0.18284,
6.77105
],
[
3.62631,
5.15935,
1.82549
],
[
0.47498,
3.18392,
5.1615
],
[
9.27712,
7.7374,
4.8729
],
[
9.43245,
8.6227,
-0.05686
],
[
6.65786,
1.65798,
0.40663
],
[
2.22526,
4.30277,
3.7683
],
[
0.15107,
3.10101,
2.63424
],
[
0.09074,
5.60429,
4.30198
],
[
8.09948,
1.08549,
2.4622
],
[
1.88472,
7.90353,
1.34512
],
[
0.72219,
0.52044,
2.77827
],
[
6.75048,
8.92235,
0.18294
],
[
3.45879,
5.19961,
9.07105
],
[
4.6311,
4.567,
6.64956
],
[
8.88065,
8.98083,
7.36101
],
[
3.43444,
0.08955,
1.71732
],
[
0.20497,
6.00744,
0.50073
],
[
3.58991,
2.48219,
2.41563
],
[
8.37897,
4.08857,
0.52815
],
[
5.08495,
2.16959,
5.94665
],
[
1.25845,
8.76556,
6.90909
],
[
-0.10601,
0.67538,
6.05742
],
[
8.08475,
4.55679,
8.1513
],
[
1.47606,
0.17292,
-0.00991
],
[
2.26962,
1.91263,
6.4565
],
[
9.37354,
1.34751,
0.37686
],
[
7.08487,
3.86977,
5.9735
],
[
1.94787,
7.94072,
4.6715
],
[
5.42881,
6.60034,
8.18479
],
[
5.45374,
6.78313,
1.01424
],
[
7.06804,
2.34756,
8.24106
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_389"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1131208372745192516286853
|
11312083727451925162868538227766853273224567788665198864206292034279197733738465347383328230509564957424857029198920585662295334978115657833103525569403010
| 2025-04-16T16:29:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.987278
|
[
[
3.619029,
-0.005521,
-0.169322
],
[
-1.654589,
-3.161891,
3.662751
],
[
-1.413047,
1.196395,
1.772872
],
[
-0.367591,
-1.702919,
1.145265
],
[
-3.025676,
0.040379,
0.07287
],
[
-2.676957,
-1.825346,
-1.081028
],
[
-3.229603,
-0.875259,
-1.482767
],
[
0.748792,
-5.124881,
1.491948
],
[
1.128338,
-2.491367,
-3.364474
],
[
-0.975445,
1.991045,
-0.919957
],
[
-1.087572,
0.39572,
-1.194169
],
[
1.760706,
3.083062,
2.445551
],
[
-0.943754,
-0.019933,
2.600413
],
[
1.811996,
1.348114,
0.767295
],
[
3.334552,
-2.786899,
0.206022
],
[
1.979242,
-4.131484,
0.99234
],
[
-1.46337,
7.375848,
1.760366
],
[
3.390784,
-1.982628,
3.470858
],
[
1.061043,
3.91765,
2.826984
],
[
1.639607,
-3.946686,
-1.209471
],
[
-0.69425,
0.201588,
-0.259964
],
[
1.709762,
-1.848161,
-1.08093
],
[
1.435535,
0.522701,
-1.12813
],
[
-0.298737,
-0.965396,
-1.400375
],
[
0.577225,
-0.350575,
0.20423
],
[
-0.594805,
0.477795,
0.504049
],
[
-0.94172,
-1.783433,
-5.034572
],
[
1.382903,
0.362743,
0.779097
],
[
1.993744,
1.451107,
-0.126597
],
[
1.522965,
3.583186,
-3.884606
],
[
2.731914,
0.279018,
-1.401568
],
[
-0.627333,
1.842918,
1.806719
],
[
-1.639557,
1.168596,
-2.490785
],
[
-1.50107,
-1.712787,
-0.462961
],
[
-4.636119,
-0.604592,
0.122804
],
[
2.817122,
0.116812,
0.591634
],
[
-0.757441,
2.294651,
0.037798
],
[
-0.609807,
-0.722377,
-0.846574
],
[
1.765487,
-0.365457,
0.018086
],
[
-0.337714,
1.63282,
1.814122
],
[
-0.113299,
-0.186028,
-0.724193
],
[
-0.079029,
0.722009,
-0.045696
],
[
0.552977,
-1.410478,
-1.676544
],
[
0.90516,
0.461813,
0.128284
],
[
1.323194,
2.816066,
0.324517
],
[
1.741386,
1.709203,
1.604529
],
[
0.233488,
0.212628,
-1.247927
],
[
-2.900983,
-0.079881,
-1.238851
],
[
-0.176866,
2.467601,
1.870065
],
[
-1.815403,
0.239543,
3.189063
],
[
-0.893308,
-3.859633,
-0.684928
],
[
-0.225892,
0.304059,
-1.473759
],
[
2.306084,
0.176507,
0.889221
],
[
-3.557123,
1.698702,
1.325128
],
[
1.113338,
0.504349,
-3.50834
],
[
-1.693646,
0.529003,
0.299031
],
[
-1.291738,
1.506648,
-1.114601
],
[
-1.404138,
-3.054029,
1.654744
],
[
-0.996731,
-0.401427,
-2.769613
],
[
0.045994,
-1.217466,
1.653441
]
] |
[] | null | null | null | null | null | null | 7.722919
| 2.990997
| null |
CO_9623693162851935105099571
|
9623693162851935105099571144078729457576981420628901706212176626035023609864787500098777026269970964629400974776461591190489315593645745507945280369994247
|
1255048133347923249433109346273688065130897593209331395717052916587441027063798662394564552290570686282599752373038363054681804561149811987104311217529136
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.95653,
3.29536,
-0.0502
],
[
0.39165,
7.43544,
1.055
],
[
3.90273,
3.6547,
2.8854
],
[
4.64684,
5.3816,
0.53516
],
[
-0.16388,
9.13833,
9.15618
],
[
-0.06529,
8.75406,
6.29793
],
[
8.92083,
5.30834,
-0.32709
],
[
0.80816,
3.96775,
3.67081
],
[
2.62161,
8.00866,
5.95683
],
[
8.07689,
2.96183,
7.22254
],
[
2.31975,
9.2833,
0.99185
],
[
7.10834,
0.50981,
1.68776
],
[
-0.05771,
1.48958,
2.00536
],
[
6.34924,
7.39187,
-0.21335
],
[
0.19952,
7.0541,
4.04641
],
[
5.56026,
3.71765,
5.51813
],
[
0.47229,
1.69293,
5.91195
],
[
3.4843,
1.26886,
5.75642
],
[
4.30209,
5.79753,
7.52367
],
[
4.42345,
0.98651,
2.90534
],
[
3.44104,
6.77573,
6.62401
],
[
9.36514,
2.09107,
6.86581
],
[
9.56111,
7.30298,
2.22395
],
[
6.05989,
0.9235,
2.98621
],
[
7.694,
6.47169,
-0.40292
],
[
5.61336,
4.09228,
0.1974
],
[
3.73628,
0.98604,
4.30309
],
[
5.11588,
3.92054,
3.93692
],
[
3.35537,
-0.338,
6.32043
],
[
3.61977,
4.68356,
1.7336
],
[
-0.03407,
2.91586,
4.93404
],
[
9.33518,
7.43538,
4.92524
],
[
9.67656,
8.50457,
-0.03585
],
[
7.10024,
1.95172,
0.81806
],
[
2.64421,
3.9418,
3.87232
],
[
0.02619,
3.08406,
2.42466
],
[
0.24462,
5.36396,
3.96851
],
[
8.63944,
0.7697,
2.46629
],
[
1.88255,
7.78135,
1.40692
],
[
1.33406,
0.56381,
2.15258
],
[
6.73146,
8.85589,
0.52003
],
[
3.66144,
5.11447,
8.90894
],
[
5.12815,
4.8001,
6.66355
],
[
9.08384,
8.83383,
7.31957
],
[
3.80992,
9.29528,
1.54782
],
[
0.33796,
5.97945,
0.31357
],
[
3.84203,
2.24014,
2.13535
],
[
8.42892,
4.08885,
0.62319
],
[
4.89772,
2.12412,
5.87002
],
[
1.36958,
8.36166,
6.76907
],
[
0.10464,
0.22663,
5.79356
],
[
8.78942,
4.13639,
8.12715
],
[
1.42143,
8.9518,
9.26121
],
[
2.11393,
1.85853,
6.11435
],
[
9.50888,
1.1019,
0.14646
],
[
7.25533,
3.42104,
5.78449
],
[
1.90243,
7.1802,
4.64141
],
[
5.409,
7.17928,
8.14992
],
[
5.54,
6.65583,
1.14866
],
[
6.76115,
2.64874,
8.18805
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4159"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1127927304745492906026751
|
11279273047454929060267513237785750521014102174431941138596044522885706828156310661048477704793248619997768808862804025992590370100987321636363196734382428
| 2025-04-16T21:37:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.238968
|
[
[
-0.733477,
-3.883851,
0.181364
],
[
3.512986,
2.846732,
-0.716313
],
[
2.485411,
0.530901,
-1.440263
],
[
1.724661,
1.232008,
0.379762
],
[
1.039058,
-1.323262,
-2.151354
],
[
-1.092094,
2.281884,
-1.388188
],
[
1.96375,
-2.600259,
-1.432416
],
[
2.230136,
-0.884624,
-5.142172
],
[
0.105719,
0.023221,
-1.967104
],
[
-2.960392,
-1.915984,
0.238894
],
[
2.031958,
-2.788829,
1.41705
],
[
-0.863432,
4.344701,
0.202568
],
[
-1.214146,
-0.246324,
0.455514
],
[
-4.668041,
4.01979,
-1.72144
],
[
-1.478061,
-0.819048,
3.68409
],
[
1.095736,
0.505903,
0.939828
],
[
-2.65166,
-1.164707,
2.478367
],
[
3.019153,
-0.176048,
-1.670848
],
[
1.480937,
4.502845,
0.728012
],
[
3.077394,
-5.516391,
-0.522323
],
[
-0.421621,
-0.919981,
-0.707592
],
[
1.414719,
0.088459,
-0.056255
],
[
-1.024012,
1.253169,
-1.753922
],
[
-2.569495,
-1.018462,
0.977021
],
[
2.146877,
-2.728963,
0.198188
],
[
-0.518729,
1.668067,
0.302302
],
[
-1.068678,
1.409986,
1.094651
],
[
0.932069,
0.621195,
1.639218
],
[
0.020892,
-0.348793,
1.870545
],
[
-1.334859,
-0.493052,
1.150237
],
[
-0.519408,
-0.7951,
0.377781
],
[
0.255588,
-1.312774,
-1.450007
],
[
-0.107912,
3.60645,
-0.646316
],
[
0.530921,
2.761,
-3.165781
],
[
-0.61682,
-0.664395,
-0.036195
],
[
0.662532,
2.692632,
0.942639
],
[
-2.194641,
3.836525,
1.734403
],
[
2.80278,
-1.344851,
1.794243
],
[
-2.056868,
-0.011681,
-0.488054
],
[
-1.6193,
1.15128,
0.501914
],
[
0.40946,
-3.992614,
-2.18742
],
[
-0.90488,
0.388061,
2.481171
],
[
0.744112,
-1.290951,
-2.563862
],
[
-1.141337,
-0.325793,
-0.290816
],
[
-0.762088,
2.749334,
0.089544
],
[
-0.82525,
0.069967,
-0.05562
],
[
-2.274828,
3.417858,
-1.868151
],
[
-1.551165,
0.238884,
0.732258
],
[
-1.867926,
-0.797977,
0.822609
],
[
0.774357,
-0.072542,
1.739367
],
[
-0.444535,
-1.807346,
1.624911
],
[
-0.599554,
0.07515,
-0.139326
],
[
0.618427,
-0.390363,
-0.99752
],
[
2.236131,
-0.539408,
0.213441
],
[
0.723028,
-2.330874,
1.004008
],
[
0.964528,
0.20106,
0.981459
],
[
3.163545,
0.062567,
0.995787
],
[
-1.0969,
-2.3624,
0.79954
],
[
-2.249679,
-3.160542,
0.111992
],
[
1.299288,
1.425899,
-0.338448
]
] |
[] | null | null | null | null | null | null | 6.396302
| 2.834679
| null |
CO_1902165541065185927042649
|
1902165541065185927042649107439622450595179760824952646977382257091494012250973151890235081545992125094391282946459086373848436421709733707834505385509244
|
4741810307271148510050586352744047507984952334283331925238606653585529296055875474779445317920839941617975472074000367318631860574888825740508019500799618
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.56547,
3.46714,
-0.0528
],
[
1.13813,
7.16957,
0.9864
],
[
4.08388,
4.09164,
2.80291
],
[
5.22612,
5.5721,
0.27286
],
[
0.19297,
-0.4584,
9.77213
],
[
0.3469,
8.73422,
6.2354
],
[
9.24674,
5.76556,
-0.45768
],
[
1.10279,
3.834,
3.71145
],
[
3.01121,
8.04653,
5.89341
],
[
8.27954,
3.47485,
7.06609
],
[
2.65919,
9.58001,
0.88538
],
[
7.39238,
0.7676,
1.89682
],
[
0.31835,
1.48304,
1.98113
],
[
7.18471,
7.74303,
-0.14836
],
[
0.77733,
6.85817,
4.01909
],
[
5.56026,
3.71765,
5.51813
],
[
0.75545,
1.96659,
6.03369
],
[
3.44043,
1.38686,
5.80333
],
[
4.92713,
6.06336,
7.54097
],
[
4.67092,
1.30919,
2.98315
],
[
4.18847,
7.30906,
6.72558
],
[
9.46411,
2.54445,
6.45484
],
[
0.586,
6.94169,
2.4801
],
[
6.41441,
1.05626,
3.15682
],
[
8.55024,
7.10442,
0.14936
],
[
6.17713,
4.27998,
-0.09309
],
[
3.55629,
1.16666,
4.11502
],
[
5.09113,
4.2795,
4.05899
],
[
3.58507,
-0.2351,
5.97682
],
[
4.39371,
5.15439,
1.56481
],
[
0.95578,
2.65295,
4.66394
],
[
9.72439,
7.60414,
4.79048
],
[
0.45503,
8.21185,
-0.1236
],
[
7.1741,
2.17257,
1.04443
],
[
2.64799,
4.33403,
3.40601
],
[
0.74298,
2.96127,
2.30779
],
[
0.53279,
5.17917,
4.15211
],
[
8.89093,
1.08082,
2.29922
],
[
2.68879,
7.8727,
1.07898
],
[
1.50848,
0.35065,
2.37049
],
[
7.09513,
9.33837,
0.42761
],
[
4.11899,
5.40098,
8.75141
],
[
5.12323,
4.7571,
6.73248
],
[
-0.2583,
9.26388,
7.6499
],
[
4.28032,
-0.04375,
1.97312
],
[
0.90177,
5.8013,
0.18809
],
[
4.75435,
2.6681,
2.27444
],
[
8.90691,
4.35859,
0.29777
],
[
4.92086,
2.26398,
5.8646
],
[
1.6897,
8.07063,
6.77374
],
[
0.58767,
0.38052,
5.75024
],
[
8.75055,
4.8717,
7.824
],
[
2.20752,
0.45062,
0.02728
],
[
2.2369,
2.14926,
6.66443
],
[
9.90393,
1.46151,
-0.02914
],
[
7.1963,
3.6399,
5.73531
],
[
2.18213,
7.44223,
4.47097
],
[
6.30642,
7.15694,
8.1305
],
[
6.10224,
7.00759,
0.75216
],
[
7.39564,
2.50222,
8.22976
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7247"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128501151887306556877979
|
1128501151887306556877979522900588283879559680751389131572299547161732279581623524205683118168000335021613458390641024998902500912772598674631604155124979
| 2025-04-16T20:33:59
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.553907
|
[
[
3.730708,
-4.278371,
1.688064
],
[
0.931901,
0.50126,
-1.886612
],
[
1.124924,
1.811913,
-0.346257
],
[
-0.488325,
-0.050325,
-3.677343
],
[
-0.597129,
-0.40116,
-0.37851
],
[
-4.417825,
-0.155502,
-2.73261
],
[
2.962836,
-1.389378,
2.158084
],
[
1.703046,
4.210466,
-0.825931
],
[
0.07355,
-0.080944,
-0.930721
],
[
-1.130413,
0.72812,
-1.064154
],
[
1.70816,
0.919744,
5.385379
],
[
-4.091215,
-0.958221,
-3.833548
],
[
1.276418,
-1.860622,
0.108699
],
[
-0.384218,
4.56655,
-3.975658
],
[
-0.976077,
3.303172,
2.138518
],
[
1.867635,
-2.928414,
2.115158
],
[
-3.65407,
-0.304174,
0.618693
],
[
-0.92479,
1.116289,
-0.242519
],
[
-1.278313,
-2.214821,
0.684223
],
[
-1.201936,
-1.558297,
1.065158
],
[
1.202726,
2.121782,
-0.337145
],
[
2.605047,
0.717686,
-2.126968
],
[
-0.594076,
-0.92831,
1.149349
],
[
2.975961,
0.006053,
-0.290917
],
[
1.169067,
0.187116,
-0.874817
],
[
-2.301319,
1.964475,
0.320383
],
[
-0.347636,
-0.743507,
0.11759
],
[
0.584667,
0.998774,
0.404055
],
[
-0.072651,
-0.475281,
0.217958
],
[
-1.151353,
-2.378628,
3.160424
],
[
-0.947224,
-0.781693,
1.708517
],
[
1.893978,
1.178903,
0.587708
],
[
0.412969,
-0.719871,
0.916735
],
[
1.983808,
1.936622,
1.447649
],
[
-3.589802,
-2.100693,
-1.438287
],
[
0.490059,
0.814151,
-0.354173
],
[
1.506839,
-1.559542,
0.627437
],
[
2.160138,
-0.481633,
-0.682479
],
[
-0.127486,
-0.991796,
-0.130623
],
[
-1.272888,
0.801501,
-1.185564
],
[
2.049289,
1.74821,
0.938296
],
[
1.553909,
0.948838,
-0.673348
],
[
-0.941702,
0.364568,
0.28867
],
[
-0.033738,
-0.550291,
-0.438753
],
[
-0.643282,
-1.02205,
0.025398
],
[
-0.143914,
1.145109,
0.640093
],
[
-1.239306,
2.581825,
-1.98954
],
[
-1.133796,
0.997299,
0.071041
],
[
0.278368,
0.181919,
-0.102748
],
[
3.697447,
-1.071745,
1.602054
],
[
0.943901,
0.132529,
-1.143046
],
[
-0.992262,
-0.168661,
-1.977847
],
[
-1.069144,
0.583889,
-4.233454
],
[
2.382365,
0.127499,
0.04945
],
[
-1.628837,
-0.283225,
1.740099
],
[
0.180889,
0.187239,
1.410193
],
[
-0.684911,
-2.563662,
0.929786
],
[
-0.422631,
-1.279292,
1.807562
],
[
-2.507836,
-1.695814,
3.00859
],
[
-2.485966,
-0.925489,
-1.270039
]
] |
[] | null | null | null | null | null | null | 6.066866
| 2.627928
| null |
CO_1120054641457962335102137
|
11200546414579623351021375304236002872348614025185995085834137938176581624740403843852453269396626447112704489002160500555195441581274527064481345680062716
|
6984200429860681404447503434772188707239308658185970895557394612538413969926255319144612999981239407507070386253755317713166674532942405071677102414047911
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.97472,
2.90752,
-0.20949
],
[
0.53184,
7.14889,
1.05863
],
[
3.94183,
3.80858,
2.979
],
[
4.93759,
5.12132,
0.50677
],
[
0.07425,
9.01131,
9.05825
],
[
0.11374,
8.37177,
6.21259
],
[
8.85931,
5.01251,
-0.49774
],
[
1.10468,
3.49908,
3.83604
],
[
2.91169,
7.84712,
5.8545
],
[
8.21391,
2.83416,
7.09951
],
[
2.40776,
9.12609,
0.75884
],
[
7.25758,
0.49265,
1.88865
],
[
0.20475,
1.38432,
1.87462
],
[
6.78185,
7.25063,
0.06257
],
[
0.78105,
6.58471,
3.90865
],
[
5.56026,
3.71765,
5.51813
],
[
0.65929,
1.39749,
6.18274
],
[
3.76874,
0.93296,
5.89828
],
[
4.69114,
6.00545,
7.62723
],
[
4.51319,
0.87432,
2.82907
],
[
3.33011,
6.44422,
6.71429
],
[
9.38272,
1.73541,
6.96504
],
[
0.20841,
7.42071,
2.60168
],
[
6.06843,
0.66453,
3.04471
],
[
7.95578,
6.27856,
-0.2521
],
[
5.72696,
3.69236,
0.24431
],
[
3.77847,
0.79314,
4.282
],
[
5.29624,
3.87622,
3.92971
],
[
3.99456,
9.14034,
5.85941
],
[
3.90219,
4.9694,
1.6794
],
[
0.70333,
2.51225,
4.96496
],
[
9.70127,
6.95119,
4.84997
],
[
9.8092,
8.30462,
-0.26511
],
[
6.64935,
1.26176,
0.38741
],
[
2.83771,
4.20383,
4.11566
],
[
0.75459,
2.77296,
2.45147
],
[
0.35352,
5.02905,
3.68179
],
[
8.67938,
1.10894,
2.26959
],
[
2.15167,
7.55708,
1.00253
],
[
1.43953,
0.24343,
2.34782
],
[
6.81996,
8.65047,
0.82977
],
[
3.9174,
5.01592,
8.91155
],
[
5.51558,
4.98685,
6.55181
],
[
9.38084,
8.60941,
7.27655
],
[
3.98874,
-0.11971,
1.67025
],
[
0.31391,
5.61677,
0.49518
],
[
4.10982,
2.32475,
2.41317
],
[
8.39032,
3.68132,
0.4074
],
[
4.64148,
2.34177,
6.15014
],
[
1.60108,
8.51091,
6.53262
],
[
-0.14188,
-0.02646,
5.88244
],
[
8.92457,
4.11446,
7.92383
],
[
1.71835,
8.9357,
9.21965
],
[
2.1913,
1.22869,
6.53705
],
[
0.30856,
1.34323,
0.18712
],
[
7.21083,
3.17695,
5.71983
],
[
2.27212,
7.57079,
4.26929
],
[
5.75338,
7.07963,
8.28646
],
[
5.90126,
6.32861,
0.88621
],
[
7.3001,
2.21263,
8.27605
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4789"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128188135984347842740070
|
11281881359843478427400702861390080190050246868240304764296387183167165164472709516286231763293166883290949049153900514942201348066190001796675400986712744
| 2025-04-16T21:21:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.867664
|
[
[
4.873367,
0.344603,
-4.080645
],
[
0.780525,
0.53672,
-0.41832
],
[
-0.545959,
-3.522665,
-1.425347
],
[
-0.213045,
-2.261045,
5.962608
],
[
4.97712,
-3.571537,
0.019034
],
[
-3.066695,
0.960235,
-0.892422
],
[
1.843078,
-3.578866,
-2.228585
],
[
-2.948793,
-2.044517,
-0.243925
],
[
-2.799009,
2.010365,
-1.037562
],
[
-1.984537,
-0.760006,
3.016488
],
[
3.614756,
0.027973,
0.736995
],
[
0.691511,
0.461134,
-1.647139
],
[
-0.013505,
1.444455,
-0.669859
],
[
0.534927,
-1.590749,
0.154772
],
[
-1.198632,
5.863846,
1.57999
],
[
-2.692249,
-0.810721,
0.032607
],
[
1.371321,
-1.059477,
-1.070635
],
[
-0.960821,
1.04494,
-2.159024
],
[
2.602359,
0.783971,
-2.169893
],
[
-1.993636,
0.296381,
-0.896967
],
[
-0.370975,
-0.006405,
-0.214716
],
[
-2.388546,
1.387319,
0.318592
],
[
2.446028,
-2.701234,
0.192069
],
[
-0.091236,
-0.071723,
1.214291
],
[
-3.110455,
5.018154,
0.130122
],
[
-3.088481,
2.965344,
0.384871
],
[
0.214359,
-0.184758,
1.596546
],
[
1.715831,
0.075137,
2.598198
],
[
1.679558,
1.173232,
0.027693
],
[
0.0483,
0.506466,
-2.209727
],
[
-0.387016,
3.134644,
-3.380733
],
[
0.735409,
-0.493881,
-3.038798
],
[
-2.526191,
1.126553,
0.806746
],
[
0.390603,
-4.195498,
2.678305
],
[
0.83938,
-0.060115,
-0.020512
],
[
2.058912,
-0.60145,
2.566435
],
[
0.662457,
-3.380271,
-0.280814
],
[
-1.652721,
-1.476036,
-1.364537
],
[
-2.276462,
1.046143,
-0.915047
],
[
-2.326754,
-0.042682,
0.456769
],
[
0.722706,
1.127045,
0.694402
],
[
-2.56535,
0.876283,
-2.374361
],
[
-0.608647,
-0.664495,
1.514192
],
[
-0.340019,
-1.590506,
-1.839377
],
[
-2.135663,
0.847666,
-0.122956
],
[
0.180084,
1.446705,
0.508993
],
[
1.294587,
0.331403,
2.31508
],
[
1.318842,
0.744484,
0.684603
],
[
0.46626,
0.26393,
-0.845098
],
[
1.496227,
0.014337,
2.761322
],
[
0.61393,
-1.764875,
0.818519
],
[
1.147548,
0.844285,
0.639505
],
[
-0.136826,
0.021174,
1.285867
],
[
2.849576,
-1.247442,
0.107015
],
[
-2.025916,
1.814861,
3.338935
],
[
0.87436,
1.135839,
-0.069605
],
[
0.781971,
-2.445788,
-2.18548
],
[
-0.567099,
-0.570916,
-0.150772
],
[
0.948842,
1.266331,
-1.44108
],
[
0.243919,
-0.261562,
0.268586
]
] |
[] | null | null | null | null | null | null | 6.380471
| 2.852493
| null |
CO_8063197203834158345928291
|
8063197203834158345928291787153207080497323375146417216490986340432889849504480918157803090585686892126305134508213140723653001808643568484419028783068536
|
12843070627607626916118747707905887087611008501255101985441497755367951599363486966216825784448711268016077145244066301262871301842771630569990052402089010
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.73946,
3.10466,
-0.19809
],
[
0.10541,
7.48098,
1.35433
],
[
3.79978,
4.15194,
2.80871
],
[
4.81838,
5.47669,
0.03728
],
[
9.54102,
-0.403,
9.33526
],
[
-0.07629,
9.06249,
6.34475
],
[
8.4734,
5.33389,
-0.16206
],
[
0.89403,
4.2073,
3.77317
],
[
2.59286,
8.08345,
6.00191
],
[
7.9948,
3.11414,
7.15357
],
[
2.00158,
9.43597,
0.9255
],
[
6.98522,
0.87876,
1.80803
],
[
0.05685,
1.84,
2.03781
],
[
6.37076,
7.67917,
-0.01901
],
[
0.05914,
7.19375,
4.26067
],
[
5.56026,
3.71765,
5.51813
],
[
0.43506,
2.10038,
6.28571
],
[
3.43131,
1.3324,
6.03436
],
[
4.54609,
6.04749,
7.44248
],
[
4.21687,
1.20207,
2.8139
],
[
3.48434,
6.90967,
6.58201
],
[
9.58916,
2.63117,
7.11143
],
[
9.30232,
7.94034,
2.44378
],
[
5.86168,
1.0358,
2.92849
],
[
7.48204,
6.38387,
0.34335
],
[
5.27461,
3.60348,
9.45279
],
[
3.51558,
1.2716,
4.30347
],
[
4.96382,
3.88067,
3.89655
],
[
3.43542,
-0.28584,
6.40619
],
[
4.13553,
5.05025,
1.56464
],
[
0.64888,
3.08228,
5.04819
],
[
9.15506,
7.65235,
5.36868
],
[
9.76629,
8.34456,
-0.38986
],
[
6.2809,
1.92071,
0.63822
],
[
2.41128,
4.63911,
3.55759
],
[
0.14519,
3.49643,
2.34744
],
[
0.07027,
5.65997,
4.0527
],
[
8.56483,
1.38053,
2.3423
],
[
1.78674,
7.84409,
1.55551
],
[
1.43373,
0.93141,
2.35692
],
[
6.81131,
9.13233,
0.50323
],
[
3.817,
5.149,
8.54201
],
[
5.36107,
5.24489,
6.16172
],
[
9.14269,
-0.16569,
7.83254
],
[
3.78732,
-0.14052,
1.89383
],
[
-0.06731,
5.88477,
0.79173
],
[
3.60352,
2.59329,
2.00122
],
[
7.95793,
3.91086,
0.49638
],
[
4.53453,
2.54859,
6.35512
],
[
1.27326,
8.44912,
6.875
],
[
-0.2036,
0.66412,
5.84853
],
[
7.92115,
4.51163,
8.05787
],
[
1.2383,
9.18964,
9.27019
],
[
1.97399,
1.92024,
6.71133
],
[
-0.01726,
1.69292,
0.33585
],
[
7.06472,
3.09286,
5.74787
],
[
1.48682,
8.0548,
4.67406
],
[
5.63618,
7.06345,
8.26319
],
[
5.12483,
6.92959,
0.76213
],
[
7.01184,
2.17288,
8.17517
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3571"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1128131083485641891657124
|
11281310834856418916571242945487003544157826574885848331570416136127499089133239770606030888729577126122050297801939611888499468310488669937613478824327060
| 2025-04-16T15:45:35
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.270777
|
[
[
1.292795,
2.946317,
-1.860169
],
[
-2.19984,
-1.251062,
1.499073
],
[
2.461484,
-1.696599,
-1.515199
],
[
-3.833859,
1.474725,
0.041974
],
[
-1.466176,
1.991835,
-0.730029
],
[
-2.277347,
-0.261927,
2.409085
],
[
-1.154357,
0.076958,
1.370514
],
[
-1.406186,
-2.846187,
0.828986
],
[
-2.514857,
-2.959229,
3.035752
],
[
-2.970889,
-1.778952,
-3.14934
],
[
1.632207,
0.819293,
3.726602
],
[
0.549994,
-1.111539,
0.694496
],
[
1.640853,
-2.008732,
-1.326629
],
[
2.227478,
-0.283396,
-2.180533
],
[
3.108611,
0.554624,
-4.187064
],
[
-0.41699,
3.975856,
2.122095
],
[
-0.189708,
-1.202445,
2.595246
],
[
-3.217195,
-3.062663,
-2.911065
],
[
-0.185811,
-0.46924,
-2.843953
],
[
-1.589111,
-0.847329,
-0.243668
],
[
-0.014123,
0.622333,
-0.784775
],
[
0.174794,
-0.300835,
1.06265
],
[
-1.027775,
-0.433573,
1.570237
],
[
1.122342,
-0.812089,
0.121231
],
[
2.567322,
-1.28485,
-1.96898
],
[
2.215751,
-4.151437,
-0.947586
],
[
-1.541085,
-0.315417,
3.28724
],
[
-1.742146,
-1.073482,
-1.833637
],
[
2.991737,
3.560512,
-0.547608
],
[
-0.163576,
0.597842,
-0.770757
],
[
0.173689,
3.227914,
-5.698191
],
[
-1.617129,
-1.252496,
-0.269742
],
[
1.531659,
-0.490376,
1.021471
],
[
-0.08428,
-2.258554,
1.86504
],
[
2.605873,
0.74788,
-0.048812
],
[
0.326552,
1.199943,
3.525564
],
[
-0.534112,
0.561558,
0.765786
],
[
-1.358852,
1.35268,
-2.941373
],
[
0.319305,
2.085895,
-0.709762
],
[
-0.729866,
-1.098613,
-2.301807
],
[
0.39653,
1.257538,
0.251473
],
[
-0.400877,
-1.333799,
2.574363
],
[
1.105807,
-2.423838,
-2.004835
],
[
3.770537,
-0.083708,
-1.417039
],
[
-0.075042,
0.640363,
-0.686658
],
[
-1.017667,
1.119011,
-0.432741
],
[
-1.396271,
3.707027,
0.35486
],
[
-1.712073,
0.557627,
-1.380774
],
[
0.718107,
-1.174168,
1.001582
],
[
0.850373,
-0.071947,
-0.04772
],
[
1.396804,
2.43533,
-0.829846
],
[
1.162081,
2.46704,
2.674336
],
[
-0.407233,
0.66552,
1.248926
],
[
0.080513,
-0.943158,
-1.103818
],
[
-0.207901,
-2.275372,
1.533051
],
[
0.96998,
-0.80076,
1.398591
],
[
-1.518894,
-0.900591,
-0.801285
],
[
2.879943,
3.356272,
2.630075
],
[
-2.155759,
0.219712,
3.195414
],
[
0.830506,
1.003543,
0.069772
]
] |
[] | null | null | null | null | null | null | 6.551258
| 2.894043
| null |
CO_1645375163078065861508573
|
1645375163078065861508573190594607897113107242413590548977547636106458549729006979052921016572078060397065785719765238177751328045171888523600257268403244
|
1616300978372486338764900661637684738671324215712299480170427065782936357664771304305504288262122385006130307878487608232194768599800327703181874937940827
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.51115,
3.49345,
-0.44806
],
[
1.22445,
7.47914,
0.23731
],
[
4.16683,
3.99369,
2.86192
],
[
5.26446,
5.61738,
0.33996
],
[
0.36151,
9.09902,
8.11662
],
[
-0.23917,
8.85172,
5.54864
],
[
8.88401,
5.10207,
8.76944
],
[
1.03473,
3.87592,
2.99182
],
[
2.76261,
8.09848,
5.59747
],
[
8.29862,
3.15189,
6.81527
],
[
2.83037,
9.54026,
0.01752
],
[
7.70768,
0.74839,
1.09354
],
[
0.48871,
1.55795,
1.19463
],
[
6.36813,
7.19115,
9.13649
],
[
0.78986,
7.01685,
3.50937
],
[
5.56026,
3.71765,
5.51813
],
[
0.58924,
1.8198,
5.43142
],
[
3.85024,
1.23378,
5.54165
],
[
4.23777,
5.99501,
7.55818
],
[
5.09293,
1.02963,
2.43962
],
[
3.14223,
6.92304,
6.72289
],
[
9.53798,
2.31542,
6.22353
],
[
0.90574,
7.60353,
1.87443
],
[
6.67879,
0.8212,
2.35261
],
[
8.1149,
6.80452,
-0.61464
],
[
6.398,
4.67361,
-0.10392
],
[
4.5535,
0.87547,
3.95713
],
[
5.18423,
4.45109,
4.11515
],
[
3.60839,
-0.35028,
6.16666
],
[
4.47292,
5.11622,
1.70606
],
[
0.45664,
3.00997,
4.46016
],
[
9.72208,
7.57507,
4.10645
],
[
-0.13022,
7.91759,
9.14617
],
[
7.4687,
2.14022,
0.28211
],
[
2.59677,
3.64763,
3.19711
],
[
0.64047,
3.14801,
1.46709
],
[
0.66566,
5.41818,
3.14819
],
[
9.31475,
0.66492,
1.7819
],
[
2.77727,
7.83772,
0.22529
],
[
1.96756,
0.81335,
1.66153
],
[
7.1887,
9.25462,
-0.41749
],
[
3.81591,
5.35159,
8.93426
],
[
4.83855,
4.86382,
6.60775
],
[
8.81519,
8.91202,
6.6307
],
[
4.36335,
0.00168,
1.34153
],
[
0.85948,
5.96242,
-0.32516
],
[
4.82247,
2.55347,
2.10141
],
[
8.97827,
4.28624,
-0.19092
],
[
4.58949,
2.53222,
5.97518
],
[
1.17001,
8.57022,
6.32651
],
[
-0.19551,
0.34647,
5.13811
],
[
8.69047,
4.64344,
7.14556
],
[
2.08955,
9.18926,
8.35547
],
[
2.21085,
1.74123,
5.8757
],
[
0.05594,
0.93698,
9.36175
],
[
7.15016,
3.4868,
5.47585
],
[
2.33205,
7.50392,
4.16468
],
[
5.56921,
6.84528,
7.68444
],
[
5.98244,
7.05429,
0.38981
],
[
7.18754,
2.45306,
7.86498
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2708"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5831900520289960807442923
|
5831900520289960807442923070229431536667523984782858483443857732477692933797906992228942037309396869004405018169214574314283359807127066490325917164395682
| 2025-04-16T15:44:05
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.621381
|
[
[
0.465415,
9.306794,
-2.633511
],
[
-0.45887,
1.8472,
-2.707956
],
[
-1.281737,
5.034821,
-0.730245
],
[
-2.324293,
-5.821825,
-0.465395
],
[
0.364057,
1.150092,
-0.753235
],
[
2.13607,
-1.353355,
-5.194763
],
[
2.395937,
2.152075,
-2.44962
],
[
3.800668,
5.255341,
-1.186711
],
[
-0.233041,
-1.087592,
3.146678
],
[
1.163511,
2.710924,
0.86477
],
[
-2.179133,
-2.092143,
-0.770346
],
[
-0.607848,
0.753224,
0.182676
],
[
-2.826036,
-0.58404,
1.031248
],
[
1.319172,
0.942208,
2.637287
],
[
0.090507,
5.003532,
0.930596
],
[
0.824858,
-4.29539,
-2.509808
],
[
-0.844415,
-4.171326,
0.481611
],
[
-3.033717,
-1.915233,
-0.49752
],
[
-5.122814,
-1.43943,
-2.933399
],
[
-0.628479,
0.576175,
0.865942
],
[
0.613956,
1.220345,
-0.570026
],
[
1.848972,
-0.986038,
-0.141491
],
[
0.271817,
-1.046736,
4.471642
],
[
3.305264,
-0.50158,
-0.320532
],
[
1.709444,
-0.626074,
-0.930186
],
[
0.485966,
-0.972484,
0.809496
],
[
-0.510064,
0.395479,
-0.210787
],
[
0.593387,
0.258745,
0.189087
],
[
0.361258,
-0.242943,
-0.5917
],
[
0.890931,
-1.528317,
1.051323
],
[
0.375947,
-0.678621,
2.182314
],
[
-0.482962,
-0.040376,
-0.20037
],
[
0.746229,
-1.899892,
2.41878
],
[
-0.394493,
-6.59091,
5.11728
],
[
-0.55616,
-2.030719,
1.255882
],
[
-0.597607,
-1.192429,
-1.121206
],
[
-0.875042,
-2.669723,
-1.281397
],
[
-0.462603,
0.943515,
-1.06051
],
[
1.908219,
2.905236,
0.091282
],
[
1.410104,
-0.481041,
0.645313
],
[
-1.11011,
-0.928783,
-1.354021
],
[
-0.467222,
-0.425498,
-1.846762
],
[
-0.346169,
1.848174,
1.465115
],
[
-0.248788,
1.830595,
-0.856411
],
[
3.562222,
0.960969,
3.089546
],
[
-2.845362,
-2.372864,
-1.721849
],
[
0.233549,
-1.740876,
-0.69779
],
[
-2.438552,
-4.820266,
3.516044
],
[
1.996614,
2.145569,
0.912712
],
[
0.453646,
1.34474,
0.429264
],
[
-0.573464,
-1.487268,
3.258894
],
[
-1.27456,
0.402422,
0.714757
],
[
-1.332702,
-2.477133,
0.47561
],
[
-1.624355,
1.152943,
-1.461843
],
[
-1.844183,
0.837184,
-1.260162
],
[
-1.596483,
1.490967,
-2.225676
],
[
-1.190527,
-0.161733,
-0.030857
],
[
2.684938,
2.406975,
0.863938
],
[
3.2926,
4.549644,
-0.443507
],
[
0.974881,
-0.760114,
-1.950982
]
] |
[] | null | null | null | null | null | null | 9.683409
| 3.177539
| null |
CO_5077410221040094489960327
|
5077410221040094489960327859360298824195206807059944499602461487421874730896697614100624084968634228152101929235507046541982022582010497262824623439293025
|
8707185266765473852564395250315984090524044545882595537458241185304096981504972399780109784491026470682904453189084191924283773587201911213469132143512455
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.24655,
3.03354,
9.38402
],
[
1.14332,
7.79541,
-0.11305
],
[
4.24589,
4.13386,
2.55376
],
[
5.43078,
6.02086,
0.27294
],
[
0.21642,
-0.1459,
8.53697
],
[
0.34796,
9.17141,
5.2025
],
[
9.01153,
5.21791,
8.49259
],
[
0.99133,
4.00878,
2.94294
],
[
3.04431,
7.87025,
4.86425
],
[
8.36017,
3.00431,
6.6351
],
[
2.74584,
0.3533,
0.00703
],
[
7.64904,
0.79458,
0.93894
],
[
0.41089,
1.614,
1.24455
],
[
6.5412,
7.34612,
8.74361
],
[
0.94383,
7.09309,
2.87625
],
[
5.56026,
3.71765,
5.51813
],
[
1.11918,
2.31444,
5.399
],
[
4.03374,
1.12038,
4.93358
],
[
4.58408,
5.93659,
7.39571
],
[
4.75122,
1.37091,
1.70391
],
[
3.55566,
6.53336,
6.05988
],
[
9.62918,
2.27264,
5.95248
],
[
0.55589,
7.83051,
1.33336
],
[
6.16997,
0.67452,
1.75322
],
[
7.80624,
6.37271,
8.63854
],
[
6.41592,
4.77626,
-0.3558
],
[
4.09603,
1.03072,
3.22571
],
[
4.83587,
4.20081,
4.08652
],
[
3.91163,
9.29898,
4.89232
],
[
4.61058,
5.61925,
1.61888
],
[
0.90904,
3.54984,
4.41708
],
[
0.02753,
8.10182,
3.91035
],
[
-0.13078,
8.22929,
8.67651
],
[
7.56117,
2.37731,
0.2967
],
[
2.60308,
4.37617,
2.40241
],
[
0.31093,
3.123,
1.86056
],
[
0.52379,
5.62138,
3.19564
],
[
9.14686,
0.70482,
1.67825
],
[
2.59536,
8.41315,
-0.38231
],
[
1.82747,
0.90732,
1.28934
],
[
7.54591,
9.38918,
-0.69912
],
[
3.995,
5.66723,
8.91266
],
[
5.00552,
4.43317,
6.78282
],
[
9.46236,
9.16952,
6.18779
],
[
4.13661,
1.00103,
0.13219
],
[
0.65413,
5.77744,
9.27834
],
[
4.90045,
3.00901,
1.66939
],
[
9.00077,
4.70891,
-0.40585
],
[
5.17609,
2.02955,
5.4418
],
[
1.64844,
8.2461,
5.68224
],
[
0.76227,
0.88119,
4.54504
],
[
9.2093,
4.43015,
7.04054
],
[
1.81831,
0.49108,
8.48929
],
[
2.72878,
1.86266,
5.8697
],
[
-0.29805,
1.00839,
9.58489
],
[
7.19581,
3.40462,
5.63034
],
[
2.61733,
7.35707,
3.3488
],
[
5.62942,
7.09783,
7.40536
],
[
6.07007,
7.39925,
0.21436
],
[
7.41314,
2.49812,
7.89444
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1960"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5833436483698501585747848
|
5833436483698501585747848186657897657217020605055901968886923197005897105157050646185592310088669378588501191168502743958025241821858170085978895017852245
| 2025-04-16T15:44:31
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.7878
|
[
[
-0.065791,
0.349028,
1.488115
],
[
0.705045,
2.449319,
0.086624
],
[
-0.621359,
-3.745694,
0.422799
],
[
-1.660554,
-4.899505,
2.076842
],
[
0.316872,
0.08538,
0.207635
],
[
-2.912584,
-1.20601,
0.158415
],
[
-1.881369,
-1.769174,
-2.709649
],
[
2.093077,
4.275686,
0.955753
],
[
2.851838,
-0.367703,
-1.888626
],
[
-1.995278,
1.988859,
3.88801
],
[
-2.08495,
-3.018708,
0.836677
],
[
3.170818,
0.850303,
0.798545
],
[
-0.262418,
-0.238374,
3.244947
],
[
2.72389,
0.985154,
0.838359
],
[
-0.63959,
-4.189749,
0.728304
],
[
0.001399,
2.902488,
-2.509125
],
[
3.340122,
0.41041,
-0.287823
],
[
0.468293,
0.050258,
-1.512741
],
[
-1.325412,
-2.048922,
0.60199
],
[
-3.171993,
2.162354,
0.411091
],
[
-2.66159,
2.386079,
-1.277012
],
[
2.396517,
-1.160792,
-0.673837
],
[
-0.594168,
0.645087,
-2.024445
],
[
-0.205117,
-1.08561,
0.041421
],
[
0.474127,
0.809426,
0.191292
],
[
0.511464,
-1.917079,
-1.36611
],
[
0.859734,
-0.262861,
-0.784685
],
[
-0.038293,
-1.854894,
2.430976
],
[
-1.549856,
-1.326372,
1.354407
],
[
-0.034155,
2.126096,
-2.502991
],
[
-0.261614,
-0.153095,
-2.058788
],
[
1.420914,
2.133648,
0.364859
],
[
1.429624,
-0.996839,
0.895605
],
[
-0.335261,
0.509598,
-0.933334
],
[
1.211744,
-0.946414,
-0.322503
],
[
-1.793563,
0.507195,
1.123902
],
[
1.783684,
0.072058,
-0.583075
],
[
-0.573052,
-0.379351,
-1.317635
],
[
-0.895214,
1.614636,
0.228188
],
[
-1.021914,
-0.400759,
0.446747
],
[
-3.803127,
-1.924533,
-0.492908
],
[
0.269467,
1.471926,
-0.873594
],
[
-0.153897,
-0.957404,
0.028919
],
[
0.109836,
-1.520218,
-2.006283
],
[
3.420495,
-0.125151,
1.664667
],
[
2.231471,
0.229149,
1.012096
],
[
-0.077819,
1.586613,
0.058833
],
[
1.065487,
0.243066,
-0.479766
],
[
0.631992,
0.640815,
-0.113308
],
[
1.245435,
-0.586375,
0.224176
],
[
0.661968,
1.194944,
-0.298697
],
[
0.75037,
-1.674428,
-0.317371
],
[
0.395063,
0.351022,
-1.667819
],
[
-4.306243,
-0.217,
0.440185
],
[
-0.154291,
0.041141,
-0.151341
],
[
-0.655222,
0.115212,
-2.495817
],
[
-0.221825,
0.207618,
0.494697
],
[
0.61438,
1.936561,
0.897713
],
[
0.375084,
4.105276,
1.215662
],
[
-1.57421,
-0.438272,
1.777009
]
] |
[] | null | null | null | null | null | null | 5.574573
| 2.506456
| null |
CO_4980461463204832128800984
|
4980461463204832128800984211392110738210543995316322760385714437634013472110925764620503526417131497025425217284173456855064103781259668917941239849618180
|
1680634626948106131694029101873853005005014050548533983014483377692946536675883088680055465506580110422461704567633117272028686798313691105191400136336461
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.00163,
3.32732,
8.98484
],
[
0.9969,
7.90601,
0.4971
],
[
4.13178,
4.67131,
2.75885
],
[
5.22866,
6.13636,
0.0559
],
[
0.11777,
-0.18934,
8.91371
],
[
0.03659,
8.98867,
5.58726
],
[
8.84412,
5.40855,
8.81231
],
[
0.90809,
4.11512,
2.89274
],
[
2.7765,
8.06183,
5.5231
],
[
8.48184,
3.6611,
6.32382
],
[
2.79407,
0.39247,
0.53427
],
[
7.52355,
1.27664,
0.75975
],
[
0.4571,
2.21206,
0.84806
],
[
6.55409,
7.58443,
8.8807
],
[
0.593,
7.21191,
3.5363
],
[
5.56026,
3.71765,
5.51813
],
[
0.51343,
1.95157,
5.24356
],
[
3.85162,
1.08337,
5.14715
],
[
4.61773,
6.18157,
7.27976
],
[
4.97601,
1.45537,
2.18921
],
[
3.61613,
6.77655,
6.2116
],
[
9.5152,
2.53813,
5.97079
],
[
0.64961,
7.93051,
2.12081
],
[
6.57743,
1.26827,
2.08375
],
[
7.77973,
6.57834,
8.70083
],
[
6.21756,
4.93755,
-0.41391
],
[
4.21967,
0.83288,
3.53871
],
[
5.12122,
4.80171,
4.04806
],
[
3.92233,
9.31087,
5.14304
],
[
4.6998,
5.57545,
1.57807
],
[
0.56459,
3.1458,
4.17871
],
[
9.48242,
7.54262,
4.35938
],
[
0.04473,
9.02693,
-0.40765
],
[
7.01725,
2.47604,
-0.16129
],
[
2.46777,
4.81417,
3.0856
],
[
1.09921,
3.64521,
1.30623
],
[
0.00246,
5.55586,
3.28547
],
[
9.08589,
1.78259,
1.39422
],
[
2.59135,
8.41123,
0.34722
],
[
1.77285,
1.32149,
1.38732
],
[
7.78763,
9.6589,
-0.58707
],
[
3.81892,
5.67616,
8.70226
],
[
5.25591,
4.82778,
6.67939
],
[
9.33015,
-0.3648,
7.14913
],
[
4.22319,
0.97602,
0.69216
],
[
0.61033,
6.50527,
-0.19491
],
[
4.48172,
3.00682,
2.26676
],
[
8.64283,
4.70279,
-0.21749
],
[
4.94686,
2.20993,
5.71262
],
[
1.49209,
8.77256,
6.19545
],
[
-0.01708,
0.41458,
5.02833
],
[
8.92682,
5.09179,
7.1225
],
[
1.75817,
-0.15477,
8.98987
],
[
2.47651,
1.87207,
5.39393
],
[
-0.2605,
1.38759,
9.23186
],
[
7.1963,
3.78595,
5.40195
],
[
2.12695,
7.42481,
4.13259
],
[
5.72258,
7.3176,
7.4986
],
[
6.18959,
7.3434,
0.17715
],
[
7.65222,
2.90991,
7.54378
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4476"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5835516230694995045443808
|
5835516230694995045443808843589999683745836908327316168088029250396489808299161625398546515174541408760760572846582143990589498201664978246049360498010197
| 2025-04-16T21:44:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.4833
|
[
[
1.364124,
0.86553,
-2.056128
],
[
-1.414555,
1.501114,
3.25578
],
[
-0.757907,
2.672263,
3.959148
],
[
0.125656,
-0.036293,
-0.424888
],
[
1.02556,
-0.208484,
-0.307004
],
[
-0.260753,
1.056873,
-2.80936
],
[
1.065574,
2.525992,
-1.853531
],
[
-0.094307,
0.291497,
-2.609575
],
[
5.298973,
-4.09051,
-2.715988
],
[
-0.733687,
-0.499575,
1.258785
],
[
2.916653,
-0.339386,
-1.061735
],
[
-2.809496,
2.14633,
0.860552
],
[
0.255122,
0.636132,
4.492264
],
[
1.859719,
1.908099,
4.514487
],
[
3.417573,
-2.063078,
-4.997444
],
[
2.642694,
2.936117,
-1.303203
],
[
0.592252,
-2.539049,
-2.211898
],
[
0.820392,
-0.479865,
1.40252
],
[
-0.969213,
-0.825952,
-5.075245
],
[
2.632089,
-1.286115,
2.261072
],
[
0.138261,
0.986408,
0.385984
],
[
-1.705576,
0.74237,
1.485896
],
[
0.040406,
-0.625889,
2.247199
],
[
2.178147,
0.099095,
0.833068
],
[
0.550058,
-0.133817,
-1.061365
],
[
-0.311471,
-1.252105,
0.063313
],
[
0.070577,
1.487853,
-1.098748
],
[
-1.565377,
-0.012945,
-1.320812
],
[
-0.375403,
2.842745,
0.539682
],
[
0.836196,
-1.035848,
1.174798
],
[
0.960682,
-1.081536,
0.508007
],
[
-1.461042,
2.058575,
3.610856
],
[
1.764744,
-0.885678,
0.465626
],
[
-0.002308,
0.989856,
-0.15557
],
[
0.357858,
-0.196201,
-0.380306
],
[
-0.445209,
-0.163272,
1.514451
],
[
-0.285612,
2.460699,
-0.748372
],
[
3.657125,
1.239066,
0.089935
],
[
2.111273,
0.565947,
0.067242
],
[
-1.836627,
-0.179666,
0.548914
],
[
-0.890635,
-5.387861,
-3.520275
],
[
-1.062556,
-1.357369,
2.067516
],
[
0.178529,
-2.470193,
-0.199679
],
[
-1.342872,
0.52252,
-0.482881
],
[
-2.263182,
-2.648197,
-1.786334
],
[
-1.903269,
-1.85452,
-0.813323
],
[
-0.491522,
0.773415,
-0.148544
],
[
-1.40562,
-3.483908,
1.631557
],
[
-1.334086,
-2.057759,
0.238785
],
[
-5.097277,
2.45754,
1.704401
],
[
1.607248,
-1.298939,
1.417906
],
[
-0.120105,
1.100341,
0.085903
],
[
-4.155455,
-0.498695,
0.858777
],
[
-0.511281,
1.209989,
-1.605087
],
[
-0.279952,
0.605276,
-2.808581
],
[
-1.636884,
-0.437701,
-1.190039
],
[
-1.412803,
0.099362,
1.537801
],
[
0.555618,
1.739759,
-1.339251
],
[
0.443126,
1.467495,
-0.647827
],
[
-0.494633,
-0.58651,
1.624436
]
] |
[] | null | null | null | null | null | null | 7.224125
| 2.810102
| null |
CO_3529908909182224007280949
|
3529908909182224007280949224254033464293238083419764540600381916113696011210815319704193542839960409478603911912438056097921099648911310879254062381006344
|
830202406833199996494940730880635389919952722913061867590740315024702563047334932490006047131342920410849990569871035825930357348157737168771386170430997
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.48875,
3.61365,
-0.19721
],
[
0.98134,
7.72449,
0.18527
],
[
4.27257,
4.04356,
2.49263
],
[
5.00546,
5.68716,
0.19179
],
[
0.27661,
-0.26459,
8.95121
],
[
0.17878,
8.99318,
5.5035
],
[
8.80326,
5.23596,
9.06741
],
[
1.18847,
3.86077,
3.39788
],
[
2.94784,
8.00235,
5.29403
],
[
8.40167,
3.37581,
6.87967
],
[
2.71977,
0.18666,
0.53067
],
[
7.45413,
0.84198,
1.49833
],
[
0.27025,
1.64939,
1.34857
],
[
6.71641,
7.82017,
-0.50059
],
[
0.83701,
7.02871,
3.46842
],
[
5.56026,
3.71765,
5.51813
],
[
0.75446,
2.09449,
5.87569
],
[
3.74442,
1.03275,
5.25636
],
[
4.49859,
6.17958,
7.46138
],
[
4.56774,
1.31392,
2.26234
],
[
3.41488,
6.81956,
6.36701
],
[
-0.08173,
2.7179,
7.05705
],
[
0.6425,
7.53272,
1.78586
],
[
6.11835,
0.89155,
2.5333
],
[
8.13853,
7.02867,
-0.46664
],
[
6.20723,
4.63233,
-0.14678
],
[
3.71535,
0.87139,
3.63124
],
[
5.40399,
4.14846,
3.88551
],
[
4.12228,
9.11707,
5.02066
],
[
3.96364,
5.2507,
1.35935
],
[
0.51338,
3.14406,
4.65708
],
[
-0.20504,
7.90904,
4.22332
],
[
-0.02424,
8.91462,
-0.48539
],
[
7.36998,
2.25597,
0.63679
],
[
2.82563,
3.85418,
3.32255
],
[
0.63071,
3.17392,
1.91668
],
[
0.65476,
5.36124,
3.66523
],
[
8.98999,
0.75748,
1.85466
],
[
2.4296,
8.34106,
0.03846
],
[
1.81996,
1.01614,
1.56812
],
[
6.96105,
9.43558,
0.07462
],
[
3.83425,
5.44923,
8.67881
],
[
5.2591,
5.1499,
6.40678
],
[
-0.32303,
8.89886,
7.02973
],
[
4.25984,
0.631,
0.88877
],
[
0.44256,
5.75343,
9.47848
],
[
4.73552,
2.79528,
1.66681
],
[
8.77247,
4.69736,
0.17588
],
[
4.82368,
2.30285,
5.69567
],
[
1.7512,
8.72151,
5.80434
],
[
-0.15411,
0.73381,
5.37117
],
[
8.79102,
4.80694,
7.49399
],
[
2.11499,
0.04455,
8.85601
],
[
2.34423,
1.46775,
6.14738
],
[
9.61234,
0.95303,
9.35114
],
[
7.3004,
3.56338,
5.72098
],
[
2.49879,
7.34182,
3.77371
],
[
5.5617,
7.18612,
8.05291
],
[
5.78884,
7.01573,
0.66138
],
[
7.50218,
2.69879,
8.09302
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2480"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5836915073913864782398290
|
5836915073913864782398290860795577259988082569506769948019870593715021745672898000090422997596767277031114141465233468146824028251080733111031561833177043
| 2025-04-16T18:41:25
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.757296
|
[
[
-0.204987,
1.27902,
3.935871
],
[
-2.171508,
-0.955795,
-2.907314
],
[
-1.106039,
-3.094126,
3.341519
],
[
-0.313099,
0.478497,
1.445929
],
[
-2.085423,
2.017187,
-3.825922
],
[
-2.198224,
-0.67354,
-0.246138
],
[
-1.32771,
1.452874,
-0.38792
],
[
-1.66,
-1.873921,
3.910067
],
[
1.898895,
0.974295,
0.306449
],
[
-1.535075,
0.68461,
-0.031281
],
[
-0.312459,
-0.045745,
2.289969
],
[
-0.446183,
-0.842614,
0.084424
],
[
-0.441976,
0.666089,
3.869684
],
[
2.369544,
-2.57638,
-4.488842
],
[
-0.84696,
-1.743176,
1.928159
],
[
-1.939289,
0.981845,
-0.889285
],
[
1.81155,
3.735762,
-2.629398
],
[
0.385313,
-2.3264,
-1.139966
],
[
0.616959,
2.500174,
0.135944
],
[
-0.156932,
1.886779,
-0.357061
],
[
1.378276,
-0.271779,
0.060992
],
[
1.589788,
-0.679106,
-0.320609
],
[
0.750655,
1.500153,
-3.628716
],
[
-0.860329,
-1.100279,
0.215734
],
[
-1.346389,
0.598505,
0.506091
],
[
0.899802,
-0.438441,
-0.846601
],
[
1.625597,
-0.542836,
-1.624919
],
[
-0.617893,
0.196323,
-1.177623
],
[
-0.603836,
-0.572616,
-1.00923
],
[
-0.198099,
4.277432,
-3.584669
],
[
0.325189,
0.586939,
1.234831
],
[
0.913517,
0.371273,
1.270405
],
[
-2.650166,
-4.739832,
4.094007
],
[
-1.293836,
2.408538,
-2.040186
],
[
2.589393,
2.15776,
-0.052757
],
[
-1.385104,
-0.83997,
-2.192122
],
[
1.902649,
-1.045975,
0.243321
],
[
3.497954,
-0.521115,
0.863175
],
[
3.368904,
-1.753799,
0.898209
],
[
-2.312694,
1.389028,
-2.143115
],
[
0.056545,
3.569736,
0.971413
],
[
0.193188,
-1.166423,
0.648163
],
[
0.25387,
0.579484,
0.379136
],
[
2.027562,
-0.058749,
-1.749069
],
[
1.961428,
-0.61729,
1.104379
],
[
2.858932,
3.357572,
1.718963
],
[
-0.615726,
-2.483513,
0.681229
],
[
-3.410554,
-4.792321,
2.534257
],
[
2.081735,
1.343954,
1.241282
],
[
1.397397,
0.123012,
0.01556
],
[
0.430444,
-2.977887,
0.301177
],
[
-0.560045,
-0.178671,
-1.074579
],
[
-0.059917,
1.026591,
-1.110074
],
[
-3.413301,
0.537273,
0.948903
],
[
1.072894,
-0.421019,
-1.535843
],
[
1.32598,
-0.538607,
2.059214
],
[
-2.63793,
0.960006,
0.380736
],
[
-2.118787,
-1.706493,
1.046764
],
[
-0.587709,
-0.745996,
1.090763
],
[
1.80214,
0.666919,
-4.756545
]
] |
[] | null | null | null | null | null | null | 6.800756
| 2.852754
| null |
CO_4594411938000198843571860
|
4594411938000198843571860029963736307491956200337745040080958357649612571224581242050722847565225984427404829963424831428304616637790874304943844666316354
|
9762158571706650179937056424711241905420897104725489741949295703795458651321507330187286461185180162170569543678672736016507297736298137600580563499204082
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.13684,
3.00909,
9.24759
],
[
1.1319,
7.92367,
0.58179
],
[
4.40035,
4.29551,
2.7755
],
[
5.22766,
5.53573,
-0.0027
],
[
0.47175,
-0.17424,
8.83696
],
[
-0.0953,
8.98429,
5.49107
],
[
9.00905,
5.38,
8.55926
],
[
1.24294,
4.10568,
2.73988
],
[
2.7906,
8.02521,
5.47304
],
[
8.31195,
3.21863,
6.62472
],
[
2.94838,
0.27903,
0.50793
],
[
7.69307,
0.89331,
1.18776
],
[
0.62724,
1.78249,
1.10307
],
[
6.57372,
7.31177,
9.18134
],
[
0.96297,
7.12711,
3.44284
],
[
5.56026,
3.71765,
5.51813
],
[
0.43561,
1.86474,
5.16194
],
[
3.63082,
1.172,
5.27167
],
[
4.52516,
6.10535,
7.33819
],
[
5.02534,
1.34802,
2.41205
],
[
3.28084,
6.86423,
6.51279
],
[
9.53565,
2.46555,
5.98427
],
[
0.63984,
7.94858,
2.14582
],
[
6.64121,
0.96823,
2.44109
],
[
8.08672,
6.71127,
8.52892
],
[
6.0058,
4.19531,
-0.41456
],
[
4.01315,
0.93666,
3.68324
],
[
5.11211,
4.66684,
4.2372
],
[
3.81577,
-0.32011,
6.06789
],
[
4.52038,
5.05737,
1.44788
],
[
0.43537,
2.85413,
3.76956
],
[
9.68537,
7.63153,
4.0126
],
[
0.56268,
9.17534,
-0.47194
],
[
7.51782,
2.20603,
0.3083
],
[
2.77736,
3.80701,
3.13551
],
[
1.05499,
3.38483,
1.36146
],
[
0.50019,
5.58621,
3.0025
],
[
9.2176,
1.1693,
1.49605
],
[
2.58814,
8.47693,
0.29196
],
[
2.00491,
0.94405,
1.73744
],
[
7.42791,
9.10046,
0.06631
],
[
3.84675,
5.6875,
8.77575
],
[
5.13475,
4.71993,
6.7417
],
[
9.25606,
9.20548,
6.70476
],
[
4.3383,
0.96947,
0.89045
],
[
0.70721,
6.35209,
-0.16471
],
[
5.25305,
3.00279,
2.30985
],
[
8.63215,
4.88143,
-0.48474
],
[
4.50655,
2.43517,
5.63889
],
[
1.34837,
8.5382,
6.02645
],
[
9.60485,
0.44899,
4.68776
],
[
9.12307,
4.57664,
7.15221
],
[
2.13364,
-0.07055,
8.87436
],
[
2.09609,
1.54083,
5.33799
],
[
-0.14974,
1.24566,
9.46064
],
[
7.14793,
3.47655,
5.36148
],
[
2.62495,
7.22497,
3.9825
],
[
5.78155,
7.35501,
7.66254
],
[
6.291,
6.77558,
0.2319
],
[
7.38627,
2.37927,
7.84703
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1903"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5840992208972499140151638
|
5840992208972499140151638968962233701482225362081522498453622264372179541545490768569933661145028724095910897592466299997843902769326362759163728663827443
| 2025-04-16T20:28:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.448264
|
[
[
1.193899,
-0.681518,
1.215699
],
[
0.904768,
1.464067,
-1.087282
],
[
-1.616944,
2.930717,
1.09587
],
[
0.902621,
2.105336,
0.328606
],
[
-1.321915,
2.814658,
0.359499
],
[
0.467083,
-0.456052,
4.97761
],
[
-3.766271,
-1.385057,
2.590188
],
[
3.023757,
1.591113,
2.646671
],
[
-1.232162,
-0.886997,
-0.193173
],
[
-6.030198,
2.594353,
-0.570476
],
[
-2.907419,
-1.216106,
-0.347903
],
[
-1.488856,
0.071275,
-5.294448
],
[
-1.288742,
-0.927253,
-2.099364
],
[
-1.79795,
-1.317987,
0.17157
],
[
4.365285,
0.593153,
-2.139836
],
[
4.327284,
-1.141499,
-3.031769
],
[
-3.490675,
1.278647,
-0.699914
],
[
2.973565,
-1.164087,
1.137449
],
[
-1.602059,
-1.050387,
2.162707
],
[
-0.653247,
-1.577417,
-3.235098
],
[
-2.082859,
2.750209,
-1.326143
],
[
3.50101,
-1.581933,
-1.543824
],
[
0.129491,
-1.732858,
2.496238
],
[
-4.364251,
0.590956,
4.522924
],
[
0.965268,
-0.569631,
-0.778673
],
[
-0.089549,
-2.05738,
0.326106
],
[
0.393267,
-0.376214,
0.665494
],
[
-0.197322,
0.240661,
-0.275088
],
[
0.598783,
1.333117,
-1.368777
],
[
0.363138,
1.419609,
-0.055444
],
[
-0.673281,
-1.900929,
2.676953
],
[
-0.427572,
-3.486385,
-1.70954
],
[
1.238967,
-1.184558,
-0.775882
],
[
0.274055,
0.493873,
0.070114
],
[
-0.069661,
1.527148,
0.210595
],
[
-1.091828,
-0.817777,
-1.431185
],
[
-2.021385,
0.757133,
0.739435
],
[
2.625848,
1.520397,
2.317091
],
[
-3.195391,
0.767836,
-0.354111
],
[
1.169541,
0.107434,
-0.935002
],
[
-0.357,
-0.707355,
-0.927383
],
[
-0.570859,
0.043044,
-1.25972
],
[
-0.907473,
-1.710804,
0.750477
],
[
2.190481,
-0.490537,
2.278783
],
[
4.517043,
2.19322,
2.256366
],
[
2.225481,
0.760983,
1.192224
],
[
2.977232,
-5.125698,
-1.379416
],
[
0.975816,
1.844237,
1.643239
],
[
-0.899838,
-0.256792,
1.37971
],
[
-1.809097,
-1.636921,
-1.28784
],
[
0.423072,
5.086775,
-2.713511
],
[
-0.183753,
-2.165771,
-2.868049
],
[
-1.637414,
-1.505784,
0.964906
],
[
1.158306,
0.219826,
-1.042442
],
[
1.994233,
-2.508487,
-1.670969
],
[
-0.749229,
-1.230525,
2.107461
],
[
-0.852218,
1.554577,
0.998206
],
[
3.373597,
3.399535,
2.326208
],
[
-0.984388,
0.444246,
-0.520086
],
[
1.126662,
0.345809,
-3.701609
]
] |
[] | null | null | null | null | null | null | 6.58934
| 3.055546
| null |
CO_4090489934473853054457713
|
4090489934473853054457713470809494913146452364177805078425556876759338745680996635589294763304815327843821686671045076707435887925767175944007313748180480
|
2046230365881419987837144727661145343787044734773238922454105649816387115844728090572394885339651602167305490053658255425697907760776913636256542641129015
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.11195,
2.80076,
9.26785
],
[
1.2344,
7.53389,
0.5969
],
[
4.22677,
4.00269,
2.73188
],
[
5.25368,
5.43363,
0.21414
],
[
0.39743,
-0.4509,
8.95694
],
[
0.32586,
8.70427,
5.63093
],
[
9.27087,
5.05695,
8.74109
],
[
1.11603,
3.69146,
2.91371
],
[
3.06653,
7.94689,
5.55258
],
[
8.58707,
3.09617,
6.78872
],
[
2.90758,
-0.03541,
0.79974
],
[
7.7587,
0.70399,
1.33133
],
[
0.50901,
1.50941,
1.43705
],
[
7.27099,
7.49454,
-0.43123
],
[
0.60102,
6.8545,
3.60506
],
[
5.56026,
3.71765,
5.51813
],
[
0.78273,
1.66149,
5.3492
],
[
3.58661,
1.20206,
5.15891
],
[
4.80327,
6.02487,
7.44901
],
[
5.01844,
1.31659,
2.40969
],
[
4.03609,
6.96975,
6.45095
],
[
9.49999,
2.10311,
6.00508
],
[
0.52502,
7.6963,
2.06182
],
[
6.6363,
0.89347,
2.35605
],
[
8.7123,
6.81155,
-0.54546
],
[
5.87679,
3.85837,
9.36522
],
[
3.87951,
0.98421,
3.54927
],
[
5.14862,
4.3267,
4.01333
],
[
3.72829,
9.40776,
5.272
],
[
4.22609,
5.02425,
1.42747
],
[
0.5296,
2.62024,
3.95944
],
[
9.6474,
7.52294,
4.35996
],
[
0.41867,
8.73471,
-0.33861
],
[
7.42172,
2.04144,
0.3556
],
[
2.73594,
3.45202,
3.15429
],
[
0.74456,
3.13628,
1.51607
],
[
0.88523,
5.28541,
3.12607
],
[
9.25378,
0.52169,
1.66167
],
[
2.90205,
8.04184,
0.55889
],
[
1.77474,
0.61627,
1.91206
],
[
7.34136,
9.04291,
0.04967
],
[
4.0327,
5.54315,
8.87425
],
[
5.18612,
4.91714,
6.41262
],
[
9.38034,
9.14032,
6.52171
],
[
4.33486,
0.41806,
1.07338
],
[
1.04667,
6.09264,
-0.20497
],
[
4.78784,
2.85157,
1.9038
],
[
8.54543,
3.62358,
9.28311
],
[
4.88676,
2.21819,
5.44917
],
[
1.79237,
8.51266,
6.47897
],
[
0.60955,
0.01861,
5.10032
],
[
9.29232,
4.65771,
7.215
],
[
2.079,
0.004,
9.17487
],
[
2.25613,
1.81628,
5.96826
],
[
-0.36923,
0.95693,
9.75776
],
[
7.34202,
3.68505,
5.4755
],
[
2.29707,
7.02958,
4.26639
],
[
6.20247,
6.42534,
7.98286
],
[
6.43512,
6.5655,
0.71119
],
[
7.41581,
2.22101,
7.80968
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4299"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5825182416705231214123604
|
582518241670523121412360412525550154593486829573254535175511247934404576555767317640557735163920171184886655086508226647373211514128106959023514338795192
| 2025-04-16T19:49:39
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.443734
|
[
[
1.65916,
4.484471,
-1.562981
],
[
0.43077,
-1.358105,
0.783465
],
[
-2.159425,
-3.600039,
0.660536
],
[
-2.000108,
1.883588,
1.364266
],
[
1.294144,
-0.293165,
-0.46664
],
[
3.510632,
1.932179,
1.886997
],
[
-1.523376,
-0.31035,
-0.378552
],
[
-1.442113,
-1.324821,
-0.757087
],
[
-1.890603,
4.185451,
1.041208
],
[
-1.553297,
-3.173413,
-3.372647
],
[
-0.994754,
1.851877,
-2.722218
],
[
5.057087,
1.219114,
1.56958
],
[
-3.49123,
1.393852,
0.299366
],
[
0.333316,
-2.388054,
4.192941
],
[
0.637471,
-3.999957,
-1.535278
],
[
2.445321,
-2.927295,
1.974426
],
[
1.974935,
0.934027,
-0.997981
],
[
3.055079,
-0.000691,
-2.900404
],
[
-1.866818,
-0.094733,
-0.972975
],
[
0.156117,
2.919645,
1.547316
],
[
2.114314,
-0.294442,
-0.668041
],
[
-3.084609,
2.489697,
1.897594
],
[
0.196192,
-1.426744,
-0.525546
],
[
-3.641338,
-0.237334,
-0.409264
],
[
-0.715758,
0.301171,
-0.636227
],
[
1.440055,
-2.194335,
-1.14778
],
[
0.533814,
-0.170965,
1.048478
],
[
-0.767937,
0.21172,
1.874907
],
[
0.317115,
-0.070954,
-0.586953
],
[
1.034361,
1.249827,
-2.775882
],
[
-0.169809,
1.455155,
-1.996018
],
[
-0.799317,
-0.407813,
1.482748
],
[
0.185931,
1.946626,
-1.755307
],
[
-1.191453,
-1.692361,
-0.278889
],
[
4.545664,
-0.056416,
-0.893367
],
[
0.151399,
-1.133654,
0.626094
],
[
-0.279305,
5.083384,
1.152574
],
[
0.004688,
-0.778682,
-1.381953
],
[
1.147786,
0.709836,
0.719431
],
[
1.985863,
-2.416996,
1.587245
],
[
0.457162,
-0.467556,
-1.124775
],
[
-0.196666,
-2.060658,
1.779826
],
[
-0.302953,
-0.614088,
-0.707814
],
[
-0.108401,
0.562927,
-0.692194
],
[
2.910106,
-0.393805,
1.110178
],
[
0.411517,
1.529443,
1.229424
],
[
0.697427,
-0.634678,
2.015668
],
[
-0.441972,
-0.48302,
-0.064238
],
[
-1.223231,
-0.072792,
-0.682008
],
[
-3.973078,
-0.874098,
-0.67085
],
[
0.315292,
-0.559357,
1.082024
],
[
-0.334826,
0.904592,
1.229849
],
[
-2.194743,
-2.27194,
1.130233
],
[
-2.784032,
0.658811,
0.462935
],
[
-1.852028,
0.057186,
0.410787
],
[
0.699391,
0.166524,
1.777244
],
[
-0.555294,
-2.009246,
-1.933624
],
[
0.151376,
0.937435,
-2.152765
],
[
1.281004,
1.033455,
-1.276881
],
[
0.38141,
0.663338,
0.061617
]
] |
[] | null | null | null | null | null | null | 5.433595
| 2.686113
| null |
CO_7385787862426521740235083
|
7385787862426521740235083510558419747963672238467953795817396704962189076081680626099794032350280692948354874924835574576437694909123791725128525466257948
|
3911848803553578323244032726881933479952529283422236623669566239080217061562685109443335583263386735562537472365671859184826056892189095745486287934153858
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.94267,
2.77758,
-0.14088
],
[
0.48318,
7.17385,
1.06503
],
[
4.02948,
3.9521,
2.98725
],
[
4.86035,
5.12275,
0.43202
],
[
0.05763,
8.95941,
9.08443
],
[
0.04598,
8.33885,
6.15032
],
[
8.9999,
5.0186,
-0.38352
],
[
1.10393,
3.53163,
3.86977
],
[
3.03214,
7.7024,
5.92374
],
[
8.16974,
2.82158,
7.22747
],
[
2.33239,
9.09644,
0.91816
],
[
7.05725,
0.43694,
1.79242
],
[
0.244,
1.41452,
1.85653
],
[
6.71245,
7.33519,
-0.03589
],
[
0.73214,
6.88526,
4.02312
],
[
5.56026,
3.71765,
5.51813
],
[
0.59135,
1.28196,
6.1814
],
[
3.6568,
0.91434,
5.98701
],
[
4.66941,
5.87897,
7.70078
],
[
4.47524,
0.89252,
2.83664
],
[
3.32875,
6.5037,
6.93994
],
[
9.51275,
1.66856,
6.86739
],
[
0.18314,
7.58576,
2.66241
],
[
6.22697,
0.79183,
3.12222
],
[
8.06845,
6.37157,
-0.11693
],
[
5.64946,
3.77745,
0.23186
],
[
3.63241,
0.79434,
4.25184
],
[
5.413,
4.0729,
3.88288
],
[
4.03137,
9.08717,
5.89716
],
[
3.78004,
4.94544,
1.79068
],
[
0.73645,
2.44068,
5.08085
],
[
9.65755,
7.05296,
4.79961
],
[
9.7623,
8.24549,
-0.15298
],
[
6.75486,
1.44097,
0.59062
],
[
2.62272,
3.97714,
4.00956
],
[
0.71572,
2.90165,
2.35637
],
[
0.34989,
4.92128,
3.72535
],
[
8.69539,
0.98063,
2.18825
],
[
2.07464,
7.4825,
0.89923
],
[
1.31758,
0.32642,
2.21799
],
[
6.8261,
8.66589,
0.89048
],
[
3.88379,
5.12682,
8.87613
],
[
5.47372,
5.00814,
6.59313
],
[
9.39633,
8.34972,
7.29596
],
[
3.76439,
9.64038,
1.23281
],
[
0.42097,
5.58462,
0.50926
],
[
4.10483,
2.43838,
2.16664
],
[
8.25986,
3.76191,
0.35234
],
[
4.77208,
2.28976,
6.15086
],
[
1.76642,
8.42477,
6.67681
],
[
-0.00321,
-0.14247,
5.62071
],
[
8.86534,
4.08211,
7.91283
],
[
1.77806,
9.11896,
9.21904
],
[
2.25766,
1.18613,
6.63935
],
[
0.21503,
1.27647,
0.18215
],
[
7.19671,
3.21148,
5.768
],
[
2.25002,
7.45606,
4.496
],
[
5.58995,
6.9492,
8.50156
],
[
5.71259,
6.38015,
1.00265
],
[
7.0187,
2.00485,
8.18558
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4782"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5823762675738164292680183
|
5823762675738164292680183833890057117344641807629693752723053656341491313363445091498628367835146332538194556547788184606960319087055209263801620365781931
| 2025-04-16T17:19:41
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.446034
|
[
[
0.661895,
3.666649,
-0.141899
],
[
-1.650948,
2.930817,
-0.756142
],
[
1.564204,
0.855322,
-2.944327
],
[
-1.360369,
1.221986,
0.974516
],
[
-2.261973,
0.353762,
0.416641
],
[
-2.93838,
1.514057,
-0.165701
],
[
0.018474,
2.238974,
3.278897
],
[
-1.210475,
2.847265,
-1.825624
],
[
4.442863,
-3.65165,
1.856791
],
[
1.100842,
0.597706,
1.008437
],
[
0.179718,
2.386099,
2.856429
],
[
3.748811,
-2.288752,
4.129405
],
[
-0.633665,
2.464789,
-1.047315
],
[
3.749674,
-1.942423,
2.521373
],
[
-0.215917,
1.523274,
-0.348117
],
[
-4.52427,
-0.303182,
0.155206
],
[
-6.216905,
1.433446,
-0.224298
],
[
2.027059,
3.277356,
-2.297759
],
[
-0.49325,
-0.422318,
1.389911
],
[
0.415884,
0.607694,
0.651658
],
[
-1.540925,
2.710101,
-1.903374
],
[
-2.004959,
-1.749483,
-0.381442
],
[
0.361984,
0.481411,
0.311034
],
[
-3.105413,
-1.513304,
2.25803
],
[
-1.908262,
2.813707,
0.060068
],
[
2.490006,
-2.051776,
-0.610684
],
[
-0.154903,
-1.558318,
3.628597
],
[
-0.017518,
-1.289627,
3.223251
],
[
0.500205,
0.634286,
-0.348703
],
[
-1.927035,
0.764745,
-1.206086
],
[
-0.194011,
-0.668959,
-0.390593
],
[
0.239368,
-1.583304,
-1.833828
],
[
0.313417,
0.688504,
-0.37474
],
[
-0.66733,
5.163574,
-4.563726
],
[
-2.548511,
0.900229,
1.27814
],
[
-0.438181,
-1.745112,
-0.157376
],
[
2.282497,
-2.791859,
0.453795
],
[
1.176113,
0.3994,
-0.769423
],
[
1.082211,
0.318465,
-0.722788
],
[
2.215706,
-2.587782,
0.102774
],
[
-1.147917,
-2.418891,
-1.462088
],
[
2.435436,
1.117134,
1.812047
],
[
2.493585,
-1.408771,
-1.465176
],
[
0.135075,
-0.125698,
1.736195
],
[
-2.313601,
-3.919783,
-2.597617
],
[
-0.059536,
-3.454982,
-1.171101
],
[
2.307499,
1.729287,
-0.385454
],
[
-1.251791,
-2.321495,
0.466238
],
[
-1.383036,
-0.807886,
-0.927409
],
[
1.353736,
1.081628,
1.738311
],
[
0.768408,
-0.06755,
2.040296
],
[
-1.765546,
0.051728,
-1.489666
],
[
1.956997,
-0.565355,
-1.447352
],
[
5.423462,
-1.311098,
1.545103
],
[
-1.071302,
-0.031403,
-1.214627
],
[
5.013393,
-1.119689,
2.40234
],
[
-1.883168,
-0.770612,
-0.54474
],
[
-2.986186,
-0.777197,
-2.52038
],
[
-0.064545,
0.311052,
-2.145036
],
[
-0.54979,
-1.840986,
-1.923374
]
] |
[] | null | null | null | null | null | null | 6.923541
| 3.095347
| null |
CO_1154983775613053148257342
|
11549837756130531482573425540451593041680636879774488956606468291174571968667255450037583536281967835403045621265002894574837999283243401372239904560833661
|
6442227022542278774772189813606160114706036335448791345169511851904391511434617719000735105131271407261385011985547445012003296893821514274650530868863709
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.70535,
2.52024,
9.38207
],
[
0.58825,
7.12629,
1.07157
],
[
4.19284,
3.85382,
2.81933
],
[
5.08303,
5.26723,
0.11546
],
[
-0.36531,
8.94022,
8.83433
],
[
-0.18252,
8.62908,
5.81218
],
[
8.76059,
4.50882,
8.83183
],
[
1.01946,
3.52573,
3.31184
],
[
2.4779,
8.01065,
5.60467
],
[
8.36948,
3.0066,
6.58544
],
[
1.97429,
9.43639,
0.6892
],
[
7.08899,
0.40237,
0.95335
],
[
9.69938,
1.28892,
1.50654
],
[
6.46721,
6.80175,
9.09524
],
[
0.45553,
6.56614,
3.98452
],
[
5.56026,
3.71765,
5.51813
],
[
0.72145,
1.3814,
5.48968
],
[
3.71175,
0.93174,
5.57485
],
[
4.24528,
5.98843,
7.44484
],
[
4.54709,
0.95394,
2.40305
],
[
3.1052,
6.78183,
6.68393
],
[
-0.23875,
2.22601,
6.60344
],
[
-0.10259,
7.14444,
2.54104
],
[
5.91927,
0.25209,
1.96565
],
[
7.64903,
5.64989,
8.48825
],
[
5.23907,
3.37053,
9.36607
],
[
3.96331,
1.0012,
3.89332
],
[
5.22013,
4.29794,
3.95277
],
[
3.65213,
9.15084,
5.52836
],
[
4.79477,
4.91995,
1.70353
],
[
0.53013,
2.52553,
4.39792
],
[
9.51853,
7.09769,
4.89543
],
[
9.83145,
8.12682,
-0.40872
],
[
6.76678,
1.6833,
0.23809
],
[
2.62538,
3.74654,
3.05549
],
[
0.2067,
3.02474,
1.98658
],
[
0.17732,
5.02799,
3.73121
],
[
8.24524,
0.82493,
2.12939
],
[
2.01999,
7.88678,
1.25982
],
[
0.96405,
0.54063,
2.28444
],
[
7.45327,
8.84948,
-0.31462
],
[
3.5297,
5.15522,
8.74508
],
[
4.67275,
4.78088,
6.48348
],
[
9.03911,
8.86745,
6.85632
],
[
3.33418,
0.61432,
1.50301
],
[
0.35656,
5.86963,
0.21068
],
[
4.44226,
2.48342,
2.04456
],
[
8.30545,
4.18277,
0.03048
],
[
4.92412,
2.1597,
6.04113
],
[
1.28366,
8.68139,
6.33495
],
[
-0.12083,
-0.01387,
5.06494
],
[
9.48227,
4.0059,
7.50498
],
[
1.25383,
-0.51448,
9.62431
],
[
2.18677,
1.5745,
5.83477
],
[
9.50789,
0.98737,
-0.11573
],
[
7.12291,
3.61412,
5.39878
],
[
2.05882,
7.21174,
4.26355
],
[
5.48644,
7.0808,
7.92184
],
[
6.12965,
6.54853,
0.47574
],
[
7.37563,
2.62405,
7.87152
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8829"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5826182912665540398214209
|
5826182912665540398214209932511319947579640855600136973146835049487899748017770153772838387373995795921215668858865065100149207381599973881878551124661622
| 2025-04-16T18:16:41
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.409981
|
[
[
0.777299,
-2.460071,
2.979159
],
[
3.738617,
-1.301334,
3.287966
],
[
0.730995,
-1.257256,
-2.249084
],
[
-2.382012,
2.625805,
0.22619
],
[
0.706354,
2.131969,
1.994148
],
[
0.243795,
-0.96866,
-2.20295
],
[
-2.199795,
0.20904,
-2.196347
],
[
0.638757,
2.444813,
-1.846987
],
[
-1.201007,
1.675333,
0.300133
],
[
-1.537221,
-0.257749,
1.511605
],
[
0.488621,
-3.312697,
0.257139
],
[
-1.91285,
-2.105899,
-4.396503
],
[
0.442976,
-1.542006,
-2.806597
],
[
-3.062455,
3.661585,
0.974651
],
[
-2.006602,
-0.832635,
-1.482612
],
[
-0.020542,
1.754379,
-0.10267
],
[
-4.139471,
3.244519,
-2.181889
],
[
0.707812,
0.315113,
-0.356099
],
[
0.722458,
-2.180437,
2.150445
],
[
1.833849,
0.484401,
-1.261823
],
[
1.33186,
0.355414,
-0.297654
],
[
2.379715,
-1.24952,
-0.186205
],
[
-0.584301,
0.398925,
-2.664663
],
[
-3.401696,
-0.853602,
3.499327
],
[
-0.883727,
-2.405597,
-1.445113
],
[
1.615232,
-1.356843,
-0.602853
],
[
0.642603,
-1.660459,
2.128723
],
[
0.208009,
0.090603,
-0.546898
],
[
-3.020637,
0.669801,
-1.286286
],
[
0.65562,
0.271097,
-0.05838
],
[
0.333536,
0.161125,
-0.247197
],
[
0.203278,
1.261977,
0.592191
],
[
1.214441,
1.430419,
0.546031
],
[
1.723578,
3.30659,
-1.841711
],
[
-0.205563,
-1.623633,
-0.142573
],
[
0.319282,
-1.003362,
4.384223
],
[
1.183592,
-1.553776,
0.177924
],
[
2.052226,
0.720082,
0.511297
],
[
-1.93071,
2.233946,
1.134753
],
[
-0.351082,
0.621104,
0.547014
],
[
1.680836,
-2.488736,
-0.684945
],
[
0.621435,
2.483328,
-0.024192
],
[
-0.021991,
-1.965895,
-1.197737
],
[
1.631963,
2.717422,
-1.282998
],
[
1.64329,
1.933788,
1.944546
],
[
0.156707,
1.429658,
0.222538
],
[
-2.029972,
1.13931,
0.487405
],
[
-1.859576,
-1.821753,
0.222318
],
[
0.175071,
-1.175604,
0.619637
],
[
-0.810167,
0.817154,
0.247843
],
[
0.19525,
-4.699574,
1.008217
],
[
0.193856,
2.287946,
3.011992
],
[
-3.407836,
0.500158,
-1.769832
],
[
2.618323,
-0.845867,
-0.21009
],
[
1.086074,
-0.713728,
-0.765499
],
[
-0.574205,
0.337098,
-1.433253
],
[
2.17968,
-0.426622,
0.552645
],
[
0.698139,
-0.38267,
3.272973
],
[
-0.010701,
-1.586706,
-1.542211
],
[
-0.271338,
0.289983,
0.527414
]
] |
[] | null | null | null | null | null | null | 5.694099
| 2.690482
| null |
CO_9271732473374167619510794
|
9271732473374167619510794632249932297760082794211136108328737477724646530018612907175029784148504165661589654990289126042797318227623702490838617342410461
|
2555075250946769854747433868531070184171605866498332532214554525154587658951068224521032009649935575502762457231883994640160492118016894667069977613273213
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.88356,
2.75197,
9.07429
],
[
0.29613,
7.49115,
0.70657
],
[
3.94084,
4.2902,
2.87628
],
[
5.12619,
5.42091,
0.12277
],
[
-0.34525,
-0.51401,
9.45216
],
[
-0.02086,
8.88175,
6.25057
],
[
8.83837,
4.9171,
8.91983
],
[
0.87293,
3.96938,
3.55172
],
[
2.89075,
8.01288,
5.60657
],
[
8.31531,
3.29433,
6.52868
],
[
2.11436,
-0.0573,
1.12302
],
[
7.25527,
0.97545,
1.39567
],
[
9.91294,
1.84969,
1.51898
],
[
6.94345,
7.64338,
-0.59115
],
[
0.56372,
7.02575,
3.98626
],
[
5.56026,
3.71765,
5.51813
],
[
0.8719,
1.91703,
6.04043
],
[
3.71912,
1.06435,
5.5198
],
[
4.48564,
6.10353,
7.32152
],
[
4.34974,
1.21579,
2.44136
],
[
3.2142,
6.65762,
6.44417
],
[
-0.14225,
3.11399,
6.66676
],
[
0.1729,
7.37871,
2.45368
],
[
6.01091,
1.05873,
2.32078
],
[
8.38457,
6.86089,
-0.37842
],
[
5.99368,
4.23613,
-0.45015
],
[
3.46424,
1.20085,
3.84373
],
[
4.90929,
4.40809,
4.17838
],
[
4.17874,
9.24304,
5.54934
],
[
4.21699,
5.18189,
1.49772
],
[
0.79628,
2.60643,
4.45885
],
[
9.57236,
7.65064,
4.73284
],
[
9.50032,
8.69559,
-0.22927
],
[
6.78812,
1.89908,
0.11719
],
[
2.41218,
4.65978,
3.38392
],
[
0.38372,
3.51479,
1.81798
],
[
0.09661,
5.40156,
4.05617
],
[
8.519,
1.37277,
2.29046
],
[
1.95019,
7.97541,
0.52529
],
[
1.16826,
0.83823,
2.12418
],
[
6.85143,
9.26713,
0.06748
],
[
3.84572,
5.0946,
8.59489
],
[
5.4313,
5.00838,
6.56765
],
[
9.05196,
8.33896,
7.22661
],
[
3.68297,
0.15054,
1.32586
],
[
0.61064,
5.94645,
0.00914
],
[
4.39699,
2.81708,
2.15106
],
[
8.60807,
4.20254,
-0.2748
],
[
4.69133,
2.37012,
5.80326
],
[
1.61463,
8.64363,
6.46301
],
[
-0.23352,
0.77563,
6.24788
],
[
8.51471,
4.7196,
7.25004
],
[
1.39732,
-0.24796,
9.50884
],
[
2.33821,
1.5575,
6.37961
],
[
9.42861,
1.39831,
-0.10132
],
[
7.17295,
3.37349,
5.39634
],
[
2.03501,
7.68418,
4.20618
],
[
5.69685,
7.20305,
7.67059
],
[
5.92423,
6.88034,
0.4995
],
[
7.43299,
2.29809,
7.5853
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_558"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5828933971130783601110587
|
582893397113078360111058776341498795047954202988984806045906872310494108011614645077579378874091086919663022048242362672830470406046672368230770536745321
| 2025-04-16T17:52:39
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.347307
|
[
[
-0.063972,
-0.132047,
-0.641082
],
[
-0.893656,
-0.654636,
2.881911
],
[
-1.412931,
-1.179049,
0.780699
],
[
1.327016,
-1.748156,
1.181744
],
[
-0.15569,
-2.038191,
-1.392639
],
[
1.354969,
-0.048951,
-0.160565
],
[
3.817591,
-5.110369,
-0.72386
],
[
-1.323,
4.104776,
-3.057992
],
[
0.738475,
1.075403,
4.673956
],
[
0.769332,
1.38393,
-2.073631
],
[
-3.486312,
-1.668255,
-1.789422
],
[
0.677148,
2.116364,
1.636301
],
[
-0.816288,
-2.446415,
-2.961037
],
[
-0.551362,
0.952294,
2.589692
],
[
0.748198,
5.207629,
1.302293
],
[
-0.297858,
4.546819,
-0.426896
],
[
2.228001,
-3.761052,
2.826331
],
[
4.107063,
-1.109688,
-0.288218
],
[
1.766559,
0.621801,
-3.237087
],
[
2.517724,
-1.445723,
2.615739
],
[
1.498123,
-1.113611,
0.99816
],
[
-1.604527,
3.81136,
1.729695
],
[
-0.491046,
1.582249,
-3.433248
],
[
-3.220083,
0.095626,
1.541601
],
[
-2.941661,
5.7172,
-1.137804
],
[
-1.163288,
-1.341165,
-0.05863
],
[
-0.478468,
-0.082938,
-1.981479
],
[
0.885101,
-0.530182,
2.453425
],
[
1.730421,
1.781397,
-1.315264
],
[
0.823451,
1.775286,
-2.291531
],
[
-0.5808,
0.102043,
0.171426
],
[
1.652968,
-1.763376,
-0.761439
],
[
1.37856,
-2.001103,
2.345409
],
[
0.566593,
-0.212209,
-0.343407
],
[
3.28695,
-0.717983,
-0.071488
],
[
1.241068,
1.892744,
2.502862
],
[
0.387261,
-7.581196,
0.086938
],
[
-0.062842,
-0.089003,
-0.361328
],
[
-1.812308,
2.705348,
-1.59092
],
[
-0.486488,
1.689661,
-0.709988
],
[
0.912835,
-3.732842,
-2.542499
],
[
-1.483178,
-0.199165,
-0.673536
],
[
-1.336249,
2.544333,
1.066267
],
[
0.64341,
1.359944,
0.186606
],
[
3.542925,
2.655039,
1.139035
],
[
-2.016293,
-0.302425,
-1.180335
],
[
-0.813014,
-0.389505,
0.654179
],
[
1.064174,
-0.142702,
0.966169
],
[
-1.578508,
-3.549146,
0.908585
],
[
-0.200546,
0.0576,
2.09526
],
[
-0.1399,
0.871194,
-2.096271
],
[
-0.161577,
-1.167263,
-1.519292
],
[
-0.026595,
0.24723,
2.006226
],
[
-6.195978,
2.240317,
0.172812
],
[
0.107236,
-0.107971,
1.554414
],
[
2.488452,
-0.863719,
1.416024
],
[
-2.94771,
-4.009654,
-5.880816
],
[
-1.003851,
-1.913787,
-0.040552
],
[
-1.250349,
2.626829,
0.412188
],
[
-1.252332,
-0.626544,
-0.132339
]
] |
[] | null | null | null | null | null | null | 7.703916
| 3.172726
| null |
CO_1108792548693952459174578
|
11087925486939524591745785925404853975211052397654974034022450297187962056466630297341555384537035252323845826344931024700164470270328218504809435251222972
|
10062263688481613739728489197353401735428689264493576625881185442749209643328267371373785862466225097978039783010147885592802382775905094827853780144867823
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.55213,
3.97588,
-0.08734
],
[
1.06075,
7.88135,
0.87418
],
[
4.05161,
4.42753,
2.69418
],
[
5.21012,
6.13224,
0.42276
],
[
0.25987,
-0.1795,
9.39142
],
[
-0.26535,
9.00695,
6.05403
],
[
8.98633,
5.52853,
9.17779
],
[
0.89359,
4.13276,
3.49832
],
[
2.70075,
8.32184,
5.72461
],
[
8.30892,
3.39155,
7.10121
],
[
2.81502,
-0.08822,
1.22282
],
[
7.54616,
1.13076,
1.28422
],
[
0.44951,
1.80055,
1.85689
],
[
6.61315,
7.55122,
9.18818
],
[
0.48459,
7.17809,
3.98122
],
[
5.56026,
3.71765,
5.51813
],
[
0.47638,
2.02254,
5.70094
],
[
3.61844,
1.30353,
5.3883
],
[
4.47613,
6.26748,
7.53071
],
[
4.75502,
1.5891,
2.2345
],
[
3.3094,
7.09709,
6.63425
],
[
9.56919,
2.34492,
6.58796
],
[
0.52168,
7.59148,
2.45964
],
[
6.41672,
1.23164,
2.41706
],
[
8.28161,
7.08016,
-0.55247
],
[
6.29166,
4.97537,
-0.05231
],
[
4.17688,
1.28654,
3.83659
],
[
5.07366,
4.28502,
3.92174
],
[
3.78131,
-0.22415,
6.12894
],
[
4.37877,
5.68994,
1.80741
],
[
0.49733,
3.03167,
4.52229
],
[
9.22875,
7.84582,
4.59362
],
[
0.06812,
9.01997,
0.0274
],
[
7.30951,
2.67555,
0.78927
],
[
2.37107,
4.62293,
3.16159
],
[
0.37975,
3.37238,
2.04591
],
[
0.14603,
5.69611,
3.95465
],
[
9.0457,
1.05018,
2.00732
],
[
2.7321,
8.05447,
1.18468
],
[
1.73771,
0.71807,
2.2604
],
[
7.06219,
-0.00769,
0.32139
],
[
3.96811,
5.88003,
9.01176
],
[
5.1608,
4.90835,
6.65636
],
[
9.16488,
8.94685,
7.22849
],
[
4.2508,
0.40951,
1.16654
],
[
0.95978,
6.47561,
0.09479
],
[
4.36885,
3.09523,
1.71977
],
[
8.82457,
4.88968,
0.24326
],
[
4.59766,
2.57705,
5.89983
],
[
1.33032,
8.92993,
6.35894
],
[
9.77624,
0.48844,
5.31584
],
[
8.94675,
4.87184,
7.66862
],
[
1.90551,
-0.48582,
9.45594
],
[
2.22308,
1.67101,
5.89909
],
[
0.33529,
1.83091,
0.08447
],
[
7.15265,
3.6089,
5.7388
],
[
2.00908,
7.83632,
4.48066
],
[
5.75071,
7.50727,
7.81009
],
[
6.3061,
7.28254,
0.57852
],
[
7.58189,
2.7731,
8.36114
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9123"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5848861429777626973706417
|
5848861429777626973706417842774077774897093023624998797875426984634280870984758938207634214863905383677661338893446617217851751684118358654727670814237477
| 2025-04-16T15:18:43
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.969616
|
[
[
1.192039,
-1.790454,
5.646398
],
[
-1.918078,
2.011631,
-0.249146
],
[
0.724148,
0.066038,
-1.81931
],
[
1.976238,
-4.348089,
4.286193
],
[
1.76607,
0.710734,
-0.945087
],
[
-1.765665,
3.43404,
0.392856
],
[
-3.139856,
3.318201,
1.080041
],
[
-1.481149,
-1.880619,
1.16886
],
[
-3.130743,
-0.587682,
-0.361648
],
[
-0.691302,
1.295999,
-2.214658
],
[
-5.826945,
-1.355431,
-1.385108
],
[
-0.960019,
1.190489,
0.253508
],
[
3.484305,
-1.890118,
-0.18416
],
[
1.831406,
-1.283477,
3.750919
],
[
3.454497,
1.475423,
1.10399
],
[
1.575643,
-1.17361,
-3.627902
],
[
-0.89594,
0.078269,
0.441446
],
[
0.474152,
4.164785,
-3.262561
],
[
4.613551,
1.639454,
0.07072
],
[
1.762671,
1.287971,
0.375189
],
[
-2.559659,
1.335333,
-2.167705
],
[
1.404469,
-0.536913,
-0.259209
],
[
-0.201728,
-1.432606,
1.975379
],
[
-1.350875,
0.855844,
0.464393
],
[
2.600673,
-2.40579,
0.511135
],
[
-1.104406,
2.388071,
-0.643728
],
[
-0.680174,
0.707779,
3.284063
],
[
0.561059,
0.148383,
4.334435
],
[
0.983345,
0.193421,
0.60816
],
[
-2.467699,
-0.784086,
2.890575
],
[
-0.11593,
2.036251,
-0.207725
],
[
1.285258,
0.665037,
-0.186441
],
[
0.061693,
-1.144675,
-0.513672
],
[
-0.873686,
0.620054,
-0.559716
],
[
1.852545,
0.584088,
-1.370429
],
[
-2.170694,
-1.355781,
-1.643572
],
[
-0.470099,
-0.215017,
-1.835965
],
[
2.658376,
1.534191,
-0.403804
],
[
2.093935,
1.508664,
-0.822058
],
[
-2.567191,
1.590807,
2.073025
],
[
0.100508,
0.804213,
-1.379781
],
[
-3.662648,
-0.604327,
-3.367239
],
[
0.022563,
0.168531,
0.628065
],
[
-1.337329,
-1.667914,
2.058658
],
[
2.608825,
-0.460192,
-1.192058
],
[
2.418428,
0.299206,
-0.75793
],
[
-0.985051,
-2.214197,
0.435133
],
[
-2.617021,
-1.615585,
-2.511484
],
[
-0.978669,
-2.308843,
0.049918
],
[
2.276579,
-1.070956,
-0.688234
],
[
-0.280372,
-2.903869,
-1.363625
],
[
0.507903,
-1.259882,
-1.092736
],
[
0.93645,
-1.60001,
0.677429
],
[
2.855812,
-0.532458,
-0.537585
],
[
-0.170569,
0.623229,
0.692198
],
[
-2.164673,
0.00584,
3.243749
],
[
-1.052325,
0.093719,
0.621778
],
[
-3.323599,
-0.676548,
-2.63467
],
[
1.848496,
2.078977,
-0.578213
],
[
1.041816,
0.186357,
-2.366733
]
] |
[] | null | null | null | null | null | null | 6.417386
| 2.966998
| null |
CO_1284236341514182526987957
|
12842363415141825269879577986897702631787285574173096065066141656008686678918368918200921068972695720217764947942867577047283401887718860403757311744981092
|
701524476729348777764648625184499124138130497428065280572339736669444518787529800761307972551255182885189194651411364316404408712753007014547989562229113
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.94206,
3.13887,
9.35016
],
[
0.65118,
7.75957,
0.80769
],
[
4.20697,
4.35658,
2.79172
],
[
5.13661,
5.943,
0.09068
],
[
-0.12631,
-0.15961,
9.35314
],
[
-0.02233,
8.72455,
5.85192
],
[
8.63915,
5.1787,
9.04565
],
[
1.22185,
4.10058,
3.6446
],
[
2.67288,
7.79361,
5.52887
],
[
8.13546,
3.1711,
6.84844
],
[
2.57552,
0.19995,
0.97876
],
[
7.34356,
0.97117,
1.32833
],
[
0.00135,
2.07268,
1.71013
],
[
6.23974,
7.48897,
9.12181
],
[
0.06652,
6.88867,
3.75732
],
[
5.56026,
3.71765,
5.51813
],
[
0.68069,
1.8888,
5.85851
],
[
3.56038,
0.93712,
5.67599
],
[
4.27541,
5.90719,
7.43537
],
[
4.62625,
1.31946,
2.55311
],
[
3.53892,
6.6667,
6.31951
],
[
9.57754,
2.60064,
6.46363
],
[
-0.10952,
7.58638,
2.26512
],
[
6.24288,
0.87697,
2.52872
],
[
7.57111,
6.57841,
9.05616
],
[
6.00392,
4.52736,
-0.39338
],
[
3.83173,
0.77141,
3.85073
],
[
5.40659,
4.30685,
3.84689
],
[
3.55592,
9.14691,
5.45892
],
[
4.67379,
5.36314,
1.50771
],
[
0.96348,
2.65347,
4.47546
],
[
9.11621,
7.53022,
4.5622
],
[
9.85118,
8.96092,
-0.3343
],
[
7.27775,
2.37499,
0.49326
],
[
2.77434,
4.47344,
3.69209
],
[
0.73981,
3.58208,
2.1991
],
[
0.32806,
5.34518,
4.32427
],
[
8.76508,
1.09667,
2.11759
],
[
2.1198,
8.31978,
0.95617
],
[
1.57692,
1.18711,
1.76341
],
[
7.02137,
9.4214,
-0.08577
],
[
3.70438,
5.6804,
8.91261
],
[
5.04974,
4.71382,
6.65965
],
[
9.48654,
-0.28239,
7.35934
],
[
4.02822,
0.4727,
1.33538
],
[
0.37807,
6.35803,
0.07432
],
[
4.46287,
2.92559,
2.06042
],
[
8.67206,
4.61031,
0.26618
],
[
4.67404,
2.35618,
5.8286
],
[
1.30448,
8.12833,
6.50116
],
[
0.07703,
0.44613,
5.5797
],
[
8.37187,
4.67977,
7.55021
],
[
1.55328,
0.02089,
9.34862
],
[
2.15718,
1.56459,
6.46023
],
[
9.72059,
1.75018,
-0.30763
],
[
7.31818,
3.43002,
5.34148
],
[
1.91179,
7.39357,
4.09633
],
[
5.59729,
7.06547,
7.76975
],
[
5.70257,
7.34799,
0.46325
],
[
7.16634,
2.39827,
7.96081
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1532"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5846363509154696808256599
|
5846363509154696808256599109425168850192109452840538639782058704638061391858373963522971069506334419902176874045203689789587875242781830156796715538004696
| 2025-04-16T22:03:29
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.040522
|
[
[
0.715176,
-1.800028,
0.835457
],
[
-0.668522,
0.222061,
1.435928
],
[
0.699674,
0.086728,
0.047616
],
[
-3.829959,
1.45058,
-3.398124
],
[
1.630587,
1.740645,
-2.302467
],
[
1.880611,
2.557386,
0.463797
],
[
-0.895049,
1.718325,
-0.710332
],
[
3.060058,
3.110854,
-0.534722
],
[
2.710636,
-0.321498,
0.816086
],
[
5.588336,
-2.12164,
2.817102
],
[
0.9711,
3.35568,
3.58593
],
[
-3.371171,
0.703798,
2.274515
],
[
-1.971826,
-0.484096,
-1.932513
],
[
0.028299,
-3.731716,
-2.531837
],
[
-1.158275,
2.932043,
-0.334475
],
[
1.507958,
1.48314,
4.992392
],
[
-3.989427,
-0.644795,
4.551803
],
[
7.882873,
-0.223423,
-0.045075
],
[
-1.133669,
1.096383,
1.947472
],
[
3.444384,
-1.304662,
-2.704632
],
[
-0.853524,
1.590814,
-1.315817
],
[
-0.605855,
-1.130204,
-2.05733
],
[
-0.248294,
-1.920334,
3.056816
],
[
0.732971,
0.258723,
-1.949755
],
[
-1.978808,
0.009654,
0.172464
],
[
2.86984,
-1.486968,
0.940644
],
[
-2.082986,
0.662502,
2.0431
],
[
0.163541,
0.042673,
-1.308743
],
[
-0.687177,
-2.058511,
1.25362
],
[
2.061495,
-0.226198,
0.707449
],
[
-0.321094,
-3.59759,
-1.74482
],
[
0.3822,
-5.50661,
-4.828944
],
[
0.013525,
-1.643907,
1.78212
],
[
0.426391,
0.962632,
-1.045035
],
[
-2.932631,
-2.436258,
0.105285
],
[
-0.04421,
0.849461,
3.651974
],
[
0.369939,
2.474004,
-1.933744
],
[
1.65741,
1.06158,
-1.201066
],
[
0.658788,
-1.605609,
0.51786
],
[
2.971917,
-0.846933,
-0.23599
],
[
0.169541,
2.781752,
1.269787
],
[
0.703779,
0.704467,
0.189561
],
[
0.337557,
-2.629289,
-0.931099
],
[
-3.138932,
0.583379,
2.106701
],
[
-1.800452,
-2.837863,
-1.675652
],
[
0.741579,
-3.19644,
-1.249944
],
[
-1.131155,
3.821148,
-0.784369
],
[
-2.242998,
-0.454239,
-2.063381
],
[
0.065879,
-0.770532,
-1.775179
],
[
1.806103,
-0.909933,
-0.09429
],
[
-0.4337,
4.155305,
-1.308414
],
[
-0.312851,
0.029758,
3.250379
],
[
-0.974318,
1.416658,
-1.797193
],
[
-3.705161,
1.196827,
0.534794
],
[
0.17376,
-0.132875,
2.451839
],
[
-5.017489,
1.096684,
-4.45372
],
[
-1.20109,
-1.057141,
-0.426868
],
[
-0.479071,
-0.300615,
0.934548
],
[
1.289198,
-0.135992,
-0.006029
],
[
-0.523927,
1.380587,
-0.041207
]
] |
[] | null | null | null | null | null | null | 7.886167
| 3.235341
| null |
CO_1165003883741635243530425
|
11650038837416352435304254822254202114469635885883313068847887492027719977794615187501525398579059298459865941806402228289003304935028779076430573067009680
|
1163685445393850768552450443679516333742362694570936492333549996432087143773550812083022355147090168773266545749676907463876580559828387865116704314682825
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.58965,
3.30491,
0.05308
],
[
0.99015,
7.58208,
0.98852
],
[
4.19697,
3.91221,
2.75193
],
[
5.37036,
5.45001,
0.51855
],
[
0.21877,
-0.53827,
9.64272
],
[
0.20705,
8.93456,
6.15795
],
[
9.34727,
5.36967,
-0.39613
],
[
1.16502,
3.87281,
3.59739
],
[
3.00457,
8.27805,
6.07459
],
[
8.18382,
3.20565,
7.20379
],
[
2.79939,
9.37382,
0.64947
],
[
7.73877,
0.61741,
1.81429
],
[
0.45896,
1.47019,
1.99956
],
[
7.05523,
7.64143,
-0.02788
],
[
1.02859,
6.90945,
4.15934
],
[
5.56026,
3.71765,
5.51813
],
[
0.67741,
1.98532,
5.8465
],
[
3.64227,
1.35594,
5.89691
],
[
4.991,
6.09739,
7.565
],
[
4.92989,
1.04966,
3.03388
],
[
3.77368,
7.12218,
7.07601
],
[
-0.21901,
2.597,
7.23839
],
[
0.78886,
7.77907,
2.59523
],
[
6.52666,
0.55985,
3.126
],
[
8.37103,
6.62403,
0.0061
],
[
6.19047,
4.17829,
0.03113
],
[
4.37041,
1.21728,
4.43632
],
[
5.32872,
4.079,
4.00093
],
[
4.09882,
-0.13438,
6.33729
],
[
4.08826,
4.93681,
1.44225
],
[
0.76612,
3.46394,
5.12802
],
[
-0.01738,
7.58661,
5.5039
],
[
0.08464,
8.50607,
-0.03413
],
[
7.30183,
1.96511,
1.01224
],
[
2.86777,
4.44087,
3.53896
],
[
0.98213,
3.02251,
2.11383
],
[
0.52144,
5.33869,
4.06823
],
[
9.14198,
0.86786,
2.58451
],
[
2.57115,
7.8262,
0.70482
],
[
1.53256,
0.34153,
2.23192
],
[
7.5882,
9.03765,
0.38239
],
[
4.35245,
5.19128,
8.83155
],
[
5.52227,
5.32341,
6.26253
],
[
-0.3276,
9.0333,
7.60427
],
[
4.22568,
0.16236,
1.90479
],
[
0.68021,
6.10494,
0.58991
],
[
4.67664,
2.4104,
2.24991
],
[
8.98498,
4.14027,
0.67529
],
[
4.53495,
2.75902,
6.45918
],
[
1.74513,
9.08606,
6.63457
],
[
0.11769,
0.33399,
5.62416
],
[
8.76996,
4.64111,
7.77713
],
[
1.92967,
-0.50553,
9.70681
],
[
2.21493,
1.69285,
6.10625
],
[
0.04541,
1.42663,
0.30315
],
[
7.23998,
3.15397,
6.02092
],
[
2.54435,
7.50627,
4.67017
],
[
6.18397,
7.06795,
8.27089
],
[
5.86898,
6.95315,
0.9601
],
[
7.62238,
2.2314,
8.46341
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9439"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5849254998426418421331359
|
5849254998426418421331359704978544166977695206695777829218443877183062826427784137770982570087852153725642680179548503993435483082640848297803014742870285
| 2025-04-16T18:03:12
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.433875
|
[
[
0.225611,
3.025148,
1.069373
],
[
4.56479,
2.235777,
-3.360892
],
[
-2.200249,
-0.750861,
-2.293699
],
[
-0.304123,
-1.765263,
2.931766
],
[
0.636109,
-0.057676,
1.438803
],
[
-0.709686,
0.607494,
3.850086
],
[
0.884861,
3.252472,
-1.744242
],
[
-1.480088,
1.22886,
2.778434
],
[
-2.036564,
-1.172976,
0.320002
],
[
-0.613308,
0.871525,
-2.211498
],
[
-1.576527,
-1.282441,
-0.780532
],
[
0.378732,
1.726521,
-1.164984
],
[
-2.328261,
3.444927,
-0.115189
],
[
-1.034512,
-1.983541,
1.374607
],
[
-4.476726,
-1.080295,
-1.680181
],
[
-3.401886,
4.134032,
1.400447
],
[
2.886465,
0.980349,
-0.425634
],
[
-2.765042,
1.670863,
3.160076
],
[
2.371569,
1.8945,
1.013219
],
[
-0.21942,
0.376679,
-0.496346
],
[
1.258833,
-1.909345,
-0.711208
],
[
-0.753954,
0.954735,
0.818644
],
[
-0.075151,
-1.115919,
5.149629
],
[
1.995195,
-0.548917,
-0.77008
],
[
2.086392,
-1.806103,
-0.341014
],
[
1.222673,
0.260976,
-0.059899
],
[
-0.161097,
-1.257796,
-1.10595
],
[
0.919768,
-0.331682,
1.985978
],
[
1.643495,
3.63631,
-1.533532
],
[
0.906175,
-0.310306,
-0.244031
],
[
1.118366,
-1.217227,
1.202685
],
[
2.292824,
-1.16776,
-2.418832
],
[
0.096939,
0.752556,
-1.223794
],
[
-1.273181,
-0.943742,
-0.499074
],
[
2.226869,
-0.241749,
-1.304955
],
[
-1.356171,
-3.182756,
-4.208982
],
[
0.331021,
1.130552,
0.305579
],
[
1.383348,
-0.636427,
0.401196
],
[
-0.482909,
2.9153,
2.197941
],
[
2.802362,
-3.741439,
-0.638043
],
[
-0.262552,
1.180555,
1.277612
],
[
-1.53735,
-1.064426,
0.290667
],
[
-0.273528,
-2.593702,
-3.247418
],
[
1.116287,
0.392034,
-0.226633
],
[
-0.178045,
-2.376947,
-0.498935
],
[
-1.966889,
0.073179,
-0.251059
],
[
-0.131541,
3.489966,
0.278373
],
[
-2.05327,
-3.449718,
0.193648
],
[
-1.148857,
-1.483302,
-0.050736
],
[
-2.011608,
0.490693,
-3.034324
],
[
0.498033,
0.608571,
-0.861617
],
[
0.762065,
0.888414,
0.321737
],
[
-3.427842,
-1.024285,
-0.303918
],
[
1.849728,
-1.628617,
-0.525905
],
[
0.956262,
0.376871,
-1.010429
],
[
5.084655,
-1.622945,
1.661329
],
[
0.415988,
1.48939,
1.684819
],
[
-0.563401,
0.291303,
-0.78071
],
[
-0.078668,
-0.973064,
-0.377588
],
[
-2.071983,
-1.639915,
3.373668
]
] |
[] | null | null | null | null | null | null | 6.093571
| 2.827069
| null |
CO_3998935320793875580952764
|
3998935320793875580952764620070920002797611118803534016983849787420068883684059936664011103726527991789737014795133138247546212263757762999055198101431333
|
8658454954567569858940540664603920225672427072753705549626360423192899053287204247955434476498101394857969204325125825991028372654331255407550058139149919
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.62045,
2.73698,
9.44321
],
[
0.61745,
7.25288,
0.77372
],
[
4.12248,
4.22513,
2.84416
],
[
5.02602,
5.81429,
0.15275
],
[
0.10504,
9.16751,
8.73214
],
[
0.15153,
8.80843,
5.81269
],
[
8.5903,
4.81216,
9.24992
],
[
1.09556,
4.01746,
3.40163
],
[
2.88437,
8.20296,
5.67523
],
[
8.08837,
3.15799,
6.81716
],
[
2.5564,
9.47268,
0.67427
],
[
7.35397,
0.76845,
1.59053
],
[
0.28584,
1.42982,
1.86168
],
[
6.91439,
7.88672,
-0.59043
],
[
0.95188,
7.14996,
3.7061
],
[
5.56026,
3.71765,
5.51813
],
[
0.20752,
1.96351,
5.49297
],
[
3.53181,
1.41698,
5.58818
],
[
4.55508,
6.21143,
7.40903
],
[
4.68087,
1.29952,
2.68524
],
[
3.60092,
7.23607,
6.65707
],
[
9.18966,
2.07476,
6.33905
],
[
0.44681,
7.94205,
2.17534
],
[
6.21661,
0.85894,
2.80593
],
[
8.10541,
6.8116,
-0.56931
],
[
5.61001,
4.25214,
-0.29924
],
[
4.02217,
1.39532,
4.12404
],
[
5.19601,
4.35482,
4.00509
],
[
3.58318,
-0.14104,
6.22561
],
[
4.13223,
5.37251,
1.61736
],
[
-0.03715,
3.297,
4.48202
],
[
9.70013,
7.47406,
4.5688
],
[
0.06013,
8.37939,
-0.2847
],
[
7.16073,
2.11651,
0.60487
],
[
2.65227,
4.22214,
3.78733
],
[
0.85066,
3.05574,
2.23758
],
[
0.57911,
5.57789,
3.3151
],
[
8.7945,
1.15001,
2.2496
],
[
2.33281,
7.67072,
0.41173
],
[
1.58785,
0.72948,
2.3489
],
[
7.35063,
9.31004,
-0.02671
],
[
3.84519,
5.80502,
8.77966
],
[
5.41225,
5.0384,
6.79756
],
[
9.29994,
8.98004,
6.91085
],
[
4.04538,
0.29346,
1.64822
],
[
0.52786,
5.70799,
0.3083
],
[
4.34354,
2.71234,
2.05524
],
[
8.19269,
4.38909,
0.23466
],
[
4.62211,
2.57752,
6.17731
],
[
1.5882,
8.4445,
6.67781
],
[
0.04473,
0.30816,
5.36472
],
[
8.71964,
4.36806,
7.66272
],
[
1.98848,
-0.2014,
9.61688
],
[
1.8823,
2.12738,
5.84969
],
[
9.84184,
1.0469,
-0.05456
],
[
7.08797,
3.62892,
5.45489
],
[
2.47235,
7.44636,
4.16488
],
[
5.7851,
7.2837,
7.91952
],
[
5.89988,
7.17585,
0.5792
],
[
7.03502,
2.52952,
7.81108
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2430"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5852118132387736110397366
|
5852118132387736110397366646408192542409680376842148205077180385594209429663419665204577166419310415481162816045783986499959452029770959922133598308444776
| 2025-04-16T20:03:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.549996
|
[
[
-2.980152,
2.666205,
1.027755
],
[
2.367593,
-1.31004,
3.194116
],
[
-0.296112,
2.048597,
-0.468653
],
[
-0.795519,
-3.910503,
1.675701
],
[
0.835691,
2.614343,
-0.609449
],
[
-1.792633,
3.006105,
4.063485
],
[
-3.503844,
-1.14218,
-1.73183
],
[
1.819931,
-0.915733,
0.368467
],
[
0.024909,
-6.09353,
0.766761
],
[
-2.396355,
-5.048036,
-3.115985
],
[
-0.019918,
1.895507,
1.603088
],
[
-2.465547,
-4.155434,
1.704456
],
[
2.607129,
-0.529541,
-1.689641
],
[
-0.756398,
0.398367,
2.362992
],
[
3.2654,
3.859216,
1.24971
],
[
2.048165,
1.462367,
0.893203
],
[
2.44708,
-0.490204,
-3.849167
],
[
-2.832791,
0.518358,
-2.161977
],
[
1.03829,
-1.1318,
-2.257529
],
[
0.451771,
-0.596133,
-2.747069
],
[
-0.563946,
1.74107,
-1.973129
],
[
-3.473957,
1.270777,
3.109993
],
[
-0.765002,
1.26614,
-2.726027
],
[
0.053639,
1.702189,
-0.589518
],
[
3.401002,
-1.911003,
-0.136249
],
[
2.832876,
-1.468476,
-0.571612
],
[
-0.787615,
0.507328,
4.85809
],
[
-0.139753,
-0.844315,
1.166546
],
[
1.419538,
2.059592,
-0.147513
],
[
-0.818627,
-1.215628,
2.851543
],
[
0.718304,
1.555038,
-0.318679
],
[
-1.564048,
-3.585262,
-0.772678
],
[
-3.471921,
0.15293,
-0.75106
],
[
0.623912,
2.572504,
0.146541
],
[
0.850398,
-1.567919,
-0.645859
],
[
-0.832768,
1.952023,
-0.246932
],
[
-0.756765,
-7.725821,
-0.140992
],
[
-3.689344,
-1.599055,
-0.831284
],
[
0.716768,
0.898447,
0.217455
],
[
1.995662,
-2.879876,
-0.466321
],
[
0.737137,
2.085093,
0.422828
],
[
-1.607312,
-0.24794,
-0.258497
],
[
-0.201046,
2.47613,
0.204621
],
[
0.764395,
0.087138,
-2.583715
],
[
-0.359638,
-1.071012,
-0.364646
],
[
-1.076927,
-0.257667,
-0.814308
],
[
-0.491041,
1.461248,
-0.163776
],
[
0.418525,
-0.162551,
0.290805
],
[
0.774757,
-1.217366,
-0.644966
],
[
0.226683,
0.787902,
0.111905
],
[
0.299155,
2.756314,
1.040872
],
[
1.7942,
3.923886,
3.034201
],
[
2.261998,
1.225237,
-1.707229
],
[
2.251222,
-2.273554,
-0.280928
],
[
-0.026423,
-2.145222,
-0.350101
],
[
-0.517981,
0.272694,
0.585163
],
[
-2.711495,
1.249228,
2.614211
],
[
0.141561,
0.61734,
-0.693709
],
[
1.952071,
2.634494,
-0.086685
],
[
0.533532,
1.795294,
-2.667211
]
] |
[] | null | null | null | null | null | null | 7.764076
| 3.098086
| null |
CO_1164981837488581170395288
|
11649818374885811703952884503209271987320610884668092718142855093803025703682489864291641688958843336109895581977739454025988189056285517709135281820533218
|
7563633296367239425840056510675889675265193503709988228268475214280888840704303375461291005864925341924714618842520732279485796437513066179356838338413943
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.38768,
2.85365,
-0.37338
],
[
0.5834,
7.5828,
1.08125
],
[
4.24473,
3.90294,
2.81295
],
[
5.13828,
5.26685,
0.08627
],
[
-0.29889,
9.23392,
9.08497
],
[
0.23586,
8.66336,
6.07119
],
[
9.31081,
5.28751,
-0.37014
],
[
1.0565,
4.01639,
3.51412
],
[
2.98829,
8.19412,
5.60845
],
[
8.38219,
3.08253,
7.10504
],
[
2.39113,
9.61743,
0.7628
],
[
7.6119,
0.62384,
1.59018
],
[
0.14516,
1.8777,
1.91848
],
[
6.9197,
7.38215,
-0.34567
],
[
0.80563,
7.08941,
3.90073
],
[
5.56026,
3.71765,
5.51813
],
[
0.5679,
1.72232,
5.75323
],
[
3.72312,
1.16051,
5.58486
],
[
4.52115,
6.00542,
7.58598
],
[
4.89121,
0.86525,
2.7828
],
[
3.65032,
6.88326,
6.59583
],
[
-0.24678,
2.39644,
6.84331
],
[
0.11775,
7.74482,
2.66064
],
[
6.42648,
0.23957,
2.81251
],
[
8.20986,
6.52524,
-0.64037
],
[
5.82792,
3.83536,
-0.38514
],
[
3.82118,
0.57516,
3.90157
],
[
5.31019,
4.44955,
4.02327
],
[
3.9033,
-0.27618,
6.34513
],
[
4.23176,
4.7579,
1.34536
],
[
0.35962,
2.75405,
4.43274
],
[
-0.14324,
7.52736,
5.12322
],
[
9.8711,
8.62742,
-0.06056
],
[
6.96487,
1.37332,
0.31689
],
[
2.72729,
4.20641,
3.55478
],
[
0.72447,
3.36399,
2.05749
],
[
0.69118,
5.62551,
3.65147
],
[
8.92982,
1.30354,
2.43892
],
[
2.16485,
8.00507,
1.09177
],
[
1.47882,
1.02951,
2.21088
],
[
7.32967,
8.74376,
0.40524
],
[
3.82461,
5.40336,
8.8943
],
[
5.09054,
4.57801,
6.81329
],
[
9.28197,
8.75792,
7.21863
],
[
4.00288,
0.37232,
1.45054
],
[
0.62858,
5.98182,
0.70316
],
[
4.98387,
2.45158,
2.58119
],
[
8.40338,
4.0332,
0.30508
],
[
4.68684,
2.39197,
5.85724
],
[
1.70195,
8.35038,
6.59552
],
[
0.19757,
0.08508,
5.48495
],
[
9.08988,
4.10038,
7.98646
],
[
1.29696,
9.18692,
9.23571
],
[
2.18596,
1.92714,
5.97282
],
[
9.73386,
1.51409,
-0.05201
],
[
7.27456,
3.39637,
5.85485
],
[
2.6238,
7.48398,
4.05936
],
[
5.72053,
6.93561,
8.18856
],
[
6.07262,
6.36095,
0.7065
],
[
7.61151,
1.87442,
8.13621
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2778"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5850759871500766444618438
|
5850759871500766444618438477525671360402840208817528727147271503404761174897632499282229541208927576235841036443239179768449881699317107472556669128271161
| 2025-04-16T20:34:36
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.719198
|
[
[
-4.478608,
-2.813009,
3.545935
],
[
-5.600217,
-1.198321,
-0.444026
],
[
-1.017633,
5.42435,
2.438268
],
[
2.43658,
-2.526018,
6.353984
],
[
-2.172874,
1.253224,
0.494044
],
[
-3.245223,
5.547071,
-0.035298
],
[
0.716988,
2.476631,
0.20691
],
[
1.03885,
1.87936,
2.868781
],
[
-1.929686,
-1.092111,
0.545423
],
[
-2.652864,
3.611587,
-1.246264
],
[
6.433682,
-2.030317,
-1.585439
],
[
1.309581,
2.151753,
1.169478
],
[
0.342149,
-1.65016,
-1.299681
],
[
-1.292958,
-3.911916,
0.632636
],
[
1.69242,
0.701673,
-1.495184
],
[
0.451512,
3.833643,
0.716417
],
[
-1.438869,
-0.77234,
-4.592289
],
[
-0.524182,
-1.979818,
-2.131924
],
[
-0.232256,
3.338747,
1.844968
],
[
-3.559613,
-1.998635,
0.781701
],
[
0.377138,
0.40738,
1.464962
],
[
-0.730678,
-0.01597,
2.374259
],
[
-1.17878,
-1.459932,
3.165789
],
[
2.196862,
-0.498905,
0.783029
],
[
1.114662,
-0.329164,
-0.173074
],
[
0.773502,
0.887382,
0.208567
],
[
1.653692,
-0.69689,
-1.711925
],
[
-0.062013,
-0.17102,
-0.102184
],
[
0.651696,
2.894702,
0.568544
],
[
0.085412,
-2.882006,
-1.835203
],
[
1.821345,
0.021026,
0.87095
],
[
-0.006934,
-3.364049,
-2.840738
],
[
0.131993,
-0.398639,
-0.844585
],
[
1.068195,
-1.480829,
-1.45879
],
[
-0.137249,
-1.982659,
-0.973377
],
[
-0.058378,
-1.293302,
-3.579819
],
[
-0.080852,
-0.567208,
-0.077006
],
[
-2.649992,
1.54523,
-0.289692
],
[
5.160122,
2.309674,
-0.651447
],
[
-4.94031,
3.240405,
2.124569
],
[
0.427975,
0.908831,
-0.810882
],
[
-2.979354,
1.826312,
-3.704214
],
[
0.401984,
-4.827203,
-3.099825
],
[
1.892621,
-0.523377,
1.513076
],
[
-1.393717,
-0.557913,
0.439027
],
[
-1.097924,
1.852506,
-1.475309
],
[
0.371857,
-0.590935,
-0.923999
],
[
0.770187,
0.004676,
0.502164
],
[
1.440362,
-0.088206,
0.385019
],
[
3.532399,
-0.885492,
1.229561
],
[
2.154921,
0.285033,
1.843087
],
[
1.613897,
-1.076204,
1.114518
],
[
-0.760746,
-1.076993,
-1.29472
],
[
-2.224279,
-0.807821,
0.565032
],
[
0.536326,
-0.35828,
2.511208
],
[
4.888403,
-2.636261,
1.005622
],
[
-2.323347,
0.423761,
-0.793072
],
[
-0.970792,
0.710735,
1.118532
],
[
1.913164,
1.774719,
-3.702778
],
[
0.344999,
-0.771636,
-2.22667
]
] |
[] | null | null | null | null | null | null | 7.258843
| 3.223558
| null |
CO_1474189477760670720214642
|
1474189477760670720214642180971635683627510643605026169435939025779417582023065547400245000013377643754995433958977942837018801273710962810244583288336646
|
9490602197443454984591121675324257869792598741838950068789634214919807921358520305727767055790920424393770384927204933407906494677383031776522221941591747
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.8054,
4.10358,
-0.39994
],
[
1.58594,
7.6928,
0.31437
],
[
4.32852,
4.40767,
2.53197
],
[
5.32122,
6.16485,
0.05438
],
[
0.74644,
-0.19679,
8.78222
],
[
0.49077,
9.08023,
5.43505
],
[
9.01334,
5.51252,
8.78699
],
[
1.15312,
4.24005,
3.15182
],
[
3.29656,
8.17083,
5.06618
],
[
8.42136,
3.30095,
6.8213
],
[
2.95758,
0.27962,
0.74102
],
[
7.76147,
1.21734,
1.1654
],
[
0.61396,
1.82068,
1.34591
],
[
6.68126,
7.73701,
9.16588
],
[
0.92928,
7.29041,
3.32302
],
[
5.56026,
3.71765,
5.51813
],
[
0.95903,
2.27328,
5.66912
],
[
3.96034,
1.44432,
5.3215
],
[
4.77632,
6.26415,
7.18271
],
[
5.1386,
1.7772,
2.23354
],
[
3.89251,
6.94336,
5.95213
],
[
-0.18521,
2.83537,
6.63802
],
[
0.96361,
8.01418,
1.77511
],
[
6.62663,
1.29727,
2.39974
],
[
8.08065,
6.89036,
9.07347
],
[
6.29398,
4.78741,
-0.34479
],
[
4.13325,
1.80846,
3.73182
],
[
5.13476,
4.26595,
4.0262
],
[
4.20622,
-0.28637,
5.28936
],
[
4.62829,
5.92573,
1.73166
],
[
0.61176,
3.40503,
4.46947
],
[
-0.09604,
8.0809,
4.4132
],
[
0.41338,
8.30036,
9.24929
],
[
7.62401,
2.89422,
0.82692
],
[
2.75283,
4.69405,
3.08337
],
[
0.52862,
3.24305,
2.11802
],
[
0.45705,
5.74979,
3.21576
],
[
9.42513,
0.74544,
1.5173
],
[
2.93567,
8.37062,
0.42283
],
[
2.11357,
1.02979,
1.75981
],
[
7.20785,
0.02282,
0.23377
],
[
4.14785,
5.65196,
8.64972
],
[
5.52142,
5.07698,
6.62109
],
[
-0.23587,
-0.34807,
7.37987
],
[
4.55076,
0.76242,
1.07294
],
[
1.08868,
6.17204,
-0.18436
],
[
4.74436,
3.21356,
1.6143
],
[
8.93045,
5.09476,
0.0688
],
[
4.89513,
2.40254,
6.19284
],
[
1.94866,
8.82292,
5.8468
],
[
0.2884,
0.79209,
5.09745
],
[
8.56551,
4.99432,
7.26857
],
[
2.35246,
0.21802,
9.10546
],
[
2.59491,
2.18376,
5.84906
],
[
0.05401,
1.19995,
9.48547
],
[
7.12939,
3.65317,
5.65544
],
[
2.61622,
7.37997,
3.82183
],
[
5.97857,
7.35053,
7.68117
],
[
6.11527,
7.46902,
0.62286
],
[
7.82418,
2.69467,
8.22831
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9829"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5852141459239437730190151
|
5852141459239437730190151313472476340761509223363831600568113958858343768234392609032604742580717331575109745795772491031847877302089873736612755996172276
| 2025-04-16T20:57:06
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.577991
|
[
[
5.479728,
-2.155248,
-2.176148
],
[
3.872517,
-4.965472,
2.417267
],
[
1.853335,
0.538709,
-0.464828
],
[
-0.566152,
0.460829,
-1.453143
],
[
1.285527,
-1.401553,
0.93333
],
[
0.740553,
-0.351641,
1.271916
],
[
-0.179918,
0.57804,
0.413962
],
[
-4.080561,
-1.81687,
1.23849
],
[
2.344023,
-0.143268,
0.984269
],
[
4.300041,
0.158061,
0.120037
],
[
0.413668,
-1.897361,
-2.20679
],
[
2.439582,
-2.518776,
-2.578826
],
[
-0.107553,
0.393905,
-4.160401
],
[
1.98664,
4.619545,
-0.917211
],
[
-0.457745,
-2.555063,
4.38065
],
[
0.083419,
-2.830621,
-0.604422
],
[
-0.536566,
-3.878214,
4.870937
],
[
-1.261054,
2.207019,
0.906984
],
[
-0.280748,
-1.44998,
-1.684372
],
[
-2.973196,
-1.432166,
0.030073
],
[
-2.062424,
0.914967,
-1.540116
],
[
0.610099,
0.135198,
-1.560335
],
[
-0.859498,
1.636986,
-2.062534
],
[
0.988372,
0.074602,
-0.427484
],
[
1.38635,
-0.933,
0.17302
],
[
-5.039022,
4.058923,
1.967452
],
[
1.106995,
-0.523221,
-2.361282
],
[
0.591954,
-0.342069,
-1.079002
],
[
0.756016,
-3.407938,
0.582902
],
[
0.376023,
-1.037521,
-0.336289
],
[
-0.251289,
-0.141579,
-0.468159
],
[
1.806139,
-0.013612,
-1.00245
],
[
-4.203137,
6.401765,
-5.533191
],
[
0.628533,
-1.945891,
0.811235
],
[
3.183981,
1.774742,
-0.444913
],
[
-1.673075,
-1.181963,
-0.658578
],
[
0.260867,
2.781413,
-1.071117
],
[
-0.092567,
1.598625,
2.567787
],
[
1.255485,
1.56964,
0.725193
],
[
-4.485793,
1.345392,
2.082009
],
[
-0.161548,
0.786353,
-0.662298
],
[
-0.485359,
0.222608,
-0.170287
],
[
-2.174237,
3.558769,
3.727877
],
[
-0.094813,
0.482457,
-2.485272
],
[
2.035,
0.187567,
0.829049
],
[
-0.333903,
0.669236,
-0.381051
],
[
0.562202,
1.075605,
0.84447
],
[
0.099597,
0.113424,
-0.924454
],
[
-2.59528,
-0.4057,
-1.009143
],
[
-1.592515,
1.535275,
0.518271
],
[
-0.598777,
0.864574,
0.279985
],
[
-0.914078,
-2.956079,
-0.300526
],
[
2.875544,
-2.079755,
0.215748
],
[
-0.46076,
2.263638,
0.405813
],
[
-2.218114,
2.15904,
2.089505
],
[
-0.252205,
0.487797,
-3.037466
],
[
-0.233067,
0.458026,
-0.595802
],
[
1.706765,
-0.253154,
3.110996
],
[
-2.817425,
-2.821727,
2.362794
],
[
-0.963145,
-0.678999,
3.485546
]
] |
[] | null | null | null | null | null | null | 9.448024
| 3.001674
| null |
CO_1069933697719566214810634
|
10699336977195662148106348702628283768775422202960705606941516534328301122004715721444916286625348449164929267442858978443819452934394374170613459813171470
|
1277395389093069112195963879764806682870000303996837979114267985256646799939587099409549407416977823051516608717114989017083801092513552522634413533507704
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.86129,
3.46274,
-0.33026
],
[
0.35886,
7.58854,
0.97174
],
[
3.78251,
4.00476,
2.82245
],
[
4.82935,
5.69439,
0.47938
],
[
-0.36902,
-0.39161,
9.54538
],
[
-0.26727,
8.95553,
6.03758
],
[
8.755,
5.56186,
-0.60622
],
[
0.94955,
4.19643,
3.63939
],
[
2.50049,
8.03184,
5.64504
],
[
7.99577,
3.47702,
7.03913
],
[
2.21216,
9.61135,
0.58047
],
[
6.92687,
0.90179,
1.5151
],
[
0.10767,
1.54652,
2.1351
],
[
6.35526,
7.72349,
-0.55748
],
[
0.29534,
7.22894,
3.87873
],
[
5.56026,
3.71765,
5.51813
],
[
0.59738,
2.26213,
5.86385
],
[
3.74569,
1.21763,
5.57523
],
[
4.41312,
6.07448,
7.42124
],
[
4.41822,
1.32879,
2.51026
],
[
3.43914,
6.86251,
6.4144
],
[
9.3907,
2.52108,
6.84439
],
[
-0.10465,
7.73727,
2.50424
],
[
5.96602,
1.01589,
2.82744
],
[
7.60952,
6.75898,
-0.59988
],
[
5.80654,
4.45505,
0.01336
],
[
3.66961,
1.34653,
3.98888
],
[
4.84114,
4.09037,
4.08828
],
[
3.38712,
-0.27386,
6.00316
],
[
3.91327,
5.38412,
1.84007
],
[
0.43912,
3.60809,
5.09594
],
[
9.10344,
7.73614,
4.64913
],
[
9.6732,
8.5301,
-0.19536
],
[
6.51721,
2.15148,
0.49944
],
[
2.4015,
3.68287,
3.58269
],
[
0.34856,
3.1013,
2.57966
],
[
0.15002,
5.53803,
3.84331
],
[
8.58694,
0.72484,
1.78827
],
[
1.93902,
7.92384,
0.72765
],
[
1.66207,
0.76808,
2.25593
],
[
6.68639,
9.22285,
0.15645
],
[
3.83464,
5.37942,
8.81367
],
[
5.1694,
4.89753,
6.42846
],
[
8.9652,
8.94819,
7.21169
],
[
3.81236,
0.23514,
1.37382
],
[
0.11186,
6.00997,
0.59352
],
[
4.01554,
2.73392,
1.78696
],
[
8.24037,
4.22708,
0.233
],
[
5.1419,
2.13388,
6.04221
],
[
1.17505,
8.17795,
6.51395
],
[
0.08938,
0.55471,
5.68226
],
[
8.62094,
4.98226,
7.68416
],
[
1.26016,
-0.26826,
9.55335
],
[
2.20331,
1.77829,
6.0214
],
[
-0.02038,
1.55951,
0.37516
],
[
7.1807,
3.66953,
5.70217
],
[
1.90504,
7.41693,
4.24454
],
[
5.34612,
7.35222,
7.77178
],
[
5.53765,
7.18419,
0.66379
],
[
6.84134,
2.78269,
7.91607
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4018"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5840433398917606769212059
|
5840433398917606769212059276660288832984847728543871290110220946271793802767030332928971751546655031178357525857443551443087083440995052987711172128582897
| 2025-04-16T21:51:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.143694
|
[
[
-1.645972,
2.681117,
-6.963554
],
[
2.552355,
-2.176079,
-2.007654
],
[
-1.151554,
2.347713,
2.221907
],
[
-1.019885,
5.463986,
-1.328827
],
[
3.516282,
4.540275,
1.485967
],
[
1.39711,
1.808194,
3.603708
],
[
2.70955,
-3.828714,
-2.492453
],
[
-0.042015,
-1.131879,
-3.056931
],
[
2.235119,
3.889109,
6.755208
],
[
-1.824952,
-0.816331,
0.067282
],
[
-1.325403,
-3.043629,
-1.709949
],
[
-3.673354,
-1.744811,
0.497436
],
[
2.005272,
0.164597,
-1.714744
],
[
-4.734085,
-4.942731,
0.50902
],
[
0.151076,
-1.73143,
-0.521537
],
[
5.701504,
2.93406,
-2.729031
],
[
1.291397,
2.230092,
3.835759
],
[
1.623839,
-1.209584,
-0.166521
],
[
-0.728883,
-0.781675,
0.536705
],
[
1.825591,
-3.222165,
-2.16346
],
[
-0.64975,
-0.094034,
-1.507779
],
[
-1.336563,
0.401457,
-2.192634
],
[
-0.052499,
-1.672804,
3.407733
],
[
-3.629832,
0.029439,
3.454387
],
[
-3.659497,
3.131997,
0.204814
],
[
1.604784,
-1.851842,
-0.522754
],
[
-0.898085,
0.54814,
0.84227
],
[
-0.915744,
1.009604,
-1.834251
],
[
-0.341271,
-0.062454,
-1.443054
],
[
-1.495682,
-1.917162,
2.41715
],
[
0.215595,
0.676971,
-0.509511
],
[
-0.398678,
1.140481,
-1.500639
],
[
-1.128659,
0.452902,
-0.37889
],
[
-0.697822,
-2.44136,
1.815824
],
[
1.874257,
-1.299716,
-1.27457
],
[
-0.454501,
1.19302,
3.545965
],
[
-1.089666,
2.639882,
-0.24696
],
[
2.918852,
-0.520044,
1.050008
],
[
-0.157431,
0.941364,
-1.147925
],
[
-0.674891,
0.654094,
-0.593507
],
[
1.367289,
1.382103,
-0.802515
],
[
-0.112816,
-1.072925,
2.211808
],
[
-0.917499,
1.912957,
-0.859019
],
[
-1.438218,
-1.594475,
-2.02526
],
[
1.241091,
2.026736,
1.356162
],
[
0.800413,
2.272233,
1.891535
],
[
0.3705,
-1.064372,
-0.819513
],
[
1.165434,
2.381354,
0.707183
],
[
-2.882297,
-4.446475,
0.864325
],
[
0.034018,
-0.109743,
0.891839
],
[
-0.6923,
-1.784646,
-0.369507
],
[
0.011169,
0.088752,
1.369304
],
[
-2.298216,
0.476165,
2.822002
],
[
-1.090874,
-2.443854,
-1.08851
],
[
0.683526,
-2.606667,
-0.336025
],
[
2.532221,
-0.425598,
1.455433
],
[
-2.416223,
-1.364363,
-5.436518
],
[
3.730542,
1.521494,
0.96361
],
[
1.400935,
0.044338,
-1.12088
],
[
0.63593,
0.405777,
0.082749
]
] |
[] | null | null | null | null | null | null | 8.108869
| 3.221848
| null |
CO_9824038386445119576807185
|
9824038386445119576807185557409861273779346653002530730137281092403297808142209843725141938086085525763644563866963565129010893511285269099420253391877792
|
242362201336524040896410024065831946009309012001939532789683918238206805115329370905033208402131061165015518253070318051598194228915434606113836475711494
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.54414,
3.19333,
9.23052
],
[
1.22555,
7.80453,
0.03055
],
[
4.66555,
4.42337,
2.42669
],
[
5.7048,
5.86022,
-0.20191
],
[
0.61758,
-0.35433,
8.39613
],
[
0.34865,
8.8818,
4.86737
],
[
9.11099,
5.34353,
8.41233
],
[
1.57221,
4.15306,
2.69145
],
[
3.10644,
7.91181,
4.78635
],
[
8.51458,
3.26871,
6.32519
],
[
3.1462,
0.1752,
0.42792
],
[
8.07078,
1.29418,
0.76783
],
[
0.81711,
1.9197,
0.94073
],
[
7.10885,
7.71273,
8.73342
],
[
0.94031,
7.18374,
2.86051
],
[
5.56026,
3.71765,
5.51813
],
[
0.82384,
2.07133,
4.82229
],
[
3.80436,
1.44457,
5.12537
],
[
4.9948,
6.33006,
6.99089
],
[
5.23835,
1.55593,
2.14526
],
[
4.03474,
6.99358,
5.82508
],
[
-0.02621,
2.54013,
6.25164
],
[
0.45949,
7.99561,
1.4288
],
[
6.89547,
1.13469,
1.82464
],
[
8.43141,
6.7171,
8.52851
],
[
6.18975,
4.1434,
9.19183
],
[
4.67715,
1.22799,
3.62394
],
[
5.331,
4.21984,
3.9622
],
[
3.77627,
-0.16621,
5.62351
],
[
5.16019,
5.62496,
1.30416
],
[
0.68335,
3.06781,
3.57247
],
[
-0.16343,
7.54933,
4.07936
],
[
0.22365,
8.28181,
8.88773
],
[
7.61278,
2.76608,
0.38598
],
[
3.05107,
4.72775,
3.02082
],
[
1.51446,
3.40514,
1.03855
],
[
0.76501,
5.52936,
2.72955
],
[
9.46323,
1.50703,
1.39862
],
[
2.77079,
8.27082,
0.34695
],
[
2.04346,
0.89281,
1.42782
],
[
7.78549,
-0.06237,
-0.11528
],
[
4.29222,
5.82695,
8.37394
],
[
5.73746,
4.87954,
6.61311
],
[
0.01748,
-0.14616,
6.9368
],
[
4.61563,
0.43667,
0.94643
],
[
0.67175,
5.73706,
9.09865
],
[
4.7747,
3.0383,
1.66704
],
[
9.22004,
4.60682,
-0.5091
],
[
4.80092,
2.49706,
5.98154
],
[
1.68036,
8.20505,
5.51142
],
[
0.6517,
0.505,
4.52212
],
[
8.95834,
4.79279,
6.79679
],
[
2.45733,
-0.29861,
8.56257
],
[
2.47046,
2.4422,
5.26408
],
[
0.07884,
1.19418,
9.236
],
[
7.18196,
3.30161,
5.21921
],
[
2.5861,
7.43541,
3.439
],
[
5.91775,
7.56228,
7.43999
],
[
6.54625,
7.33936,
0.00605
],
[
7.72777,
2.55866,
7.67433
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1377"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5840133180392364563124420
|
5840133180392364563124420617552580035366005613977732232930993640370568369252205738426091101659057367533581902731612124664845432268891574816305179440598663
| 2025-04-16T17:45:43
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.141235
|
[
[
2.797127,
1.927193,
0.401609
],
[
-2.518831,
1.254844,
-2.119091
],
[
1.726082,
-0.737915,
1.264929
],
[
-1.015305,
-0.862312,
1.766397
],
[
2.752435,
1.561998,
-0.734751
],
[
-0.075806,
1.658775,
1.231259
],
[
1.613438,
0.153149,
2.787476
],
[
1.520133,
2.325521,
-1.247667
],
[
-1.361127,
-2.221975,
1.599192
],
[
-1.672465,
0.046314,
-1.852292
],
[
1.171823,
2.819824,
-1.427401
],
[
-1.527818,
-0.924908,
-2.392361
],
[
3.681648,
1.121481,
-1.270835
],
[
-4.141324,
-0.294866,
-0.359613
],
[
-2.909158,
-1.24853,
0.476026
],
[
0.961553,
0.248033,
-2.150899
],
[
-0.878116,
0.56495,
-0.074643
],
[
-0.298723,
-0.568048,
2.068912
],
[
1.126624,
4.111983,
-0.331405
],
[
0.07011,
-1.99329,
-0.544576
],
[
-1.026634,
-0.787452,
-0.209152
],
[
-1.215431,
1.804308,
1.45758
],
[
0.060711,
-1.342008,
2.450171
],
[
0.211125,
-0.782099,
0.822736
],
[
3.001562,
-2.189991,
-0.888959
],
[
0.241189,
1.18849,
-0.294578
],
[
-0.83565,
1.204497,
-0.727992
],
[
-1.906465,
0.238744,
0.402354
],
[
-0.208641,
1.817635,
0.204522
],
[
0.711453,
-0.180586,
-0.163341
],
[
-0.896483,
0.86533,
-0.661077
],
[
1.891401,
-0.501975,
-0.398165
],
[
2.35219,
-1.18425,
2.906217
],
[
0.095447,
-0.926268,
1.012748
],
[
0.292129,
-0.610903,
-2.288183
],
[
-0.513177,
-0.808323,
1.118706
],
[
1.181867,
2.257913,
0.98205
],
[
-0.365867,
-0.361418,
2.052268
],
[
-0.457521,
-0.941944,
-1.211111
],
[
-3.190902,
0.312895,
0.317429
],
[
0.222045,
2.070329,
1.211283
],
[
0.062753,
-1.414905,
-1.172773
],
[
1.000393,
-1.756754,
0.358778
],
[
0.52256,
-0.926148,
-1.227787
],
[
-1.033548,
0.049035,
-0.118726
],
[
0.476573,
-1.84855,
-0.403538
],
[
-1.335253,
2.716969,
0.088725
],
[
-4.182595,
-0.496612,
0.333234
],
[
0.995133,
0.789085,
0.729214
],
[
-1.012881,
-1.461078,
-3.050964
],
[
-1.264479,
-2.237513,
-0.882537
],
[
-0.805773,
-1.298153,
-3.852526
],
[
-2.154002,
-1.522022,
0.874683
],
[
3.000368,
-0.512738,
-0.056892
],
[
0.927298,
-0.800247,
0.698693
],
[
0.868302,
0.555379,
1.659357
],
[
1.637012,
0.851081,
1.182565
],
[
0.203498,
-0.637422,
1.376266
],
[
-0.030399,
-0.592541,
0.437854
],
[
1.471086,
0.478554,
-2.185548
]
] |
[] | null | null | null | null | null | null | 4.27639
| 2.433139
| null |
CO_8541818061975150777175581
|
8541818061975150777175581317210594801175592456563155534889717169584359885824845978814915128601282534916996488278636822585456126587590240032693343848161696
|
2459493632966009662957459302920833699072064139090284297989361829870150939492451704568255184722419389770395714733695101308183287688779096579945222035763746
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.35484,
3.69807,
-0.35272
],
[
1.01026,
7.99002,
0.65813
],
[
4.14981,
4.3313,
2.76472
],
[
5.20706,
5.98863,
0.18498
],
[
0.176,
-0.16445,
8.98121
],
[
0.15233,
8.7833,
5.70358
],
[
8.82912,
5.289,
8.89198
],
[
1.02028,
3.97807,
3.26118
],
[
2.83789,
8.17341,
5.38109
],
[
8.47716,
3.10986,
6.99173
],
[
3.00586,
0.12393,
0.7901
],
[
7.82571,
1.02338,
1.23718
],
[
0.61289,
1.94887,
1.26388
],
[
6.64175,
7.50054,
9.03854
],
[
0.55052,
7.13419,
3.43492
],
[
5.56026,
3.71765,
5.51813
],
[
0.7345,
1.86914,
5.4334
],
[
3.76361,
1.16749,
4.86982
],
[
4.4478,
6.14434,
7.34423
],
[
5.14583,
1.35899,
2.26281
],
[
3.73065,
7.11958,
6.22751
],
[
9.66139,
2.15188,
6.23546
],
[
0.22285,
8.07264,
2.05773
],
[
6.76204,
1.14399,
2.4331
],
[
7.66342,
6.37721,
8.70623
],
[
5.96359,
4.52243,
-0.16097
],
[
4.52844,
0.59458,
3.56038
],
[
5.47263,
4.34029,
3.91342
],
[
3.7395,
9.38767,
4.97409
],
[
4.26143,
5.51161,
1.56809
],
[
0.36321,
2.84802,
4.19884
],
[
9.42308,
7.64176,
4.30326
],
[
-0.3747,
8.40254,
9.34938
],
[
7.34632,
2.35561,
0.44273
],
[
2.67181,
4.3525,
3.68918
],
[
0.94898,
3.5054,
1.66893
],
[
0.18616,
5.42788,
3.18459
],
[
9.39957,
1.06592,
1.51677
],
[
2.53403,
8.48272,
0.97021
],
[
2.22812,
1.30566,
1.64341
],
[
7.50927,
9.45632,
-0.34185
],
[
3.81017,
5.95747,
8.88544
],
[
4.80272,
4.86052,
6.46224
],
[
9.38673,
-0.43639,
7.20055
],
[
4.64282,
0.40364,
0.99071
],
[
0.56928,
6.66241,
-0.08178
],
[
4.62386,
2.83278,
2.07797
],
[
8.89189,
4.61025,
0.02133
],
[
4.73954,
2.28909,
5.49816
],
[
1.6414,
8.58934,
6.52098
],
[
0.57499,
0.31224,
5.30208
],
[
9.36248,
4.35842,
7.71516
],
[
2.0808,
-0.01336,
9.16814
],
[
2.31751,
1.94703,
5.28342
],
[
-0.21409,
1.36153,
9.54614
],
[
7.20963,
3.40956,
5.70374
],
[
2.00192,
7.40569,
4.05576
],
[
5.67434,
7.34057,
7.64445
],
[
6.15252,
7.31248,
0.37423
],
[
7.28906,
2.58376,
8.08634
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2094"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5837267115253050942057192
|
5837267115253050942057192733187053254347034925850460152899892318019240562893406335967794089296358202555870036430014325124166359568321704878210553688659671
| 2025-04-16T19:57:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.015799
|
[
[
-1.652103,
3.808581,
-0.701445
],
[
1.041513,
-2.512659,
0.379297
],
[
-0.646064,
-1.848642,
0.90654
],
[
-2.032896,
-0.432405,
0.754088
],
[
3.320165,
-1.533521,
2.781496
],
[
0.129198,
-1.583244,
-0.963143
],
[
-0.591293,
-2.274518,
0.684664
],
[
1.997028,
2.952171,
-3.29407
],
[
1.426287,
-2.455129,
2.207103
],
[
-3.75354,
1.555386,
-2.778436
],
[
-6.061968,
-0.753562,
-3.244893
],
[
-1.202968,
-2.42548,
1.818334
],
[
-1.442073,
0.416111,
0.360548
],
[
1.005903,
0.996011,
-3.407712
],
[
-1.132092,
3.152079,
-1.292472
],
[
4.258982,
-3.336467,
3.601069
],
[
-3.940784,
-1.43365,
1.948875
],
[
-0.569163,
1.684618,
3.579878
],
[
-3.933418,
-1.853531,
-2.054052
],
[
2.212701,
-0.760628,
-3.99806
],
[
-0.864622,
-0.790376,
-2.418403
],
[
3.73116,
-2.055237,
-2.162567
],
[
-0.251179,
-0.671366,
0.529818
],
[
-0.453282,
2.228767,
0.00545
],
[
-1.634284,
3.211872,
0.182922
],
[
1.260572,
-2.399208,
-1.094037
],
[
-1.565154,
-1.178505,
1.177701
],
[
-2.232837,
1.210523,
-2.251928
],
[
-1.499551,
0.881192,
0.134559
],
[
-0.110056,
1.846207,
-0.615412
],
[
-0.142948,
-4.283024,
2.606493
],
[
1.309715,
1.401917,
1.912679
],
[
-0.328884,
-0.324165,
-0.193829
],
[
-0.897414,
-0.214105,
1.388995
],
[
-0.835294,
-0.279343,
0.875022
],
[
-0.709667,
-2.785647,
-0.320413
],
[
1.487814,
-1.932603,
-0.758777
],
[
2.014286,
0.286426,
-2.07083
],
[
0.021894,
1.152997,
0.277046
],
[
0.846438,
-0.955035,
0.77991
],
[
1.749676,
0.665062,
-0.210581
],
[
0.315317,
-0.930327,
-0.164491
],
[
-0.695526,
1.385435,
-0.39071
],
[
1.686223,
-1.392541,
-1.612027
],
[
3.656718,
2.140137,
2.323286
],
[
1.250213,
3.85454,
2.068327
],
[
0.216648,
-1.214519,
-0.963163
],
[
1.817515,
0.476306,
-0.172609
],
[
-1.198292,
0.756774,
-2.891283
],
[
-0.156629,
0.061135,
-0.645143
],
[
1.069803,
5.469851,
-1.649977
],
[
-0.138769,
-0.838132,
-1.191507
],
[
-0.055212,
-0.917534,
0.677714
],
[
2.167796,
-1.132459,
0.211625
],
[
-1.842655,
3.290216,
2.296794
],
[
-1.58584,
-0.617543,
4.098164
],
[
-2.157732,
0.69918,
1.023789
],
[
6.545942,
2.982987,
1.95308
],
[
-1.605974,
-1.045067,
3.653621
],
[
1.371398,
0.59063,
-3.705747
]
] |
[] | null | null | null | null | null | null | 7.453998
| 3.126123
| null |
CO_8681953250450345701503398
|
8681953250450345701503398359557108600027460160678881123624003976077546908123486281858098547489139463476521427939049745580862661699235749204435639926647903
|
10875653414750765024951056372324377279232922032349710863711732678833343398670064906987281655258576168566699375527548403192678835892550977648784857397633915
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.58394,
3.31134,
-0.36796
],
[
1.2696,
7.61507,
0.0837
],
[
4.52015,
4.32469,
2.76043
],
[
5.51587,
5.69545,
0.23878
],
[
0.26707,
-0.39238,
8.53429
],
[
-0.03763,
8.7357,
5.39769
],
[
9.11721,
4.89354,
8.91496
],
[
1.2256,
3.96711,
3.13746
],
[
2.91995,
8.03256,
5.40684
],
[
8.384,
3.00213,
6.84211
],
[
3.09431,
0.05212,
0.43993
],
[
7.80697,
0.69917,
1.07307
],
[
0.60779,
1.69704,
1.19761
],
[
6.83146,
7.07085,
9.1546
],
[
1.12529,
6.8799,
3.31311
],
[
5.56026,
3.71765,
5.51813
],
[
0.78095,
1.9997,
5.2555
],
[
4.00482,
1.05586,
5.1255
],
[
4.58427,
6.03426,
7.5605
],
[
5.19201,
1.29735,
2.27708
],
[
3.60343,
7.17607,
6.77504
],
[
9.62998,
2.26926,
6.21952
],
[
1.07178,
7.61591,
1.74363
],
[
6.64271,
0.42084,
2.25535
],
[
8.14311,
6.1082,
8.97284
],
[
6.29085,
4.35965,
-0.07864
],
[
4.60613,
1.10613,
3.68519
],
[
5.43257,
4.44262,
4.14101
],
[
4.00299,
9.2355,
5.06085
],
[
4.80716,
5.41128,
1.68146
],
[
0.46949,
3.45049,
4.40289
],
[
9.76987,
7.4575,
3.80077
],
[
0.04598,
8.01854,
8.98378
],
[
7.32709,
1.87273,
0.14656
],
[
2.90296,
4.21663,
3.05681
],
[
0.92391,
3.31761,
1.66814
],
[
0.46674,
5.45319,
3.18161
],
[
9.21813,
1.09189,
1.82685
],
[
2.82402,
8.1592,
-0.05313
],
[
1.985,
0.90891,
1.42001
],
[
7.42886,
9.1528,
-0.39231
],
[
3.99029,
5.56822,
9.02605
],
[
5.10628,
4.59904,
6.8229
],
[
9.08914,
9.18613,
6.43289
],
[
4.46945,
0.48065,
0.91694
],
[
0.6669,
5.28653,
9.41558
],
[
5.08932,
2.92218,
2.13861
],
[
8.78967,
4.29726,
0.04189
],
[
4.96992,
2.08567,
6.11447
],
[
1.44308,
8.36558,
6.0873
],
[
0.22398,
0.2433,
5.06391
],
[
8.94956,
4.40503,
7.40988
],
[
2.00907,
-0.02221,
8.78951
],
[
2.37245,
1.82626,
5.16522
],
[
-0.20611,
0.73242,
9.54318
],
[
7.36967,
3.43374,
5.30012
],
[
2.71477,
7.12872,
3.95624
],
[
5.71047,
6.99481,
7.86114
],
[
6.47907,
6.95405,
0.40105
],
[
7.39806,
2.32364,
8.02837
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4332"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5837679958011869892117156
|
5837679958011869892117156186740722695262395395821666338613685917386381347535073189628847667813081293203429296066110306321279755809907675159265369430977381
| 2025-04-17T17:45:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.382232
|
[
[
-0.912453,
-0.724915,
-1.295603
],
[
-4.685834,
-0.481322,
3.048537
],
[
2.937179,
3.342034,
0.736556
],
[
-2.296729,
1.244387,
1.890693
],
[
1.289607,
-1.340307,
-0.656284
],
[
0.858209,
1.803852,
1.273868
],
[
-0.0085,
-2.403153,
-3.186144
],
[
-2.634742,
-0.369913,
-1.555939
],
[
2.490063,
3.000845,
5.94904
],
[
0.73398,
3.458182,
-4.823239
],
[
-1.917776,
6.527097,
-2.374496
],
[
2.200099,
-0.147078,
2.693585
],
[
-1.338997,
1.157307,
2.277284
],
[
2.095242,
0.80865,
-3.08148
],
[
-1.709754,
-1.563692,
-1.830171
],
[
0.910507,
-2.866223,
-1.347006
],
[
0.793144,
-2.381153,
-0.506258
],
[
-1.695792,
-0.94653,
0.721058
],
[
-0.346572,
3.00928,
-0.270693
],
[
1.036978,
-0.668433,
0.599984
],
[
0.479451,
0.279433,
0.753006
],
[
-2.407304,
1.831002,
2.356726
],
[
2.631662,
1.165924,
0.015809
],
[
-1.013832,
0.595047,
-2.682397
],
[
0.582523,
1.79893,
0.47865
],
[
3.11516,
-3.902695,
0.592167
],
[
-2.140799,
-0.043624,
2.524839
],
[
-1.695378,
1.295754,
0.633844
],
[
-1.403335,
-1.03297,
-0.743316
],
[
0.299599,
-0.462719,
-0.708472
],
[
-0.45696,
-0.35785,
1.575302
],
[
2.552548,
-2.697202,
-1.541544
],
[
1.192659,
1.577673,
-2.498731
],
[
-0.818196,
3.262145,
-2.500636
],
[
0.194633,
0.162572,
0.044299
],
[
3.358092,
-0.469412,
1.509096
],
[
-0.193039,
1.514954,
0.993781
],
[
-0.850871,
-1.420518,
-1.823582
],
[
2.720125,
-2.351645,
1.274434
],
[
1.152521,
-1.841587,
-0.139416
],
[
0.498424,
-0.640458,
-0.21332
],
[
-0.638995,
1.022824,
0.973657
],
[
2.803767,
-2.259808,
-1.423151
],
[
-0.888344,
-0.569967,
2.502153
],
[
3.496669,
1.322979,
0.813526
],
[
-0.311065,
-0.426438,
-1.151679
],
[
0.086665,
-2.644028,
0.040521
],
[
-1.580151,
1.031573,
-0.137766
],
[
1.12491,
0.810823,
-0.707377
],
[
-1.29638,
-0.018707,
-1.935006
],
[
1.309755,
3.680646,
-1.003548
],
[
1.130953,
-0.408272,
1.413239
],
[
-1.927015,
-0.884801,
2.219516
],
[
0.79644,
-1.697305,
-1.949257
],
[
0.270231,
0.054611,
0.35065
],
[
-0.522494,
0.280042,
2.065255
],
[
-3.103985,
-1.561158,
-3.697435
],
[
-0.915008,
-1.371967,
-1.696105
],
[
-3.364045,
-2.213236,
3.004298
],
[
-2.083627,
-2.855421,
2.116926
]
] |
[] | null | null | null | null | null | null | 7.20549
| 2.980256
| null |
CO_4402486376162174416743039
|
4402486376162174416743039842095017994513900305961423152352219008561730976210174454415866351361540870866065611650999211964729132589314894463755106682205263
|
4218964448069414328231606744836366525848293747170416407548357625196826822521504131802379915454614758780770648200318716894200851670073427979988696955162171
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.23045,
3.24642,
-0.08893
],
[
0.4231,
7.29967,
0.97298
],
[
4.05466,
3.56312,
2.58383
],
[
4.92576,
5.39625,
0.12859
],
[
-0.25284,
9.13559,
8.96919
],
[
0.15961,
8.45956,
6.09903
],
[
8.91352,
5.37218,
-0.5102
],
[
1.03835,
3.66252,
3.41256
],
[
2.82621,
7.99049,
5.43972
],
[
8.18397,
2.84298,
7.10583
],
[
2.25204,
9.24989,
0.70814
],
[
7.22952,
0.63315,
1.77556
],
[
-0.00627,
1.56193,
1.71832
],
[
6.61118,
7.62038,
-0.20474
],
[
0.43713,
6.82718,
4.02559
],
[
5.56026,
3.71765,
5.51813
],
[
0.68363,
1.66956,
5.78814
],
[
3.68233,
1.37161,
5.55871
],
[
4.54451,
6.04731,
7.40126
],
[
4.57615,
0.94494,
2.49452
],
[
3.78684,
6.95204,
6.20295
],
[
9.46856,
2.00305,
6.35026
],
[
9.65603,
6.98992,
2.15227
],
[
6.14612,
0.51786,
3.05146
],
[
7.73541,
6.41742,
-0.36648
],
[
5.97498,
4.35699,
-0.36692
],
[
3.95565,
1.39067,
3.88672
],
[
5.34932,
3.59724,
3.78293
],
[
3.77121,
-0.25808,
5.94082
],
[
4.14771,
4.90582,
1.53239
],
[
0.69844,
2.37281,
4.31282
],
[
9.26715,
7.40398,
4.80141
],
[
9.53276,
8.39587,
-0.11943
],
[
6.98211,
1.88662,
0.84323
],
[
2.61108,
3.69054,
3.21429
],
[
0.05254,
3.18483,
2.06627
],
[
0.60073,
5.1376,
3.92104
],
[
8.76364,
1.00301,
2.41375
],
[
1.87115,
7.7925,
0.96346
],
[
1.37337,
0.75992,
1.99209
],
[
6.90102,
9.10193,
0.336
],
[
3.82129,
5.1159,
8.55131
],
[
4.86154,
4.97046,
6.28003
],
[
9.35363,
8.94839,
7.00556
],
[
3.67378,
9.44623,
1.28677
],
[
0.40571,
5.83794,
0.35347
],
[
4.41187,
2.35995,
1.58597
],
[
8.58376,
4.0172,
0.33795
],
[
4.70908,
2.39851,
6.22145
],
[
1.67346,
8.0725,
6.68887
],
[
0.36708,
-0.06612,
5.63206
],
[
8.5121,
4.3976,
7.71272
],
[
1.50787,
9.1368,
8.99977
],
[
2.20003,
2.0193,
6.38988
],
[
9.56041,
1.22006,
-0.23005
],
[
7.19971,
3.26532,
5.64915
],
[
2.03483,
7.4374,
4.23698
],
[
5.57639,
7.19543,
8.19719
],
[
5.5532,
6.85711,
0.58229
],
[
7.26478,
2.33749,
8.23913
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6413"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5839868530638973692174821
|
5839868530638973692174821055511340760982227202352865693984106070607852381929216805366013050255979290220484353259867645464441597108861550100088739372116642
| 2025-04-16T15:14:05
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.47879
|
[
[
1.780536,
2.421505,
4.149498
],
[
-0.587503,
0.117633,
-1.577228
],
[
2.537592,
0.40262,
-1.854522
],
[
0.290014,
-1.412883,
0.07039
],
[
-6.489025,
1.453577,
-0.42789
],
[
-3.128535,
-5.29065,
2.111123
],
[
0.162665,
0.40276,
-0.014883
],
[
-1.673033,
-4.490456,
0.65274
],
[
-1.198263,
2.680297,
-1.799144
],
[
0.659347,
2.216157,
1.329586
],
[
-0.445621,
-2.916643,
6.185681
],
[
1.097816,
-2.973184,
-1.057667
],
[
-1.40664,
-1.121812,
0.330102
],
[
-1.221464,
1.032261,
0.928499
],
[
-2.177305,
-1.726796,
-0.225657
],
[
-3.077676,
0.678747,
2.759793
],
[
2.103861,
-1.987319,
-3.96982
],
[
1.277102,
0.032955,
-0.913749
],
[
3.403003,
-1.233907,
2.918168
],
[
-2.209707,
-0.606811,
0.122736
],
[
-1.106288,
0.560748,
-0.458586
],
[
-2.823669,
1.09998,
0.780409
],
[
0.864188,
-0.956481,
2.959188
],
[
0.148691,
0.202632,
-0.499202
],
[
-0.161665,
-0.896666,
0.685726
],
[
-0.206913,
-1.295889,
0.612719
],
[
-0.24972,
0.357553,
1.022474
],
[
0.864766,
-1.229538,
-1.014042
],
[
1.933158,
2.580304,
-0.811751
],
[
-0.915347,
-2.230175,
1.430953
],
[
-0.280685,
-1.518024,
2.882375
],
[
1.836533,
1.537069,
-1.631997
],
[
1.198566,
-1.127262,
0.362514
],
[
-1.230588,
1.775898,
-1.04244
],
[
-0.55244,
0.142226,
-0.089544
],
[
-0.337656,
-0.244725,
-0.597312
],
[
-1.194618,
6.220362,
1.394736
],
[
1.480242,
0.901837,
0.844855
],
[
-0.353297,
0.963449,
-0.153478
],
[
0.584601,
-0.17756,
-3.07278
],
[
1.152299,
0.169289,
1.911646
],
[
-1.736761,
0.886582,
-0.117202
],
[
1.626352,
-2.394697,
-4.092277
],
[
-0.702727,
-0.087098,
-0.970454
],
[
2.14953,
-0.734751,
1.890665
],
[
1.948104,
2.240522,
1.463992
],
[
0.993958,
2.918963,
1.281427
],
[
-1.825622,
-1.285233,
-0.709718
],
[
0.779804,
-0.125888,
-0.429101
],
[
2.696476,
-2.344375,
0.035238
],
[
0.462862,
5.591259,
-3.522926
],
[
-0.122192,
-1.367801,
-0.268296
],
[
2.165758,
1.636843,
-2.326651
],
[
-1.734877,
0.603586,
0.306654
],
[
1.765304,
-0.037373,
-0.57084
],
[
0.712769,
0.274345,
-0.838459
],
[
0.031088,
-1.065614,
-1.282846
],
[
-3.068842,
-0.679585,
-2.46621
],
[
2.769907,
2.977761,
-0.878977
],
[
0.744675,
-1.544172,
-1.74188
]
] |
[] | null | null | null | null | null | null | 6.853323
| 2.830216
| null |
CO_7297633856214869384165560
|
7297633856214869384165560064290554349524326168298776174585265505269334831955224350217341774149264743503918685769851033868093549907727361458891137977524311
|
607944433328263767318772681752827438741496154667198751368667887385641869188449167457635417687344193520383719539759658110701278731232251872102078059677083
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.034,
3.08401,
9.00635
],
[
1.21875,
7.77365,
0.26562
],
[
4.43238,
4.38014,
2.86204
],
[
5.35799,
5.85343,
0.22974
],
[
0.51921,
-0.27691,
8.79084
],
[
0.22782,
9.15157,
5.54465
],
[
8.91743,
5.30037,
8.52855
],
[
1.37984,
4.20545,
2.70281
],
[
2.81859,
7.94497,
5.77273
],
[
8.35118,
3.35895,
6.35324
],
[
2.79231,
0.49393,
0.55879
],
[
7.45005,
0.99591,
0.88834
],
[
0.36684,
1.83586,
1.24678
],
[
6.71409,
7.32812,
9.10801
],
[
0.91854,
7.31358,
3.39123
],
[
5.56026,
3.71765,
5.51813
],
[
0.79626,
2.1857,
5.29616
],
[
3.80829,
0.94974,
5.23772
],
[
4.5035,
6.05364,
7.46022
],
[
5.00212,
1.32934,
2.29134
],
[
3.45679,
6.69001,
6.4723
],
[
-0.09572,
2.75981,
6.47175
],
[
0.58183,
7.87683,
1.77538
],
[
6.47999,
0.72199,
2.18621
],
[
8.16153,
6.73979,
8.74982
],
[
5.87619,
4.14106,
9.41442
],
[
4.22758,
0.64057,
3.59731
],
[
4.76452,
4.75169,
4.44164
],
[
3.75113,
9.23683,
5.54416
],
[
4.90282,
5.61416,
1.77446
],
[
0.84595,
3.18997,
3.93026
],
[
-0.24059,
7.66444,
4.68842
],
[
-0.00651,
8.33676,
9.26861
],
[
7.40389,
2.32939,
0.04723
],
[
2.93164,
4.11086,
2.53689
],
[
0.63115,
3.43648,
1.49514
],
[
0.90965,
5.60101,
3.05704
],
[
8.96115,
0.96438,
1.46567
],
[
2.74118,
8.4925,
0.27223
],
[
1.6982,
1.02787,
1.89616
],
[
6.96128,
9.53391,
-0.7704
],
[
3.93239,
5.61601,
8.94788
],
[
5.00365,
4.60097,
7.00327
],
[
9.52983,
-0.31227,
7.12126
],
[
4.14115,
1.27809,
0.78939
],
[
0.43547,
5.71161,
9.37119
],
[
5.04506,
2.90173,
2.39912
],
[
8.82427,
4.61487,
-0.46172
],
[
4.80323,
2.23014,
5.6952
],
[
1.49521,
8.72685,
6.44682
],
[
0.15711,
0.53743,
5.1338
],
[
8.77634,
4.90289,
6.92025
],
[
2.00473,
0.13869,
9.00162
],
[
2.38809,
1.67909,
5.49558
],
[
-0.3242,
1.03422,
9.57868
],
[
7.15606,
3.51269,
5.21449
],
[
2.2776,
7.72405,
4.23116
],
[
5.89638,
6.94437,
7.79547
],
[
6.27084,
7.11382,
0.47379
],
[
7.27798,
2.80161,
7.48636
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2537"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_5843981972508105081691089
|
584398197250810508169108941813798177340842556460990213152633611089687013659609981895382767065818168138275856607972737415495069837773162377411419101441475
| 2025-04-16T16:42:03
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.06593
|
[
[
-3.895046,
-1.305236,
-1.367992
],
[
1.168567,
0.893531,
2.674183
],
[
3.744549,
1.46101,
-0.587714
],
[
1.41705,
-0.530727,
2.637935
],
[
2.220837,
0.447017,
-2.417846
],
[
-1.472506,
1.390856,
-0.261767
],
[
-4.16903,
0.476217,
-0.327797
],
[
-1.365036,
-0.630822,
-4.452739
],
[
3.413612,
1.735524,
-1.678175
],
[
-0.321833,
-0.962856,
3.232701
],
[
1.316767,
-0.587475,
-0.904442
],
[
1.713962,
-0.322451,
-4.2368
],
[
3.471302,
3.340157,
0.111107
],
[
2.717803,
0.409959,
5.64604
],
[
1.098346,
1.439252,
1.064288
],
[
-0.667278,
2.477969,
1.841566
],
[
-0.83175,
-3.624129,
3.082269
],
[
-1.763004,
0.290216,
-2.053698
],
[
-1.124101,
-4.584134,
-1.283547
],
[
-0.672329,
0.159038,
-0.463807
],
[
-1.565799,
-0.18479,
-1.346776
],
[
1.19266,
0.29087,
-0.198532
],
[
-1.131334,
1.193667,
-4.630851
],
[
-2.64158,
0.96648,
2.032488
],
[
-2.116253,
-0.566966,
-0.346384
],
[
0.378302,
0.143253,
-0.17155
],
[
-0.753277,
0.154759,
0.385838
],
[
-0.769569,
-1.655466,
0.170181
],
[
0.05379,
-1.725526,
1.542317
],
[
0.390265,
1.640357,
-3.157832
],
[
0.544665,
-0.162231,
0.700373
],
[
-0.109564,
2.121476,
1.513036
],
[
-0.8211,
-0.290749,
0.105618
],
[
-0.072302,
0.160687,
0.543659
],
[
-2.136713,
-0.261962,
2.059468
],
[
-0.448821,
-2.13475,
-0.04555
],
[
0.179757,
-5.155005,
0.543086
],
[
-2.25617,
-0.224514,
1.190869
],
[
2.813458,
2.641975,
1.023455
],
[
-1.295292,
0.459145,
-0.608362
],
[
-0.622597,
-3.122185,
-1.058018
],
[
-0.297048,
-0.193434,
0.797715
],
[
-0.628217,
-0.112933,
-1.519262
],
[
0.890406,
-0.005877,
-1.279039
],
[
-0.592128,
-0.704993,
-0.29465
],
[
2.49088,
0.32813,
1.520947
],
[
1.519486,
-2.387019,
0.18505
],
[
3.321803,
2.269925,
0.206965
],
[
1.745364,
1.427611,
0.255072
],
[
-2.056411,
0.218339,
1.545307
],
[
0.269674,
0.817292,
0.716845
],
[
-0.145986,
-1.212546,
-1.861387
],
[
-2.613678,
-1.610422,
1.062832
],
[
1.069447,
-0.215651,
-0.814874
],
[
-0.299194,
2.920933,
1.306135
],
[
-2.017724,
0.684842,
-1.989712
],
[
-1.852517,
-1.226599,
-0.828892
],
[
3.732251,
2.987158,
1.30238
],
[
-1.041961,
-1.269349,
-2.120101
],
[
1.675013,
1.053755,
1.323293
]
] |
[] | null | null | null | null | null | null | 6.279513
| 2.80122
| null |
CO_4444465077062652103767744
|
4444465077062652103767744171278223174434505158229914736375528346374852154748623753413011532613394360145216535828774176676521640822657525990563715962686532
|
575185760372969545167401218833095400059983335571431952615647485039054333348531114650444404203242940717189372476677943684653498584947687535055441335150633
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.11744,
3.4207,
-0.40898
],
[
0.70153,
7.36502,
0.68691
],
[
4.01887,
4.13069,
2.85721
],
[
4.93012,
5.7663,
0.22247
],
[
0.06616,
9.17642,
8.73054
],
[
0.09987,
8.74777,
5.81101
],
[
8.65409,
4.93033,
9.21319
],
[
1.11974,
4.1125,
3.54778
],
[
2.85398,
8.17446,
5.68685
],
[
8.0908,
3.16622,
6.81285
],
[
2.49899,
9.48045,
0.54496
],
[
7.41058,
0.91255,
1.61455
],
[
0.23699,
1.3792,
1.7763
],
[
6.84174,
7.89333,
-0.65443
],
[
0.95573,
7.14015,
3.70897
],
[
5.56026,
3.71765,
5.51813
],
[
0.394,
2.08307,
5.46351
],
[
3.56597,
1.41948,
5.60198
],
[
4.60965,
6.24597,
7.44062
],
[
4.69165,
1.30195,
2.55157
],
[
3.84649,
7.25702,
6.51279
],
[
9.26427,
2.16529,
6.32355
],
[
0.52291,
7.82434,
2.36959
],
[
6.30055,
0.83636,
2.6881
],
[
8.30865,
6.98517,
-0.59825
],
[
5.70029,
4.34213,
-0.19384
],
[
4.1355,
1.3071,
4.04557
],
[
5.24659,
4.39494,
4.03435
],
[
3.64061,
-0.11147,
5.95414
],
[
4.21722,
5.34977,
1.82017
],
[
0.07563,
3.40326,
4.57621
],
[
-0.15495,
7.33371,
4.89608
],
[
0.17557,
8.37958,
-0.42905
],
[
7.07169,
2.12982,
0.55496
],
[
2.7202,
4.1793,
3.71473
],
[
0.7821,
3.13275,
2.17485
],
[
0.74634,
5.68681,
3.21049
],
[
8.94428,
1.02211,
2.24175
],
[
2.25319,
7.73037,
0.43797
],
[
1.59834,
0.47964,
2.18127
],
[
7.25777,
9.45666,
-0.00756
],
[
3.77444,
5.68716,
8.73841
],
[
5.38424,
4.93686,
6.7612
],
[
9.29143,
8.95864,
6.90795
],
[
4.0833,
0.17122,
1.54406
],
[
0.44807,
5.83224,
0.23096
],
[
4.13093,
2.79903,
1.96709
],
[
8.19822,
4.36524,
0.18398
],
[
4.51411,
2.56324,
6.14618
],
[
1.56271,
8.4931,
6.46575
],
[
0.10945,
0.28933,
5.26873
],
[
8.69995,
4.46387,
7.68135
],
[
1.89945,
-0.17364,
9.44935
],
[
1.97585,
2.03892,
5.89562
],
[
9.79075,
0.96011,
-0.14291
],
[
7.19035,
3.41766,
5.54993
],
[
2.51431,
7.62825,
4.20228
],
[
5.68922,
7.23822,
7.88655
],
[
5.96643,
7.13017,
0.63019
],
[
6.90591,
2.43866,
7.86184
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2436"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132823967678711328797785
|
11328239676787113287977856472190120563824302489657123830012098709255326581776316408998383174872050423612723370360155411505953389412689408344365298095799973
| 2025-04-16T18:55:36
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.524782
|
[
[
-3.134954,
-3.526057,
1.147541
],
[
-1.648879,
-0.585033,
-1.728893
],
[
0.885208,
-0.746366,
-1.649284
],
[
0.980786,
-3.974447,
-1.216718
],
[
3.587027,
-1.865337,
1.321977
],
[
-1.184049,
-1.004286,
2.907314
],
[
3.154336,
-5.791011,
-3.180664
],
[
1.068821,
3.336692,
0.423427
],
[
-1.911036,
-4.280386,
-3.563707
],
[
1.333401,
3.165481,
-1.722127
],
[
-2.149653,
1.248332,
-3.371173
],
[
2.398545,
1.985072,
-0.687364
],
[
-1.033551,
-1.931657,
-0.932231
],
[
-1.615993,
-1.596809,
-0.973548
],
[
-0.218853,
-3.681101,
-0.54409
],
[
0.412446,
0.629398,
2.207601
],
[
1.020583,
-1.08158,
3.507932
],
[
-0.428576,
-2.076063,
-0.152433
],
[
2.860957,
-1.669493,
1.722956
],
[
1.882645,
-3.374848,
-3.546758
],
[
-1.87493,
1.269108,
-0.496949
],
[
0.663429,
1.297477,
-1.070055
],
[
-1.073423,
-0.252322,
0.685923
],
[
-0.783923,
-0.985027,
-0.559561
],
[
-2.940353,
1.92572,
1.419464
],
[
-0.81706,
1.204346,
0.284837
],
[
-1.602983,
-0.917172,
1.517732
],
[
0.761771,
-1.813811,
-0.311752
],
[
2.897402,
4.963811,
-0.942257
],
[
-0.068138,
0.849387,
0.67717
],
[
0.294628,
0.162299,
-0.791279
],
[
1.400447,
-0.333828,
-0.806524
],
[
0.43422,
2.373587,
-0.637799
],
[
1.158212,
-2.119351,
-0.8567
],
[
-2.36249,
-0.536776,
0.616198
],
[
-1.756407,
-0.409246,
-0.323847
],
[
-0.109633,
0.938015,
-0.646332
],
[
-0.928411,
0.499706,
1.101023
],
[
1.252979,
-0.434582,
-0.122977
],
[
-1.705666,
0.229055,
1.503999
],
[
1.041835,
4.375598,
2.255403
],
[
1.121747,
-0.226862,
-1.580831
],
[
-0.283524,
-1.197518,
-1.063916
],
[
-1.789836,
-0.484984,
0.354252
],
[
3.310628,
0.6031,
2.167436
],
[
0.710147,
0.553583,
2.167362
],
[
-0.03378,
3.228319,
0.599862
],
[
1.049243,
2.021283,
0.303081
],
[
1.425586,
3.656371,
0.175667
],
[
0.876342,
-0.358806,
1.77826
],
[
0.028443,
1.922702,
-2.814054
],
[
-0.220284,
-0.448813,
0.779533
],
[
-1.451285,
-1.533962,
0.836867
],
[
-2.485932,
0.929549,
-0.855543
],
[
-1.168684,
3.415285,
-0.49142
],
[
-0.421834,
0.121333,
0.866743
],
[
-0.789563,
0.887195,
0.331866
],
[
-0.100626,
0.493347,
-0.900955
],
[
1.993604,
1.518928,
1.885671
],
[
-1.921617,
-0.54677,
3.012047
]
] |
[] | null | null | null | null | null | null | 7.321357
| 2.798179
| null |
CO_8293224897123699856828048
|
8293224897123699856828048205203335327290177425922819561400211635857735904846659051429873232591633689509108851200798290923543476973579719872310588789944375
|
7835078925252406947942098108994157812723917902661100217658225198530046488857811371982141939087234268720033032363380619366125889586890149622918245718421600
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.16463,
3.53623,
9.18411
],
[
1.35671,
7.66957,
0.26393
],
[
4.32223,
4.52034,
2.89617
],
[
5.09074,
6.04596,
0.11044
],
[
0.50748,
-0.31743,
8.73036
],
[
0.13658,
8.97538,
5.2005
],
[
8.79443,
5.74648,
8.55846
],
[
1.27202,
4.0762,
3.09962
],
[
2.99304,
7.98261,
5.50434
],
[
8.36956,
3.22874,
6.54883
],
[
3.10735,
0.03998,
0.7015
],
[
7.43778,
1.21138,
0.90015
],
[
0.73026,
1.81245,
1.25432
],
[
6.52907,
7.54187,
8.77553
],
[
0.98797,
7.23388,
3.38627
],
[
5.56026,
3.71765,
5.51813
],
[
0.69589,
1.95721,
5.23894
],
[
3.93325,
1.00278,
5.37469
],
[
4.26804,
6.06228,
7.37707
],
[
4.99473,
1.53432,
2.53687
],
[
3.46281,
6.5572,
6.12918
],
[
9.63737,
2.22951,
6.14901
],
[
0.92258,
7.66905,
1.81045
],
[
6.66139,
1.36431,
2.35553
],
[
7.96951,
6.98366,
8.09726
],
[
5.70332,
4.25472,
9.3058
],
[
4.60735,
0.76409,
3.85906
],
[
5.13456,
4.80605,
4.28637
],
[
3.91086,
9.19007,
5.59783
],
[
4.63192,
5.39709,
1.53121
],
[
0.56724,
3.11903,
4.19851
],
[
9.59046,
7.71967,
3.86822
],
[
0.10382,
8.1277,
9.20297
],
[
7.19104,
2.87092,
0.41389
],
[
2.82729,
4.57983,
3.33913
],
[
1.33678,
3.28909,
1.68315
],
[
0.5785,
5.54034,
3.38004
],
[
9.16645,
1.16895,
1.19756
],
[
2.86438,
8.22074,
0.40615
],
[
2.0203,
0.84032,
1.61842
],
[
7.02149,
9.58207,
-0.68349
],
[
3.50561,
5.73893,
8.8926
],
[
5.14762,
4.74982,
6.81064
],
[
-0.15222,
-0.27154,
7.27158
],
[
4.41548,
0.7892,
1.06525
],
[
0.41879,
5.82657,
9.20051
],
[
4.42336,
2.94733,
2.35201
],
[
8.64548,
5.13706,
-0.28167
],
[
4.93402,
2.09407,
5.92849
],
[
1.49984,
8.40436,
5.72884
],
[
0.11435,
0.49707,
4.89975
],
[
8.79949,
4.81311,
7.0168
],
[
2.32284,
-0.16385,
8.95203
],
[
2.4089,
1.5383,
5.58486
],
[
0.19754,
0.93909,
9.59075
],
[
7.19416,
3.38139,
5.32384
],
[
2.59092,
7.38958,
3.87601
],
[
5.4028,
7.23299,
7.63475
],
[
6.06427,
7.28253,
0.03345
],
[
7.66561,
2.66973,
7.82842
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_32"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132241599492449781097495
|
11322415994924497810974959007472761971889152203473637283398766226262093107699156802083691666866120423783204733040060254162046046686370343296036148040922678
| 2025-04-16T20:32:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.677372
|
[
[
-0.5536,
0.554145,
-2.03304
],
[
-4.587255,
-3.052585,
1.672297
],
[
1.362133,
1.238455,
1.726764
],
[
-2.645661,
-3.42249,
-0.486711
],
[
-1.483191,
1.475094,
-0.143038
],
[
-0.636669,
-1.979203,
-1.267836
],
[
0.265328,
2.020416,
1.484785
],
[
0.619457,
3.178725,
0.511038
],
[
3.343848,
-1.755297,
-1.776465
],
[
-0.646977,
3.100143,
-1.879704
],
[
-0.974499,
-1.94923,
-3.573995
],
[
5.616543,
1.008228,
1.8281
],
[
-2.344672,
-0.151563,
1.354885
],
[
1.567209,
-1.279522,
2.379162
],
[
-3.629346,
-3.484852,
-3.741724
],
[
0.668824,
-1.299148,
2.733686
],
[
-3.260243,
1.844889,
-1.874136
],
[
-0.409673,
3.684062,
-0.513382
],
[
0.291281,
-1.755873,
-0.264094
],
[
0.772549,
0.791659,
4.587937
],
[
-1.316861,
3.563796,
-1.023144
],
[
0.55891,
-1.920004,
1.226289
],
[
0.532482,
0.098727,
-1.193617
],
[
-1.777225,
0.677149,
-1.196898
],
[
-2.01937,
1.319087,
-0.947152
],
[
0.002585,
1.899869,
0.572215
],
[
-0.940728,
-0.654291,
-1.832943
],
[
-2.067178,
-0.660649,
-3.163181
],
[
-0.953812,
-3.955227,
1.838632
],
[
2.48894,
2.291812,
-3.093364
],
[
3.030808,
-2.223928,
1.731313
],
[
-2.871565,
4.289563,
4.620062
],
[
0.664359,
0.415653,
-1.27431
],
[
-0.124218,
-0.499627,
0.114734
],
[
-2.98759,
-0.912845,
2.155822
],
[
0.703387,
-0.318769,
-2.296689
],
[
2.667564,
0.136529,
-0.028476
],
[
-0.899056,
-0.95471,
0.184472
],
[
3.94579,
3.2124,
-1.405763
],
[
-1.402098,
2.505443,
2.382308
],
[
-1.437694,
-1.847687,
-1.500762
],
[
0.610164,
-0.802513,
2.264263
],
[
0.639505,
-1.027833,
0.693349
],
[
0.217125,
-0.446122,
4.178651
],
[
-0.65634,
0.532331,
-1.345267
],
[
0.31532,
0.388073,
-0.841852
],
[
0.272354,
-1.913517,
-1.59417
],
[
-0.624797,
-2.987477,
-0.552468
],
[
0.57753,
1.962348,
-0.360636
],
[
-0.237132,
0.213632,
0.02216
],
[
0.7897,
1.219523,
-0.876199
],
[
-0.087022,
-3.15116,
-1.643586
],
[
2.153871,
-1.21302,
0.961227
],
[
-0.187632,
-0.313096,
-0.316702
],
[
1.731394,
-1.77425,
-3.534777
],
[
0.703735,
-0.025203,
-0.092818
],
[
3.731297,
1.266529,
1.66796
],
[
-0.09675,
1.841207,
0.456874
],
[
0.546486,
0.806359,
-0.3427
],
[
0.497076,
0.194368,
4.619342
]
] |
[] | null | null | null | null | null | null | 6.927569
| 3.021996
| null |
CO_1309762964460235083959043
|
130976296446023508395904336004767711902945416114982260049486823201327057133868017341816678215647843746699366568864542143974888949841136402532862776990935
|
3253285744933874404042760756167253263768184349550656989144212935327631618358806750307257529492368257700925648620130223725557545237657589855340590330276673
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.15954,
3.3658,
-0.34361
],
[
0.88869,
7.54428,
0.82697
],
[
4.20134,
4.05866,
2.79388
],
[
5.02951,
5.74613,
0.33473
],
[
-0.23279,
9.21719,
8.71299
],
[
0.11018,
8.76508,
5.86757
],
[
9.1597,
5.4546,
-0.46978
],
[
0.97742,
3.71642,
3.39155
],
[
2.77924,
8.06292,
5.88913
],
[
8.26243,
3.31814,
7.04841
],
[
2.43111,
9.62544,
0.57076
],
[
7.06223,
0.65344,
1.17638
],
[
0.03568,
1.39654,
1.6856
],
[
6.98436,
7.55296,
-0.5366
],
[
0.98963,
6.89823,
3.80319
],
[
5.56026,
3.71765,
5.51813
],
[
0.83599,
2.02529,
5.93519
],
[
3.86815,
1.13223,
5.50358
],
[
4.57695,
5.93467,
7.49416
],
[
4.79531,
1.16908,
2.39735
],
[
3.72856,
6.95298,
6.65029
],
[
-0.24397,
2.95946,
6.91263
],
[
0.55904,
7.69826,
2.45393
],
[
6.26625,
0.41957,
2.57265
],
[
8.32144,
6.75065,
0.05886
],
[
5.76823,
4.25804,
-0.22873
],
[
4.14454,
1.13163,
3.92288
],
[
5.29514,
4.41473,
4.10563
],
[
3.71484,
-0.33925,
5.95577
],
[
4.046,
5.22116,
1.70542
],
[
0.19084,
3.0255,
4.63411
],
[
-0.08408,
7.37942,
4.82604
],
[
-0.04436,
8.46232,
-0.20262
],
[
6.68452,
1.95056,
0.28131
],
[
2.65649,
3.78565,
3.02312
],
[
0.34824,
2.8665,
2.22291
],
[
0.3788,
5.29473,
3.51955
],
[
8.57019,
1.01424,
1.9672
],
[
2.37834,
7.9057,
0.70078
],
[
1.27264,
0.28872,
1.98201
],
[
7.29814,
9.15857,
-0.28122
],
[
3.73079,
5.62962,
8.84057
],
[
4.64242,
4.72343,
6.43544
],
[
9.08562,
9.01538,
6.69496
],
[
4.0237,
0.17191,
1.42559
],
[
0.62019,
5.90925,
0.53431
],
[
4.92497,
2.77362,
2.19549
],
[
8.34848,
4.31816,
0.34233
],
[
5.07352,
2.08678,
5.9985
],
[
1.47383,
8.38974,
6.71908
],
[
0.28628,
0.45956,
5.74815
],
[
8.62188,
4.876,
7.85584
],
[
1.39721,
-0.05564,
9.49937
],
[
2.45942,
1.98831,
6.03272
],
[
9.46001,
1.2708,
-0.19711
],
[
7.17992,
3.77497,
5.81241
],
[
2.34173,
7.21193,
4.48123
],
[
6.13199,
6.28198,
7.95704
],
[
5.87573,
7.06005,
0.65414
],
[
7.13065,
2.43496,
7.80944
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3374"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132722363525040368657885
|
11327223635250403686578851304283967621646034637826962972498904519425160797374628220507712920575757863760488589706156640622113232439483481761129281500296734
| 2025-04-16T21:37:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.114893
|
[
[
0.328426,
-2.386354,
2.279958
],
[
1.516173,
5.024662,
2.313911
],
[
-1.474316,
-1.843757,
0.981648
],
[
3.387637,
-1.908408,
-2.158181
],
[
-3.314522,
-1.181719,
-2.352568
],
[
0.14099,
-1.219218,
-2.616021
],
[
1.799515,
2.012864,
-1.018713
],
[
-0.151986,
2.404466,
1.818663
],
[
-0.826654,
0.653679,
-1.234614
],
[
3.215418,
-0.708216,
-1.095528
],
[
-0.784405,
3.988878,
0.718414
],
[
-0.17004,
0.913518,
0.851785
],
[
-0.733882,
-2.431196,
-1.687051
],
[
-3.24202,
1.593963,
2.342861
],
[
-1.578624,
-1.164858,
0.496168
],
[
3.093976,
-2.238232,
6.002128
],
[
0.839432,
-1.153773,
-0.633306
],
[
-0.601,
-1.891587,
-0.057869
],
[
0.694167,
6.611918,
-4.326348
],
[
0.094538,
-0.844898,
1.657141
],
[
-0.169645,
0.200812,
2.153485
],
[
-0.689086,
-0.171139,
-0.966911
],
[
-1.561202,
-1.524425,
0.423495
],
[
-2.469519,
1.434472,
-1.603897
],
[
1.754553,
-1.653962,
-0.067152
],
[
-1.493419,
2.065067,
0.190899
],
[
1.424152,
0.570101,
0.512549
],
[
-0.671278,
2.439085,
-5.744508
],
[
0.269225,
-1.433803,
-0.747554
],
[
-2.934117,
-1.822011,
3.971572
],
[
0.744169,
0.002103,
2.249058
],
[
2.296382,
1.353491,
1.844372
],
[
0.877153,
0.049362,
-0.214361
],
[
-0.382826,
1.022917,
-1.758692
],
[
2.585372,
1.498184,
-1.521873
],
[
0.297915,
3.994655,
-0.500955
],
[
0.651911,
0.506194,
-1.059134
],
[
-3.69929,
-1.265977,
1.198097
],
[
-0.651728,
-2.377529,
-1.604856
],
[
4.924439,
-3.706289,
-0.824175
],
[
0.652566,
-1.701318,
-1.230413
],
[
-1.841108,
-1.134498,
5.022112
],
[
2.469274,
-1.879015,
-1.172293
],
[
-0.127925,
0.028308,
2.963402
],
[
-0.013809,
0.474686,
-1.298032
],
[
-1.771225,
-3.86224,
-2.46879
],
[
1.258391,
0.399227,
-0.993998
],
[
-0.513641,
-0.961117,
1.365376
],
[
-0.077209,
-2.373271,
0.995171
],
[
0.576294,
0.379949,
0.399378
],
[
1.026204,
1.536886,
-0.343072
],
[
0.648946,
1.636035,
2.021308
],
[
3.574871,
-0.56982,
0.769511
],
[
-4.293809,
0.209975,
0.850463
],
[
-0.65565,
0.514982,
-0.539355
],
[
-3.252081,
2.208869,
-3.325791
],
[
0.3763,
1.546543,
0.396488
],
[
-0.741431,
-1.589344,
-1.285369
],
[
-0.146321,
1.098291,
-1.462497
],
[
-0.481576,
-1.37479,
1.174869
]
] |
[] | null | null | null | null | null | null | 7.931999
| 3.032029
| null |
CO_6469917738794042795261988
|
6469917738794042795261988296406650492551438851062901956932134037340558453885012925171605773789266134129509927726543680151336679422401459678327979733942337
|
9988119852370384950320693261386029022869557764309212229579592792250172640561926096374051794801913800567998165062852495777170125899908879665365380996929215
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.27294,
2.97893,
-0.04954
],
[
0.91432,
7.11268,
1.18009
],
[
4.11829,
3.81214,
2.93737
],
[
5.02265,
5.34297,
0.43678
],
[
0.10157,
8.96689,
9.25465
],
[
0.08403,
8.50796,
6.3247
],
[
9.10634,
5.10465,
-0.19751
],
[
1.01639,
3.50104,
3.6789
],
[
3.05912,
7.892,
6.17393
],
[
8.06204,
2.96114,
7.34584
],
[
2.63005,
9.24874,
0.99176
],
[
7.61441,
0.46299,
2.04422
],
[
0.34762,
1.44109,
2.0019
],
[
7.10706,
7.35702,
0.10711
],
[
0.94363,
6.71359,
4.21737
],
[
5.56026,
3.71765,
5.51813
],
[
0.5198,
1.80603,
6.1117
],
[
3.65167,
1.18727,
5.74271
],
[
4.95705,
5.76338,
7.80436
],
[
4.88969,
0.78025,
3.00229
],
[
4.23627,
6.9988,
6.77165
],
[
9.67903,
2.42417,
7.01244
],
[
0.88884,
7.52445,
2.78629
],
[
6.59145,
0.39119,
3.39243
],
[
8.32321,
6.42451,
0.33489
],
[
6.0116,
3.91764,
0.09062
],
[
3.82279,
0.4739,
4.25871
],
[
5.32658,
4.04809,
4.07
],
[
3.59389,
-0.18881,
6.72643
],
[
4.14807,
4.80264,
1.58165
],
[
0.15058,
2.44657,
4.59132
],
[
9.59123,
7.26027,
4.71298
],
[
0.04085,
8.19718,
0.2615
],
[
7.16437,
1.74404,
1.12476
],
[
2.63847,
3.51437,
3.81584
],
[
0.67648,
2.91753,
2.22593
],
[
0.53149,
5.04047,
4.15013
],
[
9.1818,
0.71529,
2.45323
],
[
2.5123,
7.6899,
1.1665
],
[
1.56864,
0.58283,
2.4563
],
[
7.1695,
8.86667,
0.74633
],
[
4.04714,
4.9964,
8.7665
],
[
5.02673,
4.87388,
6.51496
],
[
9.35926,
8.6402,
7.35522
],
[
4.19325,
9.46669,
1.42519
],
[
0.6292,
5.63172,
0.89258
],
[
4.38817,
2.25573,
2.51485
],
[
8.67447,
3.72618,
0.38585
],
[
4.61334,
2.48882,
5.79815
],
[
1.55107,
7.97465,
6.83261
],
[
0.04273,
0.17864,
6.11205
],
[
8.41311,
4.37452,
8.05999
],
[
2.04014,
9.7004,
-0.54028
],
[
2.27321,
1.93198,
6.08658
],
[
9.96094,
1.05026,
0.07305
],
[
7.18534,
3.06968,
6.05597
],
[
2.47234,
6.84484,
4.84333
],
[
6.10012,
6.79462,
8.53414
],
[
5.98349,
6.46837,
1.08633
],
[
7.15677,
2.05545,
8.30623
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8354"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132788610249672453061470
|
11327886102496724530614709285192272531629697167454466470229761419168085239246116724584755910493421027171156129465188708032483284940515076929437610229268
| 2025-04-16T20:20:45
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.488943
|
[
[
-1.324579,
0.507366,
-1.815344
],
[
0.004795,
1.214493,
-0.352761
],
[
-3.125446,
-1.71607,
1.043465
],
[
3.053918,
0.00497,
0.892256
],
[
-0.066678,
-0.670874,
0.013237
],
[
-0.147564,
-0.025365,
2.355636
],
[
0.055174,
0.853352,
-1.754342
],
[
2.002141,
1.999559,
-4.491636
],
[
0.125674,
-0.477818,
-3.930968
],
[
-4.727094,
0.729372,
1.380799
],
[
3.782576,
-2.199616,
-3.426738
],
[
0.644607,
-2.052141,
-0.913379
],
[
-1.190034,
0.674477,
0.23477
],
[
0.1083,
-0.161312,
-4.05524
],
[
1.918571,
-1.264292,
-4.325746
],
[
2.931752,
-1.211721,
6.426796
],
[
-0.84718,
1.164794,
3.865124
],
[
-0.669658,
2.437148,
-1.346059
],
[
0.381249,
0.592435,
-1.199851
],
[
-6.774318,
2.947891,
-1.617811
],
[
0.699071,
-2.36669,
2.856651
],
[
1.065324,
-0.050188,
-2.552242
],
[
0.623395,
-1.15688,
1.755351
],
[
5.445753,
-1.715371,
0.001688
],
[
0.377736,
-0.788634,
1.919014
],
[
0.787936,
-0.157126,
0.987197
],
[
-0.179399,
1.654704,
2.999766
],
[
-0.584759,
1.349532,
-2.403518
],
[
0.053857,
0.209002,
1.725812
],
[
-0.266779,
1.247152,
-4.535818
],
[
0.243535,
-3.35423,
1.864796
],
[
-2.345347,
0.794097,
1.591267
],
[
-0.681764,
-2.482446,
0.512266
],
[
1.332399,
0.105203,
-1.355813
],
[
-0.343163,
-0.358624,
1.080148
],
[
-0.416559,
-3.037434,
0.846915
],
[
0.244129,
0.372267,
0.434561
],
[
1.005117,
0.876904,
-1.116068
],
[
0.63976,
1.104622,
-0.885504
],
[
-3.042576,
1.790268,
0.475635
],
[
0.670432,
0.941397,
3.345347
],
[
-0.580797,
0.556765,
-0.645465
],
[
-1.525725,
-3.033169,
-0.562512
],
[
1.076218,
-0.224369,
1.651508
],
[
-2.401162,
-2.930761,
-0.608189
],
[
0.144788,
1.573294,
1.181874
],
[
1.036576,
0.015032,
0.381484
],
[
-0.263636,
-0.052701,
2.368316
],
[
1.179748,
-0.371067,
-2.103865
],
[
-1.122016,
0.50878,
0.312006
],
[
0.361035,
1.320161,
-1.993174
],
[
1.677207,
2.402765,
-0.562294
],
[
-0.890474,
0.38418,
2.053869
],
[
-1.216496,
-0.900407,
-1.42372
],
[
0.237548,
2.091393,
-0.17855
],
[
1.607637,
0.170556,
-1.881819
],
[
-0.703394,
0.635513,
0.838571
],
[
-0.230528,
0.729766,
2.550879
],
[
-0.244535,
-0.759199,
0.312607
],
[
0.38364,
-0.471157,
1.769872
]
] |
[] | null | null | null | null | null | null | 7.562986
| 2.812435
| null |
CO_8168602165141578679841219
|
8168602165141578679841219872899581864202380637277527138390048206451016678384751876256252131882521224053018320770743834219642917288407071892260312625085306
|
7432391193825491068406076503424689881505098922185555938395535155186013293593972979474842193216974507405172672951816917095607094379633032256326639268198506
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.96544,
3.05889,
9.33211
],
[
0.91861,
7.73969,
0.37509
],
[
4.5403,
4.30601,
2.65186
],
[
5.18342,
5.85291,
0.05474
],
[
0.45282,
-0.16384,
8.79521
],
[
0.23193,
8.96506,
5.45105
],
[
8.71213,
5.27443,
8.6103
],
[
1.23999,
4.22878,
3.12491
],
[
2.95456,
8.07092,
5.42589
],
[
8.51323,
2.87009,
6.65944
],
[
2.77902,
0.21488,
0.90649
],
[
7.5869,
1.16366,
1.05736
],
[
0.55183,
1.95774,
1.34577
],
[
6.55252,
7.56972,
8.99262
],
[
0.73742,
7.24714,
3.42966
],
[
5.56026,
3.71765,
5.51813
],
[
0.9028,
1.91566,
5.09035
],
[
4.0104,
1.03125,
5.30852
],
[
4.67369,
6.234,
7.19634
],
[
5.15716,
1.20524,
2.40197
],
[
3.73369,
6.80135,
5.88111
],
[
-0.09894,
2.26225,
6.648
],
[
0.21048,
7.87587,
1.86381
],
[
6.61023,
0.85246,
2.34421
],
[
7.85245,
6.6905,
8.33031
],
[
5.503,
3.96722,
9.25307
],
[
4.33739,
0.58774,
3.62952
],
[
5.09618,
4.17833,
4.15791
],
[
4.01875,
9.25888,
5.16272
],
[
5.18367,
5.55684,
1.92619
],
[
0.58471,
3.3404,
4.26036
],
[
-0.19409,
7.66324,
4.61252
],
[
0.00972,
8.48043,
9.36445
],
[
6.98561,
2.62021,
0.67617
],
[
2.86037,
4.52286,
2.78377
],
[
0.76357,
3.63905,
1.59916
],
[
0.48266,
5.64494,
3.22886
],
[
9.11465,
1.22389,
1.71968
],
[
2.45707,
8.3059,
0.72218
],
[
1.95691,
1.15015,
1.88775
],
[
6.91269,
-0.57793,
9.62293
],
[
3.90165,
5.70137,
8.62926
],
[
5.70875,
5.20516,
6.45339
],
[
9.53513,
-0.40008,
6.97796
],
[
4.40013,
0.77167,
1.0136
],
[
0.24719,
5.75055,
9.43762
],
[
4.70088,
2.80022,
2.12683
],
[
8.44673,
4.76421,
-0.31026
],
[
4.64098,
2.37099,
6.1733
],
[
1.67001,
8.58293,
6.18659
],
[
0.28252,
0.40831,
4.95317
],
[
8.72354,
4.32337,
7.2828
],
[
2.1323,
-0.13007,
9.03306
],
[
2.4818,
1.78273,
5.5147
],
[
-0.16856,
1.05027,
9.69503
],
[
7.06072,
3.0518,
5.74347
],
[
2.31616,
7.57886,
3.86152
],
[
5.67327,
7.47727,
7.48505
],
[
6.13437,
7.27349,
0.2143
],
[
7.47185,
2.29112,
7.93392
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8036"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132906356169392811040063
|
11329063561693928110400630936434027266989993103773970058377541381789072131632364951131166698495992440677823408585143691370833888191703397094588528180320556
| 2025-04-17T17:56:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.134752
|
[
[
-0.376648,
1.778367,
-0.724888
],
[
-0.323861,
-2.34458,
-0.971323
],
[
1.033469,
0.287442,
-1.026824
],
[
2.439657,
0.580767,
-0.342087
],
[
-2.28686,
-0.523014,
0.133189
],
[
0.624264,
-0.520089,
0.259645
],
[
3.338772,
-0.056806,
-2.564035
],
[
3.716595,
-3.379643,
2.740325
],
[
3.130914,
2.6396,
2.887937
],
[
1.669735,
0.722717,
-3.07593
],
[
-3.069926,
1.521418,
-0.513526
],
[
1.164078,
0.743554,
2.347482
],
[
0.170232,
-2.744292,
-1.363296
],
[
0.48886,
0.610842,
0.3999
],
[
-1.755887,
-1.104578,
3.504972
],
[
0.652551,
1.498179,
-2.14187
],
[
-2.564417,
2.727556,
-0.023495
],
[
-0.795997,
-3.481889,
-1.988352
],
[
0.686313,
0.553525,
-1.473661
],
[
2.541093,
0.185645,
2.081964
],
[
4.47863,
-5.610866,
1.828093
],
[
-0.055586,
-0.177897,
1.383153
],
[
-0.519218,
-0.329444,
-0.136231
],
[
-3.66662,
0.038644,
1.717393
],
[
0.449969,
1.290637,
0.505014
],
[
-2.428873,
2.941288,
0.554874
],
[
1.134725,
-0.388574,
-2.520642
],
[
1.294442,
-0.613657,
2.127043
],
[
-1.329318,
-0.026509,
-1.361682
],
[
0.489694,
1.650309,
-2.476623
],
[
0.083321,
-0.937623,
-1.766286
],
[
-2.759768,
-0.373582,
1.142542
],
[
0.407503,
0.547415,
-0.8522
],
[
0.365041,
0.865401,
-1.096593
],
[
-2.997371,
-0.745255,
-0.101002
],
[
0.33073,
3.200479,
0.96017
],
[
0.16034,
5.946576,
-0.592672
],
[
-0.315499,
-0.578481,
0.231116
],
[
-1.126966,
0.29053,
-1.947118
],
[
-0.219437,
0.187501,
-1.359266
],
[
-1.397294,
-3.843922,
-2.225214
],
[
-0.582118,
-0.703641,
1.548416
],
[
-0.768661,
1.053719,
-0.182521
],
[
-0.584988,
0.263196,
-0.449664
],
[
-0.224495,
-0.354874,
1.477178
],
[
-1.526829,
0.027751,
-0.477611
],
[
-1.294533,
-0.075285,
1.735979
],
[
-0.226501,
-1.745126,
2.664949
],
[
2.479527,
2.341545,
2.325133
],
[
-4.900093,
3.53145,
-0.008329
],
[
1.704407,
-0.658892,
-0.314988
],
[
-0.787621,
-0.729486,
1.890381
],
[
3.926043,
-0.560939,
0.460182
],
[
-0.447311,
-0.719605,
0.554218
],
[
0.800456,
-0.814224,
0.524451
],
[
-0.921679,
0.433318,
0.195072
],
[
0.965526,
-2.255064,
-4.02607
],
[
0.631614,
-0.092614,
1.046068
],
[
-0.941523,
-0.974099,
-0.788554
],
[
-0.141079,
-0.99925,
-0.316199
]
] |
[] | null | null | null | null | null | null | 7.40823
| 2.675042
| null |
CO_1075344397553977807311336
|
10753443975539778073113365643263165791170601394211443746310526702553838745584825723251685043015896613048615140223092410716418603077333693962608430132391201
|
7214213689375814656073872406818482382480410245208042727651031589056906296172780520102730468648429272065107480255592194405942963246516839171366071153151054
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.12431,
2.84474,
9.3427
],
[
1.07458,
7.98442,
0.41684
],
[
4.1948,
3.97476,
2.67597
],
[
5.06975,
5.45623,
0.16963
],
[
0.15343,
-0.2533,
8.89093
],
[
0.14233,
8.86111,
5.46837
],
[
8.71141,
5.34346,
8.78543
],
[
0.96457,
4.01217,
2.84678
],
[
2.85117,
8.13103,
5.25156
],
[
8.32799,
3.39011,
6.73475
],
[
2.96009,
0.02393,
0.59736
],
[
7.64484,
0.79705,
1.06173
],
[
0.44448,
1.7065,
1.25978
],
[
6.31317,
7.22992,
9.22417
],
[
1.03272,
7.13338,
3.11318
],
[
5.56026,
3.71765,
5.51813
],
[
0.65279,
1.98173,
5.34474
],
[
3.70387,
1.27255,
5.23566
],
[
4.33277,
6.19245,
7.36004
],
[
4.87878,
1.24297,
2.1002
],
[
3.32831,
7.24573,
6.47444
],
[
9.64004,
2.62044,
6.06619
],
[
0.64851,
8.10373,
1.93802
],
[
6.57591,
0.87068,
2.24403
],
[
7.4204,
6.23955,
8.56856
],
[
6.10503,
4.12163,
-0.28023
],
[
3.95349,
1.06479,
3.57395
],
[
5.05248,
4.31884,
3.97809
],
[
3.90269,
-0.23673,
5.93947
],
[
4.31586,
5.17673,
1.59673
],
[
0.46787,
3.20457,
4.22203
],
[
0.07242,
7.80059,
4.23857
],
[
0.06392,
8.93627,
-0.39726
],
[
7.26703,
1.98936,
0.11632
],
[
2.67419,
4.05654,
3.07623
],
[
0.68102,
3.22679,
1.46517
],
[
0.50884,
5.46387,
3.07688
],
[
9.14412,
1.12611,
1.69221
],
[
2.75154,
8.2452,
0.5966
],
[
1.87638,
0.87719,
1.6806
],
[
7.48791,
9.15361,
-0.09702
],
[
3.84221,
5.40713,
8.70478
],
[
5.1098,
4.85462,
6.61519
],
[
9.43095,
8.96242,
6.59268
],
[
4.46832,
0.55619,
0.6087
],
[
0.6352,
6.47114,
-0.12198
],
[
4.87124,
2.81051,
1.68045
],
[
8.67755,
4.56377,
-0.39507
],
[
4.83633,
2.25902,
5.53288
],
[
1.56097,
8.25119,
6.12128
],
[
-0.12965,
0.53842,
5.26855
],
[
8.99945,
4.87252,
7.14437
],
[
1.71769,
-0.15472,
9.08531
],
[
2.26702,
1.95441,
5.53831
],
[
9.57658,
1.08081,
9.1595
],
[
7.20864,
3.54486,
5.49476
],
[
2.41603,
7.72018,
3.83248
],
[
5.31221,
7.4165,
7.90801
],
[
6.01958,
6.89515,
0.53132
],
[
7.40316,
2.58988,
7.77752
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_862"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132944114531464837764863
|
11329441145314648377648638666540818863212092742545551615837068805828958811255031436630859631263539695544934694039207658920270939251045802153463562651085981
| 2025-04-16T15:09:27
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.163742
|
[
[
-1.994993,
-1.164578,
-0.402356
],
[
2.103446,
0.95007,
-1.79416
],
[
-3.1328,
2.277198,
-3.507262
],
[
2.636494,
0.169092,
-5.263435
],
[
1.153783,
-0.840458,
5.71494
],
[
-3.064412,
-1.962985,
-5.933971
],
[
1.016694,
0.513662,
3.674449
],
[
0.727857,
1.44072,
0.046439
],
[
-0.060366,
3.504887,
-3.904302
],
[
-5.415126,
-0.612062,
0.025757
],
[
-1.720254,
-0.324106,
1.592639
],
[
-6.837071,
1.397802,
-1.51715
],
[
-0.795696,
0.175086,
-0.094125
],
[
-1.019595,
0.058182,
2.261818
],
[
-1.267711,
-2.252954,
-1.28932
],
[
1.31816,
-0.506975,
-1.45615
],
[
-1.934069,
1.154866,
0.668382
],
[
-1.809476,
-1.703864,
3.93273
],
[
0.983348,
-1.255911,
-1.03392
],
[
2.08447,
-2.018374,
-1.898039
],
[
2.231555,
-2.305419,
3.793499
],
[
3.250244,
-0.238363,
-2.000352
],
[
1.455963,
0.666552,
0.942827
],
[
-2.538787,
2.091114,
1.207809
],
[
2.878225,
-0.640304,
-0.878377
],
[
-1.847416,
0.816605,
1.322657
],
[
2.32616,
-0.015198,
-5.915771
],
[
0.295861,
-0.060305,
4.246918
],
[
1.252029,
-1.507457,
0.286113
],
[
-1.87675,
-1.916602,
4.082605
],
[
0.226656,
-1.228989,
1.546901
],
[
0.859764,
1.041622,
1.703796
],
[
-1.547184,
2.081408,
-2.938528
],
[
0.896026,
-1.120651,
-0.551832
],
[
0.557771,
-1.500957,
-0.277422
],
[
0.147926,
0.552858,
0.997946
],
[
-0.138563,
1.799364,
-0.679011
],
[
6.582702,
1.220357,
0.426063
],
[
0.555194,
1.454098,
0.532477
],
[
1.5257,
-0.618547,
0.619092
],
[
-0.110232,
-1.340892,
-0.591973
],
[
2.642514,
-0.244837,
-0.365674
],
[
3.122503,
0.213787,
-0.002356
],
[
-1.768405,
-0.141408,
1.270098
],
[
-1.670108,
-1.842667,
-1.452677
],
[
-2.034383,
-1.092692,
-0.243638
],
[
-0.024983,
-0.983443,
1.417274
],
[
2.060664,
0.699299,
-2.42627
],
[
2.867116,
2.618926,
1.289772
],
[
0.129716,
-1.195154,
0.981798
],
[
1.278632,
-0.770465,
1.193979
],
[
1.074622,
0.609986,
1.15654
],
[
0.209055,
-0.860096,
0.069821
],
[
-3.827643,
1.207486,
-0.372524
],
[
-0.756352,
0.553303,
0.411793
],
[
-0.26932,
0.614494,
0.43525
],
[
-0.084918,
-0.03023,
-0.066875
],
[
-3.531087,
-0.628252,
-0.347257
],
[
-0.33747,
2.568065,
-3.445869
],
[
0.944167,
0.489875,
2.819891
]
] |
[] | null | null | null | null | null | null | 7.141508
| 3.062128
| null |
CO_7614393572399692549578318
|
7614393572399692549578318799716013280881882345239090915967511803822290943754811939743294586369430164335937855708394602436158185867373532554177573279304482
|
10808342782825875634439961313092571955897715263418270104766136788856739640927969071369047463651597420642377771919220243352224540596901704694033802656745690
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.59929,
2.99307,
8.9799
],
[
1.28707,
7.46786,
0.23695
],
[
4.79587,
4.02357,
2.49909
],
[
5.67708,
5.64774,
0.06497
],
[
0.77089,
-0.39378,
8.36055
],
[
0.52726,
9.00467,
5.25665
],
[
9.27272,
5.13523,
8.18003
],
[
1.51192,
3.83677,
2.56415
],
[
3.07808,
7.96083,
5.36123
],
[
8.74775,
3.21812,
6.19024
],
[
3.17903,
9.70089,
-0.11652
],
[
8.09144,
0.76192,
0.83373
],
[
0.76897,
1.51944,
0.94437
],
[
7.00628,
7.13008,
8.976
],
[
1.06882,
6.89412,
3.31414
],
[
5.56026,
3.71765,
5.51813
],
[
1.12057,
1.83273,
4.88185
],
[
4.0669,
1.13515,
5.00739
],
[
4.59893,
6.08165,
7.38168
],
[
5.39814,
1.25871,
2.22239
],
[
3.85752,
6.93699,
6.13414
],
[
-0.21357,
2.28245,
5.97966
],
[
0.59116,
7.12809,
1.6779
],
[
6.99307,
0.50937,
2.06555
],
[
8.26689,
6.37546,
8.45723
],
[
6.20916,
3.93008,
8.93405
],
[
4.42457,
1.00317,
3.54669
],
[
5.49405,
4.24357,
3.84471
],
[
3.76169,
9.41968,
5.0435
],
[
5.04,
5.23623,
1.36301
],
[
0.93013,
2.70866,
3.54286
],
[
-0.03625,
7.66462,
4.25579
],
[
0.39768,
8.15513,
9.23043
],
[
7.75079,
2.31355,
0.16572
],
[
3.1219,
4.20156,
2.64758
],
[
1.01465,
3.15205,
1.12798
],
[
0.9317,
5.18291,
3.35313
],
[
9.45667,
0.71877,
1.45696
],
[
2.8927,
8.0323,
0.26453
],
[
2.10651,
0.76407,
1.35598
],
[
7.64162,
9.28991,
-0.6891
],
[
3.98596,
5.70325,
8.89037
],
[
4.43929,
4.61286,
6.44535
],
[
-0.16392,
-0.20208,
7.04418
],
[
4.68314,
0.5278,
0.9658
],
[
0.84116,
5.66582,
9.06619
],
[
5.38809,
2.79462,
1.63818
],
[
9.06665,
4.63686,
-0.44745
],
[
5.01173,
2.14859,
5.69108
],
[
1.77339,
8.53341,
6.12775
],
[
0.54463,
0.34119,
4.5583
],
[
9.24522,
4.68991,
6.60935
],
[
2.43204,
-0.15154,
8.781
],
[
2.67018,
1.8018,
5.42729
],
[
0.14784,
0.85157,
9.23308
],
[
7.25909,
3.56522,
5.36076
],
[
2.53584,
7.35761,
3.91169
],
[
6.12344,
6.86395,
7.60974
],
[
6.88599,
6.68841,
0.53164
],
[
7.86844,
2.44577,
7.38034
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3191"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1131337490329230676437384
|
11313374903292306764373843085195358659614330605470427576829979863173965870066756765367019731295558256040174244738493246068410517966761634195130564137975944
| 2025-04-16T16:46:19
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.444781
|
[
[
2.739397,
1.986076,
-1.669257
],
[
-0.850296,
0.244252,
-1.18726
],
[
-1.217271,
1.272276,
3.843496
],
[
-0.872731,
-2.968824,
-2.148152
],
[
0.433813,
-2.063163,
-2.031957
],
[
0.420326,
0.961593,
-1.623549
],
[
3.857453,
1.018847,
-1.011637
],
[
0.089814,
2.640671,
3.836095
],
[
-0.434033,
0.671284,
-1.621193
],
[
-2.336685,
0.347067,
-3.188592
],
[
-2.886661,
-0.743056,
-1.159372
],
[
2.70375,
-0.657984,
-1.604129
],
[
-4.870377,
2.710916,
-1.248793
],
[
-0.130275,
0.670021,
0.182388
],
[
-1.393939,
1.333531,
-0.324152
],
[
2.92788,
-1.755909,
0.681995
],
[
3.780515,
0.679537,
2.784428
],
[
-1.347002,
0.300612,
1.111001
],
[
-3.143592,
0.336632,
-1.389816
],
[
-0.977179,
-1.098946,
2.787133
],
[
3.563069,
-3.424097,
3.690389
],
[
-0.646927,
-1.743001,
-0.506827
],
[
-0.945235,
-0.729835,
4.090246
],
[
-2.182744,
0.246627,
-1.389467
],
[
-2.353253,
-0.022686,
-1.017365
],
[
-1.407297,
0.308938,
-0.749936
],
[
1.529848,
-0.315848,
-0.563514
],
[
-0.382395,
-0.241643,
-5.961066
],
[
-0.318209,
1.187837,
-0.646981
],
[
-0.101306,
1.515541,
0.586535
],
[
0.382362,
2.108484,
-3.737143
],
[
-1.796611,
0.788783,
0.735283
],
[
0.710612,
2.706768,
-0.257943
],
[
-0.395031,
-2.904814,
2.251341
],
[
0.328682,
-2.848298,
-1.184078
],
[
0.113513,
-1.399257,
-1.947892
],
[
1.572347,
0.550516,
0.086709
],
[
-0.905332,
-0.116188,
-1.647755
],
[
2.987299,
1.259399,
0.162389
],
[
4.466124,
-2.816079,
-0.861366
],
[
-0.464244,
1.197471,
2.405258
],
[
-0.17066,
0.173718,
-0.239958
],
[
0.139382,
1.604531,
2.82137
],
[
2.509951,
0.281139,
-1.368516
],
[
0.610234,
2.090095,
1.370889
],
[
-1.140258,
-3.501084,
-1.401822
],
[
0.825128,
-1.595282,
-1.060323
],
[
-0.844123,
-1.761838,
-0.630142
],
[
-1.861091,
-2.479502,
-0.026202
],
[
1.830577,
0.365107,
1.000759
],
[
-2.063651,
-3.680622,
0.679024
],
[
-0.8381,
3.192943,
3.407564
],
[
-2.310787,
0.854984,
0.499516
],
[
-0.862278,
-0.512831,
-0.931387
],
[
1.381332,
-1.437673,
1.906645
],
[
1.424154,
0.974362,
-0.198552
],
[
-0.078949,
1.818843,
0.667849
],
[
0.634492,
-0.495396,
0.132157
],
[
2.365629,
3.265273,
1.775832
],
[
-1.80748,
-0.383706,
3.042571
]
] |
[] | null | null | null | null | null | null | 6.167566
| 2.959728
| null |
CO_3996506009142165540083010
|
3996506009142165540083010654689300037963053742164877907208673108493072133449432819329263881228689137019742444616068371942517163312742867653271376443690415
|
9770205067554639892619497292330077118786387889052751488321804992667476089453371757932702413685684538907639203721506603499295663622338329567588461353092750
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.10637,
2.73216,
9.42789
],
[
0.99835,
7.57507,
0.70807
],
[
4.20945,
4.12305,
2.61262
],
[
5.24724,
5.49837,
-0.00009
],
[
0.18291,
-0.40961,
9.28968
],
[
-0.09192,
8.7653,
5.79798
],
[
8.81195,
4.95872,
9.1
],
[
1.12755,
3.85137,
3.13337
],
[
2.811,
7.97574,
5.44507
],
[
8.63194,
3.06552,
6.93591
],
[
2.85031,
9.62283,
0.40605
],
[
7.54525,
0.70113,
1.34441
],
[
0.43315,
1.41489,
1.66104
],
[
6.64757,
7.13649,
9.10348
],
[
0.85534,
6.70483,
3.62103
],
[
5.56026,
3.71765,
5.51813
],
[
0.79947,
1.83782,
5.598
],
[
3.94527,
0.99196,
5.25468
],
[
4.56404,
6.14189,
7.33011
],
[
4.97582,
1.12446,
2.29463
],
[
3.27727,
7.04024,
6.57746
],
[
0.11667,
2.68087,
6.84613
],
[
0.71939,
7.65999,
2.23045
],
[
6.59687,
0.7675,
2.68041
],
[
8.07813,
6.37873,
9.12737
],
[
5.8399,
3.69431,
9.41127
],
[
3.9409,
0.83237,
3.61091
],
[
4.90896,
4.329,
4.19458
],
[
3.9923,
9.12639,
5.21684
],
[
4.51154,
4.92022,
1.27305
],
[
0.93602,
2.97769,
4.55712
],
[
-0.13907,
7.46284,
4.73161
],
[
0.12518,
8.59059,
-0.22495
],
[
7.2384,
2.08044,
0.45475
],
[
2.62346,
4.61559,
3.01561
],
[
0.3888,
3.00715,
2.06148
],
[
0.16406,
5.21257,
3.36614
],
[
9.09576,
0.7223,
2.06631
],
[
2.50222,
8.02436,
0.56422
],
[
1.81429,
0.83394,
1.98792
],
[
7.34567,
9.24289,
-0.404
],
[
3.91621,
5.35728,
8.64246
],
[
4.96494,
4.93886,
6.32212
],
[
9.1428,
8.8969,
6.96694
],
[
4.5103,
0.01901,
1.09084
],
[
0.67487,
6.15353,
0.16681
],
[
4.50685,
2.65669,
2.07345
],
[
8.60473,
4.41813,
0.18325
],
[
5.08546,
2.17443,
5.65568
],
[
1.46928,
8.67913,
6.03411
],
[
0.01784,
0.50913,
5.36436
],
[
9.14897,
4.43335,
7.5151
],
[
1.98634,
-0.40273,
9.30567
],
[
2.5191,
1.56925,
5.92997
],
[
-0.00376,
1.56043,
-0.04462
],
[
7.17142,
3.38048,
5.91557
],
[
2.39133,
6.85335,
4.19758
],
[
5.74196,
7.21088,
7.71729
],
[
6.07764,
6.77837,
0.17131
],
[
7.84159,
2.16979,
7.98222
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3689"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1131678095361070241466958
|
11316780953610702414669583555233431284576671261983923199612935587975728608537642325515425805708737092238112431481759443796178114676316094243465792949854450
| 2025-04-16T18:38:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.862182
|
[
[
0.585047,
5.755955,
2.382586
],
[
1.050012,
0.17859,
-0.478644
],
[
2.219804,
0.175403,
1.135365
],
[
-0.819358,
0.591533,
-2.970436
],
[
0.365175,
1.265247,
1.834556
],
[
0.328554,
0.496757,
-2.995065
],
[
0.303408,
-0.978663,
-0.024707
],
[
1.412164,
-0.804337,
-4.321384
],
[
2.52072,
-0.048328,
-2.046863
],
[
-1.548137,
0.848655,
1.503159
],
[
-2.844557,
-1.818727,
-1.537493
],
[
0.671148,
0.769281,
1.981732
],
[
1.799382,
-0.839658,
0.610563
],
[
3.045748,
0.724992,
-4.935401
],
[
0.895619,
-2.575012,
-2.558851
],
[
-4.688393,
-0.325523,
-2.359284
],
[
0.262464,
-0.491712,
0.455353
],
[
3.178897,
2.077742,
-0.636011
],
[
0.389767,
-2.426262,
-2.076748
],
[
-1.837556,
-1.176013,
1.804463
],
[
-0.013117,
1.907409,
0.097407
],
[
1.03574,
0.207401,
-2.06943
],
[
1.029217,
1.471007,
-3.692558
],
[
0.312609,
-0.755873,
0.312798
],
[
-0.363893,
-1.50088,
0.025323
],
[
0.658691,
-2.209267,
-0.21492
],
[
0.154071,
0.428492,
-1.828177
],
[
-1.656161,
0.832938,
-3.382197
],
[
-2.323653,
-1.518077,
1.405443
],
[
-2.464473,
-1.415358,
2.147789
],
[
-1.352963,
-2.351969,
4.72899
],
[
-1.453679,
2.748871,
4.997925
],
[
-0.298937,
-1.421612,
0.532071
],
[
-1.009154,
0.55292,
-0.59994
],
[
3.822897,
1.421936,
-1.152058
],
[
0.0977,
0.74569,
-0.014593
],
[
0.193383,
-0.388654,
1.163664
],
[
-0.830382,
-0.439808,
0.584112
],
[
-1.143365,
1.880482,
-0.107302
],
[
-0.241743,
1.053009,
-0.433801
],
[
-0.747329,
-1.051317,
-0.247979
],
[
0.256354,
0.369459,
2.487674
],
[
-1.925328,
2.305308,
2.168404
],
[
1.512477,
-0.677646,
-0.583956
],
[
2.23246,
0.333306,
1.51107
],
[
-0.554341,
0.557677,
0.630812
],
[
-0.51947,
1.66914,
1.059034
],
[
-0.608392,
0.629386,
-0.839031
],
[
-1.761341,
-2.624567,
0.918972
],
[
-0.098498,
-1.012847,
0.415858
],
[
-1.473913,
-1.44519,
2.156916
],
[
1.068313,
1.89583,
1.120809
],
[
-1.741023,
-0.612229,
-0.256962
],
[
-2.15768,
0.263491,
0.993092
],
[
1.467407,
-0.087549,
-0.5309
],
[
4.840033,
-1.040749,
-0.312292
],
[
0.171724,
0.245842,
2.06093
],
[
0.712808,
1.914445,
1.959653
],
[
-1.915737,
-2.610547,
1.506831
],
[
-0.216184,
-1.665511,
-3.487555
]
] |
[] | null | null | null | null | null | null | 6.256997
| 2.711322
| null |
CO_7937279397575896358306092
|
7937279397575896358306092879933548254570064995296962149029881475865281620003321288315461193100463129533697297139870954494692831164300303130019248589148819
|
12529977641697139085908046389618556451561272468691910213332476386867102002548027480709628739255153892959171571085415955028508980848090344759801998944303919
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.78846,
2.89957,
9.0976
],
[
0.40251,
7.96791,
0.38979
],
[
3.7264,
4.17045,
2.70737
],
[
4.96299,
5.79203,
0.25794
],
[
-0.11604,
0.02989,
8.76452
],
[
-0.20742,
9.43765,
5.42255
],
[
8.43997,
5.26744,
8.84133
],
[
0.5494,
4.49666,
3.14155
],
[
2.54584,
8.23006,
5.44272
],
[
8.20567,
3.44931,
6.44509
],
[
2.35177,
0.27354,
0.74464
],
[
7.17705,
0.97866,
0.87781
],
[
9.88318,
1.96358,
0.88795
],
[
6.461,
7.87366,
-0.54567
],
[
0.45925,
7.62963,
3.35035
],
[
5.56026,
3.71765,
5.51813
],
[
0.64248,
2.45889,
5.3181
],
[
3.64368,
1.21833,
5.13867
],
[
4.23958,
6.11138,
7.32767
],
[
4.56243,
1.46156,
2.03297
],
[
3.11636,
6.80838,
6.21236
],
[
9.61795,
2.61168,
6.35925
],
[
9.79022,
8.01017,
1.59488
],
[
6.14526,
1.33231,
2.0826
],
[
7.95651,
7.17192,
-0.64987
],
[
6.06934,
4.81031,
-0.39425
],
[
3.94536,
1.00848,
3.54184
],
[
4.7113,
4.07784,
4.116
],
[
3.85479,
-0.32135,
5.67453
],
[
4.45932,
5.41761,
1.70376
],
[
0.12942,
3.73431,
4.40404
],
[
9.37462,
8.1072,
3.94381
],
[
9.46454,
8.46621,
8.80134
],
[
6.82063,
2.06028,
-0.22525
],
[
2.11959,
4.09998,
3.1729
],
[
0.04655,
3.48653,
1.91529
],
[
0.19669,
6.025,
2.97174
],
[
8.62521,
1.225,
1.55831
],
[
2.06904,
8.33793,
0.44574
],
[
1.2284,
1.04432,
1.68251
],
[
6.94785,
9.3933,
-0.39686
],
[
3.5743,
5.38156,
8.61543
],
[
5.13104,
4.88189,
6.4804
],
[
9.00309,
-0.06706,
6.9545
],
[
3.89198,
0.56209,
0.79569
],
[
0.33233,
6.45102,
-0.31149
],
[
4.02622,
2.91641,
1.62762
],
[
8.491,
4.39552,
-0.22508
],
[
5.00794,
2.20876,
5.65348
],
[
1.2956,
9.11298,
6.02032
],
[
0.21417,
0.95966,
4.78597
],
[
8.41094,
4.85936,
7.21044
],
[
1.57321,
0.23888,
9.07576
],
[
2.3542,
2.22974,
5.3346
],
[
9.13678,
1.24605,
9.19653
],
[
7.08534,
3.81903,
5.25854
],
[
2.01783,
7.81891,
3.81081
],
[
5.45917,
7.03526,
7.78044
],
[
5.4787,
7.41308,
0.5466
],
[
7.20543,
2.80773,
7.6163
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8126"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1132051890766409611060284
|
11320518907664096110602842973059799420277059590312425942766199949749177326774419776951245466951281217594288650165937098419204323235030505161459524900519102
| 2025-04-16T18:34:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.204638
|
[
[
2.120537,
-2.06698,
-3.377131
],
[
0.082701,
3.01887,
3.192227
],
[
-3.064452,
-1.475614,
0.765123
],
[
0.112066,
0.017254,
-2.457115
],
[
-0.046129,
-0.210228,
0.554911
],
[
3.271753,
2.416746,
-2.758202
],
[
2.60417,
1.895531,
-2.151972
],
[
1.625481,
2.723316,
-3.586905
],
[
-2.163044,
-2.878456,
3.825116
],
[
-3.753992,
1.858505,
0.385328
],
[
1.544888,
-2.455076,
1.095734
],
[
1.798775,
-0.933897,
-1.202119
],
[
0.983617,
-1.810529,
-1.54476
],
[
2.162295,
-2.241616,
1.621698
],
[
1.189655,
-2.239889,
-0.316888
],
[
1.198845,
-1.684879,
2.133434
],
[
0.396005,
2.383353,
0.490281
],
[
1.334046,
2.305399,
-0.356044
],
[
-2.260539,
0.067237,
-2.596237
],
[
-1.003279,
1.533215,
0.459164
],
[
2.149999,
1.108093,
1.158547
],
[
1.427547,
-2.024409,
-1.781478
],
[
1.603483,
-0.06532,
-2.621376
],
[
-0.366092,
-0.350376,
1.888739
],
[
-3.093861,
2.170942,
1.165255
],
[
-3.53512,
3.301524,
0.725171
],
[
-1.771914,
-2.167356,
2.435964
],
[
-0.319981,
0.152416,
-1.683891
],
[
1.725816,
0.021317,
-1.570462
],
[
1.210566,
-0.494074,
1.666105
],
[
-3.352966,
-2.904913,
2.844559
],
[
-0.568775,
-0.700045,
-0.458528
],
[
-0.760117,
-1.363681,
0.988515
],
[
1.443687,
-2.31443,
0.904835
],
[
2.149452,
-0.477588,
-1.859528
],
[
-0.240988,
2.123097,
1.171548
],
[
-1.405377,
2.48535,
0.613897
],
[
2.890701,
1.202075,
-1.316049
],
[
-2.137912,
-3.213081,
-0.076594
],
[
-3.951212,
3.389937,
3.023521
],
[
-0.297086,
-0.696081,
-1.325152
],
[
0.48231,
-1.11313,
-0.85013
],
[
0.220377,
-1.089331,
0.480364
],
[
-1.5797,
0.143842,
1.00425
],
[
1.715042,
-0.505568,
-1.079991
],
[
-1.013266,
-3.346191,
-1.010867
],
[
-0.601439,
2.841989,
-0.098951
],
[
-0.923553,
-0.631551,
0.081067
],
[
-0.312123,
0.820241,
0.200143
],
[
-0.851159,
-0.722116,
-3.197583
],
[
0.173485,
-1.818027,
0.648981
],
[
1.054681,
-0.123238,
1.355962
],
[
-0.685266,
1.594455,
-1.266445
],
[
-1.004947,
-0.625735,
1.526523
],
[
-0.865001,
1.029573,
0.268244
],
[
0.464912,
1.295358,
1.365523
],
[
-0.854137,
0.914637,
-1.899562
],
[
-0.737553,
0.241613,
-1.017477
],
[
1.812175,
1.79284,
1.219585
],
[
2.538777,
-0.102915,
2.16126
]
] |
[] | null | null | null | null | null | null | 6.020418
| 2.81559
| null |
CO_7312967887047058234394079
|
7312967887047058234394079788963988491278558849429078837223444534399810370056011784308702906114737886034091369846992244405649687404005242565938115350811515
|
8690298900656666436913311370895462781684484498210463565194495665671617050614074054147351592211348292520203167397696574141451447787711335146242775992622861
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.09328,
3.27542,
-0.35622
],
[
0.79068,
7.22735,
1.03836
],
[
4.29096,
3.96089,
2.76172
],
[
4.88446,
5.40577,
0.2553
],
[
0.18855,
8.96828,
9.02476
],
[
-0.02013,
8.49797,
6.31801
],
[
8.4879,
4.75214,
9.18343
],
[
1.23486,
3.56755,
3.64676
],
[
2.85724,
8.09172,
5.71153
],
[
8.12765,
2.83597,
6.84024
],
[
2.51145,
9.32635,
0.73691
],
[
7.22747,
0.79184,
1.49598
],
[
0.17293,
1.3221,
1.93727
],
[
6.7678,
7.68902,
-0.45966
],
[
0.56884,
6.73611,
4.10197
],
[
5.56026,
3.71765,
5.51813
],
[
0.65954,
1.5558,
6.00266
],
[
3.76067,
1.12797,
5.67193
],
[
4.55099,
6.08678,
7.55656
],
[
4.78202,
1.03561,
2.66452
],
[
3.35491,
6.69993,
6.5119
],
[
9.69157,
2.43214,
6.75274
],
[
-0.03398,
7.29328,
2.71102
],
[
6.29379,
0.60162,
2.73342
],
[
7.78864,
6.17852,
9.13839
],
[
5.83125,
4.13953,
-0.30093
],
[
4.19002,
1.41122,
4.08009
],
[
5.33674,
4.26096,
4.00827
],
[
3.81907,
9.37352,
5.73861
],
[
3.89604,
4.95728,
1.44159
],
[
1.03298,
2.53099,
4.72462
],
[
9.65916,
7.17259,
5.01258
],
[
0.08782,
8.47105,
0.21615
],
[
6.71668,
2.03881,
0.56639
],
[
2.82254,
3.96462,
3.66112
],
[
0.79242,
2.75231,
2.23589
],
[
0.61831,
5.02623,
3.89619
],
[
8.67403,
0.86405,
2.26014
],
[
2.39345,
7.80463,
1.29162
],
[
1.55244,
0.32112,
2.11709
],
[
7.13578,
9.09929,
0.2474
],
[
3.68742,
5.52059,
8.86954
],
[
5.32496,
5.06335,
6.48761
],
[
9.31096,
8.57143,
7.34276
],
[
3.97259,
-0.01418,
1.83439
],
[
0.41465,
5.96365,
0.20664
],
[
4.66027,
2.49976,
2.00152
],
[
8.46491,
4.05345,
0.19879
],
[
4.72398,
2.38577,
6.15927
],
[
1.60623,
8.6368,
6.78327
],
[
-0.1821,
0.19242,
5.87776
],
[
8.28008,
4.34503,
7.55419
],
[
1.84283,
8.68939,
9.09556
],
[
2.28786,
1.45213,
6.21167
],
[
0.15602,
1.16901,
0.2465
],
[
7.14545,
2.97116,
5.42671
],
[
2.11507,
7.21446,
4.55574
],
[
5.61605,
7.23552,
8.06121
],
[
5.85179,
6.65118,
0.49752
],
[
6.80918,
2.27897,
7.85345
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4214"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1133625491981060057505720
|
11336254919810600575057200372598194780059378765944397524757243762033204947262398898978433816217996965486805853262063836222846860401988046763514765405949331
| 2025-04-16T17:55:53
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.312439
|
[
[
0.713696,
-0.463266,
2.014991
],
[
0.809715,
-0.297972,
0.02597
],
[
-1.166188,
-1.10549,
-1.138971
],
[
-2.583777,
-1.203637,
1.454693
],
[
3.313951,
2.852665,
3.116285
],
[
-3.801134,
-2.603073,
-1.93244
],
[
-0.349273,
0.741228,
7.834623
],
[
-1.829549,
-2.639641,
-0.964097
],
[
0.068354,
-0.150372,
3.475933
],
[
-1.699082,
4.067087,
-2.607484
],
[
-1.282227,
4.05051,
-1.349526
],
[
3.61008,
-0.10782,
-1.525724
],
[
-2.083643,
-0.106776,
-1.263631
],
[
1.741763,
5.427741,
-3.401917
],
[
-1.914683,
-1.375477,
-0.248903
],
[
1.300203,
1.625192,
0.678286
],
[
-1.136523,
-2.012514,
2.302235
],
[
4.38165,
-0.706717,
-0.407775
],
[
0.35145,
1.399799,
1.761201
],
[
-0.500389,
3.667796,
-0.241579
],
[
-0.327907,
1.487329,
-0.335719
],
[
4.663891,
-2.513237,
-2.045824
],
[
0.974278,
-0.490121,
-0.167685
],
[
-0.357972,
-0.63478,
0.914027
],
[
-0.881427,
0.151966,
-0.16525
],
[
0.651381,
-2.015969,
-0.281755
],
[
-2.634886,
-0.328983,
1.482408
],
[
-1.689871,
-0.744845,
-1.393434
],
[
-1.820469,
0.812872,
-0.042115
],
[
2.492005,
1.318961,
-2.325676
],
[
-1.169231,
0.249393,
-0.527029
],
[
-1.045689,
1.573488,
1.399115
],
[
-1.112361,
-0.6836,
-1.397511
],
[
-0.426055,
1.228361,
-1.628888
],
[
3.22239,
0.878895,
0.474704
],
[
0.742177,
0.825822,
1.212119
],
[
1.834564,
1.184225,
-0.391137
],
[
-2.29862,
-0.578362,
0.322533
],
[
-2.211228,
-3.913337,
0.088823
],
[
2.876718,
0.096666,
1.027614
],
[
-0.304638,
0.297422,
0.846143
],
[
1.556042,
0.324326,
0.396898
],
[
0.32642,
-0.142876,
-0.216676
],
[
-0.068728,
-0.227886,
-0.178554
],
[
0.246241,
-1.527528,
0.593902
],
[
0.433782,
-0.084466,
0.899734
],
[
0.927448,
0.075723,
2.42436
],
[
-0.539482,
1.099887,
-3.516004
],
[
-1.652922,
-3.192585,
1.016891
],
[
6.984693,
-1.642804,
0.712901
],
[
0.92536,
4.8982,
-1.202468
],
[
-0.447784,
-3.899337,
-6.069229
],
[
-2.234877,
-0.462271,
-2.762278
],
[
-1.989075,
-0.509338,
-1.367134
],
[
1.699289,
-2.063228,
0.220543
],
[
-0.973125,
0.154963,
0.205566
],
[
-0.594288,
-0.490594,
-1.359485
],
[
0.122269,
-0.843719,
1.889531
],
[
-0.903767,
-1.108474,
0.223776
],
[
-2.932408,
0.367149,
3.430418
]
] |
[] | null | null | null | null | null | null | 7.877355
| 2.957775
| null |
CO_5448573599777856757658456
|
5448573599777856757658456709643567654528274490260857443382875115185599797860676209337232445461822318084973998730827061306095200861677757812883796645296272
|
3673443635023820757423365802752059337388393070948743211789829763958366744012645355969842305241775972209043513798258583983003414696262122036388941360432508
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.94638,
3.35098,
-0.3064
],
[
0.20666,
7.87167,
1.30817
],
[
3.99577,
4.16712,
2.96768
],
[
4.44325,
5.50425,
0.21047
],
[
9.31199,
-0.38953,
9.24559
],
[
-0.10458,
9.10776,
6.32607
],
[
8.74472,
5.53799,
-0.43811
],
[
0.81652,
4.2847,
3.76017
],
[
2.58775,
8.10028,
5.70084
],
[
8.24619,
3.27014,
7.32406
],
[
2.03738,
0.01588,
1.4086
],
[
6.83747,
0.60202,
1.38328
],
[
9.6912,
1.81971,
1.59741
],
[
6.16757,
7.30742,
-0.33003
],
[
0.31367,
7.29286,
4.1209
],
[
5.56026,
3.71765,
5.51813
],
[
0.74835,
2.16698,
6.11663
],
[
3.45253,
1.17408,
5.50387
],
[
3.95475,
5.70377,
7.36402
],
[
4.35337,
1.07016,
2.50335
],
[
3.09921,
6.58443,
6.28918
],
[
9.53945,
2.63801,
6.81822
],
[
9.5811,
7.87348,
2.43993
],
[
5.84706,
0.54193,
2.61419
],
[
7.61361,
6.64745,
-0.34572
],
[
5.7189,
4.58004,
-0.2806
],
[
3.69619,
0.72885,
3.91286
],
[
5.25857,
4.59875,
4.10414
],
[
3.73727,
9.32112,
5.58628
],
[
3.57866,
5.05611,
1.63121
],
[
0.94545,
3.3568,
5.12693
],
[
9.44593,
7.69492,
4.99405
],
[
9.41121,
8.86321,
0.01683
],
[
6.51407,
1.98433,
0.53792
],
[
2.31969,
4.11685,
3.34217
],
[
-0.05181,
3.34894,
2.61064
],
[
-0.05447,
5.61356,
4.06979
],
[
8.34712,
1.02473,
2.0934
],
[
1.90199,
8.37838,
1.50736
],
[
0.82986,
0.83735,
2.28544
],
[
6.60697,
8.98546,
-0.09206
],
[
3.07466,
5.15121,
8.73624
],
[
4.67609,
4.45077,
6.69181
],
[
8.82843,
9.2359,
7.17386
],
[
3.50543,
0.65724,
1.19932
],
[
0.02968,
6.40336,
0.62358
],
[
4.23141,
2.72712,
2.13868
],
[
8.16513,
4.19923,
0.58701
],
[
4.76407,
2.37185,
5.27393
],
[
1.24052,
8.56493,
6.76104
],
[
0.15301,
0.52425,
5.84769
],
[
8.92887,
4.7118,
8.11733
],
[
1.44142,
0.3195,
-0.04802
],
[
2.43166,
1.90189,
6.57366
],
[
9.25168,
1.75495,
-0.09599
],
[
7.21105,
3.67472,
5.97784
],
[
1.88607,
7.73079,
4.31536
],
[
5.12187,
6.75515,
7.9785
],
[
5.09511,
6.93772,
0.7659
],
[
7.2879,
2.29399,
8.09898
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7125"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.