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_9900132363420570852931055
|
9900132363420570852931055165685249727133156433347094855206146189103504392692212724863963537271787401155840863291245097904516539453445456502151779286986569
| 2025-04-16T15:43:08
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.230385
|
[
[
3.607642,
-2.206831,
-1.743173
],
[
-1.010814,
-1.708704,
-2.017787
],
[
-2.672179,
0.277236,
0.167068
],
[
0.362403,
-0.046056,
-2.880822
],
[
-0.614056,
1.539372,
3.708854
],
[
3.971923,
4.102439,
-2.329219
],
[
2.003751,
0.606267,
-1.272979
],
[
-2.079102,
-0.382807,
1.764731
],
[
-0.257262,
1.609064,
2.634349
],
[
2.957989,
0.68556,
-4.112134
],
[
3.541412,
2.349234,
4.48894
],
[
-0.069295,
1.68907,
2.45836
],
[
-2.869572,
-3.292197,
0.716772
],
[
-0.946871,
0.205927,
4.621961
],
[
-4.052078,
-1.085295,
-0.461576
],
[
4.149691,
0.811149,
0.283792
],
[
-0.83598,
-2.247352,
1.413361
],
[
-1.525408,
-0.932207,
-2.314337
],
[
2.727975,
-0.355805,
2.77136
],
[
0.870011,
-1.762982,
3.214235
],
[
0.820066,
-1.206627,
-0.217818
],
[
-0.818694,
0.600108,
1.244616
],
[
0.518626,
2.057874,
-0.133229
],
[
3.5813,
1.399799,
-1.293384
],
[
3.156816,
-1.926197,
-0.353742
],
[
-3.527639,
2.368049,
0.645854
],
[
-0.903009,
-0.463181,
-1.182027
],
[
0.189454,
-1.257754,
1.966878
],
[
-0.61204,
-0.674332,
-0.27966
],
[
-1.016804,
-0.397816,
1.737211
],
[
2.041688,
0.796603,
-3.919405
],
[
0.4679,
-1.904375,
-2.400777
],
[
-1.44685,
-1.736206,
0.968339
],
[
0.461732,
1.109845,
1.13203
],
[
1.673364,
-0.61651,
0.411782
],
[
0.770443,
0.089056,
1.244422
],
[
0.53691,
-0.013153,
0.48873
],
[
-0.720183,
-0.013948,
-0.873488
],
[
0.387309,
-2.4215,
0.650848
],
[
-1.353507,
1.175633,
0.866368
],
[
0.739654,
-0.849138,
-1.083491
],
[
0.976409,
0.602023,
-2.39183
],
[
-2.159554,
0.933855,
-0.122996
],
[
0.182321,
-1.085636,
1.834441
],
[
-3.439504,
-1.579836,
-4.435383
],
[
-1.952405,
1.03895,
0.87911
],
[
0.764698,
0.335641,
-0.694563
],
[
-1.252765,
0.04971,
-1.20229
],
[
0.402181,
1.63119,
1.660493
],
[
0.018727,
0.352482,
-0.39199
],
[
0.616207,
-1.31842,
0.007316
],
[
-0.455856,
-0.83034,
1.388882
],
[
0.142318,
2.005297,
-3.037672
],
[
-2.356125,
0.547906,
1.281648
],
[
0.977993,
-0.387766,
-3.409892
],
[
-2.060701,
-0.272048,
0.085193
],
[
-0.172772,
1.166508,
0.596184
],
[
-3.38603,
-0.999801,
-3.333958
],
[
0.508049,
1.532018,
-0.282248
],
[
0.452408,
0.299554,
0.860138
]
] |
[] | null | null | null | null | null | null | 6.181511
| 2.816546
| null |
CO_8792882236015282353168364
|
8792882236015282353168364259677819906342111433703281719278606062325180253707737766283895316907858151964792724551949206677922379458096255564766373974186041
|
9243301273855587084894500040980171146692554818821255165014111554616318112465803694605794074735828457762620137586887999300297726826794719200251098340333063
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.48798,
3.34629,
-0.32332
],
[
1.41694,
7.60964,
0.14026
],
[
4.59689,
4.30189,
2.71054
],
[
5.48353,
5.71294,
0.28012
],
[
0.31972,
-0.41168,
8.49927
],
[
-0.09651,
8.77197,
5.34144
],
[
9.02835,
4.91448,
8.96776
],
[
1.36838,
4.06671,
3.02702
],
[
2.94935,
7.9534,
5.28915
],
[
8.2202,
3.04989,
6.90449
],
[
2.9503,
0.05853,
0.18717
],
[
7.78744,
0.61883,
1.11099
],
[
0.71948,
1.7851,
1.16954
],
[
6.82689,
7.16462,
8.97744
],
[
1.22624,
7.0225,
3.26967
],
[
5.56026,
3.71765,
5.51813
],
[
0.77158,
2.02459,
5.31846
],
[
4.03244,
1.0691,
5.21236
],
[
4.46731,
6.08157,
7.40857
],
[
5.13007,
1.28613,
2.17285
],
[
3.43479,
6.99444,
6.54864
],
[
9.69154,
2.2482,
6.22894
],
[
1.02504,
7.42232,
1.71002
],
[
6.49241,
0.36663,
2.26215
],
[
8.0681,
6.24512,
8.92273
],
[
6.39715,
4.37516,
-0.09645
],
[
4.69735,
0.95079,
3.74792
],
[
5.32056,
4.61253,
4.10223
],
[
3.93591,
9.3108,
5.32456
],
[
4.86114,
5.5093,
1.6914
],
[
0.56564,
3.41982,
4.55716
],
[
-0.13516,
7.67148,
4.22148
],
[
0.26739,
8.06033,
8.92761
],
[
7.16814,
1.84406,
0.19397
],
[
2.92817,
4.37481,
2.95609
],
[
0.94767,
3.30115,
1.61628
],
[
0.63166,
5.50512,
3.10643
],
[
9.33951,
1.08441,
1.7225
],
[
2.89772,
8.28352,
-0.03551
],
[
2.03925,
0.81109,
1.31756
],
[
7.63307,
9.15786,
-0.38904
],
[
3.94911,
5.44331,
8.99863
],
[
5.36294,
4.80025,
6.75067
],
[
9.20144,
9.25958,
6.30918
],
[
4.45662,
0.59224,
0.95872
],
[
0.71092,
5.48111,
9.47183
],
[
4.93076,
2.87819,
2.09347
],
[
8.94872,
4.22416,
0.07716
],
[
4.95331,
2.23717,
5.77394
],
[
1.45492,
8.36324,
5.92188
],
[
0.12982,
0.50517,
5.01731
],
[
8.95489,
4.45831,
7.37396
],
[
1.97514,
-0.18414,
8.69005
],
[
2.51772,
1.67565,
5.0481
],
[
-0.32788,
0.80071,
9.66015
],
[
7.298,
3.48116,
5.5862
],
[
2.73744,
7.10306,
3.88616
],
[
5.78235,
7.18837,
7.84337
],
[
6.45448,
6.94903,
0.37384
],
[
7.22705,
2.37016,
7.9619
]
] |
[
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_4339"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9898520253233554621340326
|
989852025323355462134032676389966129040130356052469006434307734881021146815635150786673859879029281857918833004215014677679675486757308628338219375104937
| 2025-04-16T18:21:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.00492
|
[
[
3.675796,
-4.197665,
-2.01099
],
[
-2.200653,
0.461138,
-2.337874
],
[
1.622044,
0.212082,
-0.195094
],
[
-0.232542,
1.226938,
1.056132
],
[
1.326627,
-0.715755,
1.608958
],
[
-0.016461,
-0.036924,
2.577302
],
[
-0.313723,
-0.732673,
-3.526985
],
[
-0.462672,
1.509797,
-0.258438
],
[
2.415563,
-2.050448,
-3.866851
],
[
-5.232378,
-5.06817,
-1.379636
],
[
1.739815,
0.602419,
0.105679
],
[
-0.339006,
-0.782866,
1.536071
],
[
-1.888874,
-1.50817,
-2.262136
],
[
-3.308196,
2.258638,
-0.330822
],
[
1.847776,
-4.153255,
-0.161407
],
[
1.084342,
1.482467,
0.703502
],
[
-0.494452,
0.581415,
0.271198
],
[
1.853905,
0.534681,
-2.462304
],
[
2.986097,
-1.73188,
2.663089
],
[
2.278516,
1.194753,
1.592832
],
[
-2.563936,
1.689987,
-0.758367
],
[
1.980484,
0.301284,
-1.232905
],
[
-1.154712,
-0.352718,
0.705365
],
[
1.668084,
-0.805232,
-2.643954
],
[
4.000861,
-2.902612,
0.179423
],
[
-3.245779,
1.5428,
-0.213715
],
[
-2.524233,
0.020358,
1.241096
],
[
0.222406,
-1.650304,
1.555029
],
[
-1.008848,
-0.763436,
0.166592
],
[
0.048037,
1.437588,
-0.933532
],
[
0.435362,
-0.940747,
0.745672
],
[
0.417285,
-0.416126,
-0.845937
],
[
1.61917,
-0.192317,
1.24359
],
[
1.312332,
-1.069172,
-0.568662
],
[
-1.362865,
0.020809,
0.824492
],
[
-1.132882,
1.615534,
0.743177
],
[
-0.884705,
1.197845,
-0.424599
],
[
-1.666438,
0.682287,
0.706709
],
[
0.798702,
-0.511777,
-0.158685
],
[
0.545263,
-1.252917,
1.679748
],
[
1.54346,
2.798981,
1.4826
],
[
1.722702,
-0.938422,
-1.763543
],
[
-0.780278,
-1.332284,
-2.063881
],
[
-1.696034,
0.033994,
-0.957668
],
[
-1.583963,
-1.660583,
-1.875548
],
[
0.249203,
1.064725,
2.175764
],
[
0.817171,
-2.782437,
-0.496434
],
[
-0.223351,
-0.33781,
-0.182558
],
[
0.306394,
2.420944,
0.61718
],
[
-0.285973,
0.827813,
1.760655
],
[
0.58274,
1.551431,
-0.871348
],
[
1.650446,
5.963279,
3.58674
],
[
-1.84659,
-0.251477,
-1.601459
],
[
-2.108306,
0.176237,
-0.060785
],
[
-1.029456,
2.767148,
-0.513004
],
[
1.030378,
-0.123053,
2.20456
],
[
-1.868435,
1.93299,
-0.792781
],
[
0.525349,
1.042159,
-0.044516
],
[
-0.829559,
-2.491117,
2.858559
],
[
-0.05497,
2.576306,
1.224466
]
] |
[] | null | null | null | null | null | null | 7.414009
| 2.675963
| null |
CO_5455153618648762430602865
|
5455153618648762430602865080017818925416024121770483803234605920324246733420374584315066499795109948835340518110381307439883452873081313236132416897294697
|
5990447076658857929524005217185966822586878586586619719645204709372808169622113145828285457800847880116671545984655291030567530439880854078563325526587714
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.05825,
3.53037,
9.30936
],
[
1.39319,
7.65059,
0.20115
],
[
4.33441,
4.53333,
2.86325
],
[
5.16627,
5.96154,
0.0584
],
[
0.66645,
-0.34019,
8.68288
],
[
0.08319,
8.96971,
5.19282
],
[
8.8392,
5.67488,
8.48161
],
[
1.33436,
4.07024,
3.06338
],
[
2.96027,
7.94845,
5.49395
],
[
8.49248,
3.34505,
6.55715
],
[
3.03685,
0.11996,
0.66663
],
[
7.51547,
1.27988,
0.8714
],
[
0.7318,
1.82828,
1.22108
],
[
6.47828,
7.55861,
8.75291
],
[
0.92579,
7.2071,
3.31834
],
[
5.56026,
3.71765,
5.51813
],
[
0.75152,
1.9208,
5.28862
],
[
3.91177,
0.93938,
5.3709
],
[
4.27643,
6.07454,
7.35146
],
[
4.95884,
1.45891,
2.44607
],
[
3.51409,
6.51316,
6.07253
],
[
9.64836,
2.27856,
6.14181
],
[
0.91466,
7.68681,
1.74514
],
[
6.61121,
1.34827,
2.39614
],
[
7.77606,
6.97575,
8.11699
],
[
5.71394,
4.23704,
9.38324
],
[
4.65468,
0.65348,
3.82499
],
[
5.22445,
4.82845,
4.19081
],
[
4.02038,
9.24185,
5.53443
],
[
4.69484,
5.42366,
1.55033
],
[
0.61385,
3.07742,
4.13301
],
[
9.63187,
7.67974,
3.87011
],
[
0.08211,
8.14291,
9.048
],
[
7.14399,
2.85234,
0.45137
],
[
2.83628,
4.53423,
3.31108
],
[
1.31209,
3.26412,
1.6117
],
[
0.62016,
5.5234,
3.227
],
[
9.21716,
1.16684,
1.16178
],
[
2.85598,
8.29129,
0.40826
],
[
1.95247,
0.87633,
1.60841
],
[
6.92946,
9.67033,
-0.69018
],
[
3.51507,
5.79612,
8.92374
],
[
5.23416,
4.75887,
6.92264
],
[
-0.13794,
-0.34357,
7.30157
],
[
4.46875,
0.78468,
1.10968
],
[
0.47351,
5.78459,
9.09249
],
[
4.48733,
3.02705,
2.40778
],
[
8.60184,
5.23838,
-0.29144
],
[
4.91148,
2.15134,
5.7744
],
[
1.51676,
8.44252,
5.69214
],
[
0.06236,
0.48746,
4.82323
],
[
8.81215,
4.78119,
6.87293
],
[
2.42544,
-0.27682,
8.97974
],
[
2.40782,
1.58138,
5.52785
],
[
0.33815,
0.95231,
9.52717
],
[
7.18235,
3.44977,
5.26709
],
[
2.56336,
7.18278,
3.96406
],
[
5.31677,
7.2959,
7.58958
],
[
6.12589,
7.35184,
0.02184
],
[
7.62525,
2.60411,
7.86118
]
] |
[
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_36"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9903857054703842888036109
|
9903857054703842888036109271017026243338525296245824162145652931005540089709425857529921301855379938289970839917650899531792578111254214354774551506622856
| 2025-04-16T16:09:32
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.895315
|
[
[
1.082783,
3.930103,
-3.197941
],
[
0.720413,
1.419346,
-0.277667
],
[
-1.253952,
3.858077,
2.387242
],
[
1.260692,
-0.002788,
3.358879
],
[
1.198126,
0.764869,
7.073752
],
[
0.455071,
-2.95478,
-2.541601
],
[
2.577166,
-4.200349,
2.985742
],
[
3.973488,
1.977916,
-3.707398
],
[
-0.898166,
-3.016077,
-0.68805
],
[
-2.293971,
-1.093386,
2.12868
],
[
2.125092,
2.486306,
-1.729693
],
[
-1.151431,
-0.746444,
-0.877072
],
[
4.604682,
-0.291463,
-0.371332
],
[
-1.331067,
1.371509,
1.175651
],
[
0.810888,
0.983721,
2.331438
],
[
-1.536601,
1.382733,
-1.016651
],
[
0.198407,
4.456513,
1.097148
],
[
2.414205,
0.717034,
1.632751
],
[
-0.826062,
-0.986451,
1.54522
],
[
-0.090719,
0.623499,
0.879578
],
[
-0.317461,
1.50302,
-1.139423
],
[
1.790312,
-0.598125,
-1.949347
],
[
0.981882,
-0.872227,
1.95521
],
[
-0.567624,
0.255416,
0.246378
],
[
-1.99574,
-0.169181,
0.275061
],
[
2.123351,
-1.499107,
0.196672
],
[
1.145353,
-0.896298,
-5.330146
],
[
2.9709,
-1.748601,
-0.413458
],
[
2.686425,
3.835649,
0.849982
],
[
-0.049202,
-0.189872,
1.675002
],
[
-0.394943,
-2.589783,
2.516383
],
[
2.773492,
1.234869,
0.168839
],
[
1.18963,
2.343611,
-2.441149
],
[
-0.800033,
-1.83106,
0.952431
],
[
-5.387167,
-1.13073,
0.140399
],
[
1.108035,
1.730907,
0.519823
],
[
-1.167945,
2.956718,
-0.23796
],
[
-3.131558,
-2.324874,
1.387634
],
[
-2.482768,
-4.42098,
1.658483
],
[
-2.903945,
1.462736,
1.324558
],
[
0.802365,
0.176047,
0.39872
],
[
-0.851291,
1.566813,
-5.658925
],
[
-0.241432,
0.01364,
1.948525
],
[
-0.837391,
-0.401335,
-1.443828
],
[
-0.479998,
-0.318167,
0.796616
],
[
0.248081,
-1.844106,
-2.220979
],
[
1.498599,
-4.2384,
-2.2871
],
[
-1.041511,
0.868327,
-1.440648
],
[
-0.723613,
-1.350731,
-0.526816
],
[
-2.706286,
1.424662,
0.353804
],
[
-0.937422,
-4.6419,
-1.15847
],
[
0.208914,
3.03611,
-0.247045
],
[
-0.171994,
1.166045,
-2.049732
],
[
-2.84729,
0.138204,
1.236217
],
[
-0.508644,
-0.337693,
-1.110367
],
[
0.447096,
1.345013,
2.541401
],
[
-2.299123,
-1.377504,
-1.410394
],
[
-1.407507,
-0.63786,
-2.138657
],
[
2.417412,
-1.884992,
-0.79128
],
[
-0.192085,
-0.438803,
0.679706
]
] |
[] | null | null | null | null | null | null | 7.215158
| 3.158798
| null |
CO_3078762045630280186460334
|
3078762045630280186460334147514053474797472080314744126051441848031247465160366174606257371067672231678589490826475524195809294288228558666428891999340603
|
11050810879595388851049430433745018523398937231046399034708748191424958021664292814014413909961955648928175428107474688423395079761897834948257489833993613
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.99357,
3.52856,
-0.43197
],
[
0.62498,
7.57999,
0.84994
],
[
4.01943,
4.32031,
2.75562
],
[
4.80381,
5.83981,
0.09683
],
[
-0.07674,
9.17955,
8.59532
],
[
-0.16116,
9.02152,
5.91291
],
[
8.3033,
5.29081,
8.94893
],
[
0.89329,
3.95303,
3.6371
],
[
2.56184,
7.95699,
5.70966
],
[
8.10081,
3.23193,
6.6664
],
[
2.36043,
9.59145,
0.65017
],
[
7.20859,
1.06982,
1.51809
],
[
0.05739,
1.6418,
1.64797
],
[
6.58044,
7.98402,
-0.44705
],
[
0.25578,
7.0437,
3.7041
],
[
5.56026,
3.71765,
5.51813
],
[
0.69573,
2.09388,
6.11224
],
[
3.54299,
1.18469,
5.7331
],
[
4.60495,
6.19213,
7.32997
],
[
4.50336,
1.30379,
2.69715
],
[
3.37943,
6.72997,
6.43703
],
[
9.50361,
2.43334,
6.89418
],
[
-0.10657,
7.83714,
2.29397
],
[
6.13976,
0.99402,
2.76073
],
[
7.58112,
6.67355,
9.09227
],
[
5.67051,
4.5803,
-0.4578
],
[
3.71228,
1.31373,
4.21037
],
[
4.69631,
4.61072,
4.2836
],
[
3.27517,
9.28589,
5.32196
],
[
4.0689,
5.26359,
1.40329
],
[
0.59842,
3.38202,
5.0539
],
[
9.11048,
7.71317,
4.50893
],
[
9.79235,
8.54477,
-0.4535
],
[
6.86784,
2.35393,
0.56492
],
[
2.57911,
4.49151,
3.41392
],
[
0.4275,
3.02732,
2.37744
],
[
0.16948,
5.38648,
3.67025
],
[
8.71165,
1.40385,
2.02313
],
[
2.30384,
8.05063,
0.83462
],
[
1.48721,
0.72677,
2.05547
],
[
6.87621,
9.51216,
0.04196
],
[
3.61172,
5.60261,
8.74827
],
[
5.5374,
5.1289,
6.44354
],
[
9.0492,
9.23781,
6.93104
],
[
3.95477,
0.42709,
1.42755
],
[
0.0645,
6.18144,
0.398
],
[
4.28145,
2.87624,
2.38917
],
[
8.24463,
4.52439,
0.0777
],
[
4.76552,
2.42986,
6.18739
],
[
1.24679,
8.28857,
6.57777
],
[
0.15646,
0.71144,
5.69673
],
[
8.51436,
4.5643,
7.49919
],
[
1.54,
9.11447,
8.99
],
[
2.33413,
1.99002,
6.36835
],
[
9.99102,
1.35504,
-0.31268
],
[
7.16928,
3.17223,
5.18258
],
[
1.86499,
7.54703,
4.27776
],
[
5.52305,
7.40939,
8.0038
],
[
5.35149,
7.41859,
0.57296
],
[
6.99296,
2.65406,
7.83918
]
] |
[
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_3022"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9903336421084165671387846
|
9903336421084165671387846176849623975410947442516708436064819305348734131308361328101762652680458107071868486753682524840436021438273683712438115528986067
| 2025-04-16T17:32:26
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.00138
|
[
[
-1.589916,
0.694488,
-3.872907
],
[
-1.255364,
-0.217747,
1.686207
],
[
0.655402,
-0.507747,
4.344744
],
[
3.518146,
2.447794,
-2.482448
],
[
0.171754,
-2.11386,
0.433603
],
[
0.450506,
-1.148552,
0.182958
],
[
-2.819031,
1.171879,
-0.888469
],
[
-1.754616,
0.105541,
3.129449
],
[
0.668086,
-0.907518,
1.449181
],
[
-2.425466,
-0.450062,
0.466828
],
[
-3.060892,
-2.191197,
-0.19959
],
[
-1.646585,
-2.208831,
1.145733
],
[
2.571423,
1.444429,
-0.637573
],
[
2.692131,
1.266658,
0.494458
],
[
1.224739,
-0.713092,
-0.47124
],
[
0.714709,
2.091679,
-1.794834
],
[
0.956834,
0.97216,
-1.538385
],
[
5.350606,
-4.171132,
-2.477139
],
[
3.834116,
0.012911,
-1.975666
],
[
-0.378048,
-0.510113,
0.896404
],
[
-1.84687,
2.211193,
-1.430943
],
[
2.859213,
-0.405138,
-2.263654
],
[
-0.438814,
-0.515777,
-1.242515
],
[
0.991273,
1.215976,
-2.88881
],
[
-1.139137,
0.825429,
-0.05616
],
[
-2.432305,
1.533675,
1.290532
],
[
-0.69378,
1.069077,
-1.139716
],
[
-3.515433,
0.449962,
-1.112516
],
[
-0.22615,
-2.200863,
1.747955
],
[
-0.346007,
-0.497389,
1.001151
],
[
2.112992,
0.086193,
0.618002
],
[
-0.493888,
0.754029,
3.113272
],
[
0.287638,
2.907176,
-1.18517
],
[
-1.483555,
-2.183194,
2.390647
],
[
2.575476,
-1.273246,
0.049997
],
[
-0.542943,
-1.212634,
-2.324656
],
[
0.004217,
3.857888,
0.803869
],
[
-0.988068,
-0.57633,
0.525754
],
[
3.008482,
2.574339,
-0.153894
],
[
0.997766,
-1.015722,
2.825542
],
[
-1.685817,
0.432011,
-1.054845
],
[
-0.556593,
-1.54737,
1.841031
],
[
-0.655749,
2.094073,
1.669327
],
[
0.36811,
-1.180345,
-0.737696
],
[
4.108323,
2.342058,
2.214366
],
[
0.117895,
-3.608599,
-0.366365
],
[
0.615484,
-1.462024,
-1.583352
],
[
1.09543,
-1.540006,
0.023951
],
[
0.105811,
-0.312288,
0.301504
],
[
-0.400822,
-1.025421,
-0.925761
],
[
-0.362939,
1.507494,
-0.912151
],
[
0.474681,
0.320712,
-0.238626
],
[
-2.799393,
0.767978,
-2.228481
],
[
-6.446257,
2.409581,
1.608582
],
[
-0.625079,
0.989505,
-0.808655
],
[
-0.024131,
0.325791,
0.262855
],
[
-0.254127,
-1.243545,
-0.307018
],
[
-0.262656,
-0.483104,
-1.556805
],
[
-1.05904,
-3.016328,
0.681093
],
[
1.676634,
1.549045,
3.665259
]
] |
[] | null | null | null | null | null | null | 7.222433
| 2.779599
| null |
CO_1243033277936897335349394
|
12430332779368973353493948609501165193120237947870327020528420930602084344568780226321283086234269705795437927127547989550918598103233695401786160008615980
|
12263827931881761168768428308153392091201434151369734224219877514605322816962896208763962816673065774757941095986128244685277781806881712183507446100411409
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.2813,
3.56781,
-0.31433
],
[
0.58194,
7.89454,
0.87553
],
[
3.93391,
4.36591,
2.66012
],
[
4.73186,
5.54654,
0.15374
],
[
0.20048,
-0.28171,
9.26857
],
[
-0.1423,
8.99991,
5.93198
],
[
9.15104,
5.69016,
-0.60597
],
[
0.90738,
4.10577,
3.44164
],
[
2.59319,
8.32537,
5.51923
],
[
8.09127,
3.33507,
6.95879
],
[
2.60216,
-0.08714,
1.15317
],
[
7.43411,
0.94265,
1.41283
],
[
0.10017,
1.71496,
1.72918
],
[
6.61152,
7.71825,
-0.43748
],
[
0.27556,
7.15313,
3.72728
],
[
5.56026,
3.71765,
5.51813
],
[
0.37233,
2.08376,
6.02439
],
[
3.33973,
1.56991,
5.42754
],
[
4.19986,
6.15103,
7.41247
],
[
4.59129,
1.33376,
2.50059
],
[
3.47263,
7.00796,
6.28674
],
[
9.26828,
2.23949,
6.89877
],
[
-0.04708,
8.02783,
2.3982
],
[
6.19843,
1.0017,
2.73168
],
[
7.61422,
6.30818,
9.18943
],
[
5.81361,
4.26427,
-0.21892
],
[
3.74924,
1.07325,
3.87325
],
[
5.50886,
4.23471,
3.86922
],
[
3.44538,
-0.04216,
5.79508
],
[
3.80042,
5.36677,
1.40624
],
[
0.09861,
3.15128,
4.74111
],
[
9.29686,
7.78425,
4.42423
],
[
9.9401,
8.58496,
-0.72451
],
[
7.55307,
2.11088,
0.21408
],
[
2.40869,
4.70858,
3.40588
],
[
0.52193,
3.21434,
2.23059
],
[
0.01407,
5.44663,
3.46197
],
[
8.86286,
1.13733,
2.19507
],
[
2.12481,
8.10098,
1.07602
],
[
1.53404,
0.98074,
1.74043
],
[
7.33789,
9.13251,
0.33724
],
[
3.5127,
5.47696,
8.68455
],
[
4.93922,
4.85596,
6.49142
],
[
9.26987,
-0.32951,
7.53116
],
[
4.09088,
0.20541,
1.32361
],
[
0.4658,
6.41056,
0.35829
],
[
4.02898,
2.86513,
2.15817
],
[
8.27879,
4.67456,
0.33884
],
[
4.6761,
2.40677,
5.7874
],
[
1.35907,
8.67141,
6.57528
],
[
0.17461,
0.5284,
5.57081
],
[
8.83234,
4.52404,
7.80242
],
[
1.93211,
-0.47855,
9.49873
],
[
2.18073,
2.11788,
6.23156
],
[
9.97329,
1.48564,
-0.25056
],
[
7.23915,
3.60122,
5.5777
],
[
1.81149,
7.74444,
4.19836
],
[
5.31042,
7.25537,
8.13927
],
[
5.58171,
7.04327,
0.58971
],
[
6.82348,
2.63428,
7.7919
]
] |
[
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_3986"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9903671900214871780467593
|
9903671900214871780467593619113326786331896197674216753534725196935344829179399640599347278401399986369042537411726310451105756193551988499367560688103702
| 2025-04-16T18:16:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.557943
|
[
[
-1.705661,
0.297215,
1.392455
],
[
1.191186,
-0.849739,
-11.46875
],
[
-0.227358,
-2.698741,
-0.605668
],
[
1.308304,
-0.04489,
-0.980514
],
[
2.562054,
-1.687474,
-1.357535
],
[
0.780934,
-2.05615,
3.645012
],
[
2.267855,
0.930639,
-2.718919
],
[
2.807271,
-5.466489,
-2.910958
],
[
-1.444906,
3.433236,
-1.99258
],
[
0.011955,
0.321124,
-1.513808
],
[
2.839297,
-1.39679,
0.036754
],
[
-2.856548,
0.246219,
-2.788579
],
[
-0.608339,
-2.117602,
-3.698017
],
[
-2.968696,
-3.974761,
-0.706987
],
[
-0.994693,
2.933949,
2.781231
],
[
4.898065,
4.198642,
2.906455
],
[
-1.063215,
0.628695,
-0.583985
],
[
0.026525,
-0.731584,
-3.062169
],
[
0.359701,
-4.035362,
1.506735
],
[
-1.122838,
-1.420395,
2.855215
],
[
1.165588,
-1.410661,
0.492748
],
[
1.382092,
-0.000502,
-0.50296
],
[
-0.935159,
1.523352,
9.034757
],
[
-0.626959,
-0.285705,
0.804277
],
[
2.53243,
0.09382,
-0.679812
],
[
0.995922,
-2.618275,
-1.954165
],
[
-0.84305,
0.166256,
1.250904
],
[
0.487298,
0.853778,
-0.704216
],
[
-1.840768,
-0.913497,
1.31028
],
[
-1.701734,
2.0456,
-0.525688
],
[
0.853106,
1.467924,
2.552131
],
[
1.963734,
-1.002402,
-2.483638
],
[
0.713252,
-1.463217,
0.453527
],
[
-0.084082,
-0.508531,
-0.96205
],
[
-2.999914,
-0.031506,
1.342812
],
[
1.019192,
5.173259,
0.396215
],
[
-0.869016,
-1.245782,
1.011096
],
[
0.996508,
-1.059826,
2.021655
],
[
-0.390201,
0.592797,
1.209996
],
[
-0.284702,
-0.225776,
1.705828
],
[
2.163081,
3.308037,
2.071283
],
[
-1.730314,
-0.479682,
0.548659
],
[
-0.787066,
-0.509289,
-1.326737
],
[
1.629424,
-1.125797,
0.346825
],
[
-1.177404,
0.550051,
-2.131535
],
[
-2.96258,
1.763724,
1.114065
],
[
-0.467887,
2.349699,
-0.39626
],
[
0.66319,
-0.839169,
-0.571907
],
[
-2.167591,
-2.664822,
1.53771
],
[
-0.093202,
-1.373535,
-0.854666
],
[
0.822193,
3.783862,
-3.001373
],
[
0.971553,
3.181507,
2.61706
],
[
-1.723911,
0.101933,
0.963584
],
[
-1.207777,
0.069527,
-0.007261
],
[
-0.578421,
2.547327,
1.42626
],
[
-1.293611,
-0.1171,
0.622923
],
[
-0.177591,
-0.368015,
-0.944863
],
[
1.906751,
1.363717,
1.018639
],
[
-0.221267,
2.553798,
-1.09394
],
[
-1.180684,
-1.717033,
1.529046
]
] |
[] | null | null | null | null | null | null | 11.561713
| 3.092392
| null |
CO_8032255944846136071584837
|
8032255944846136071584837157422827094437674139840558252951070166552865963867924513431193855642192044617777407211975207133491256560799694166406614112039427
|
7629202170091877744193926133304476926595420125987013596978101848169552220085681176724193160283366480955643655552395981491451827869239696768544361117620457
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.52599,
3.32172,
0.03199
],
[
0.96254,
7.28021,
1.15893
],
[
4.22954,
3.82402,
2.8077
],
[
5.27467,
5.58411,
0.47971
],
[
-0.09426,
9.19166,
9.11267
],
[
0.07813,
8.89292,
6.16129
],
[
9.17117,
5.29697,
-0.13981
],
[
1.15426,
4.00234,
3.83753
],
[
3.05443,
8.26898,
6.16773
],
[
8.14834,
3.11418,
7.19378
],
[
2.5849,
9.39788,
0.6815
],
[
7.63708,
0.70752,
1.81158
],
[
0.45294,
1.46144,
2.16257
],
[
7.08451,
7.69588,
-0.00563
],
[
1.03321,
6.98466,
4.09335
],
[
5.56026,
3.71765,
5.51813
],
[
0.64007,
1.82727,
6.10481
],
[
3.92928,
1.32462,
5.92025
],
[
4.92173,
6.37414,
7.54678
],
[
4.91302,
0.974,
2.72922
],
[
3.66166,
7.38035,
7.29516
],
[
9.53735,
2.30888,
6.85073
],
[
0.87961,
7.63518,
2.57222
],
[
6.50626,
0.67927,
2.93569
],
[
8.17823,
6.53416,
0.28488
],
[
6.51008,
4.54578,
0.48954
],
[
4.37995,
1.196,
4.29573
],
[
5.36461,
3.77956,
3.96358
],
[
4.27295,
-0.25918,
6.30246
],
[
4.42672,
4.75399,
1.56907
],
[
0.40997,
2.80255,
4.73914
],
[
-0.20491,
7.5077,
5.35104
],
[
-0.03604,
8.48086,
0.21838
],
[
7.23429,
2.06699,
0.99933
],
[
2.88651,
4.17551,
3.62636
],
[
0.99182,
2.82048,
2.56555
],
[
0.67522,
5.50137,
3.64939
],
[
9.05754,
0.93605,
2.41881
],
[
2.44518,
7.72531,
0.56379
],
[
1.70023,
0.44504,
2.21007
],
[
7.06651,
9.22929,
0.19383
],
[
4.52095,
5.34566,
8.82283
],
[
5.39402,
5.27633,
6.38737
],
[
9.19822,
9.07643,
7.23076
],
[
4.08226,
9.44088,
1.57474
],
[
0.85454,
5.71561,
0.49509
],
[
4.37773,
2.30228,
2.04963
],
[
8.84609,
4.01806,
0.75794
],
[
4.83656,
2.63931,
6.37065
],
[
1.68281,
9.08838,
6.61762
],
[
-0.18642,
0.36768,
5.86991
],
[
8.67408,
4.32302,
8.09503
],
[
1.82535,
-0.48549,
9.59839
],
[
2.33883,
1.75627,
6.2325
],
[
-0.01929,
1.26925,
0.50683
],
[
7.29528,
3.45857,
5.79972
],
[
2.44883,
7.33645,
4.89236
],
[
6.15091,
7.0539,
8.29064
],
[
6.00404,
6.87832,
1.1179
],
[
7.20795,
2.46163,
8.32678
]
] |
[
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_9455"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9903333130623991024243973
|
9903333130623991024243973618974996452904008238371392631201969292161149545544564341120552558078085462384546948040928240013906859111338769534743725891631507
| 2025-04-16T17:25:18
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.922995
|
[
[
3.1449,
-2.008495,
0.430609
],
[
-0.171887,
-1.637363,
0.274356
],
[
-2.037227,
2.468259,
-1.298003
],
[
1.026471,
-0.150939,
-0.580683
],
[
0.970269,
0.460741,
-0.203571
],
[
-1.093743,
-0.391524,
-1.239487
],
[
-2.1968,
0.908127,
1.214067
],
[
3.057565,
1.700351,
0.717722
],
[
-3.79067,
4.754889,
-5.567385
],
[
1.455405,
-1.134554,
1.805925
],
[
1.128007,
1.004806,
1.071727
],
[
-4.243516,
-0.856951,
-0.116364
],
[
3.348755,
-3.518759,
-2.537602
],
[
-0.843678,
-0.91395,
-2.20027
],
[
-3.91954,
0.375786,
-0.687733
],
[
2.176691,
0.969194,
1.938239
],
[
-2.806956,
1.455714,
0.345839
],
[
2.244735,
-1.067862,
-1.023918
],
[
-2.461417,
-0.313234,
1.635563
],
[
0.108751,
0.622345,
1.393234
],
[
2.806501,
-3.206062,
1.423404
],
[
-0.825131,
0.926162,
-1.368223
],
[
0.997546,
-1.16513,
0.808672
],
[
-1.621972,
-2.89806,
-2.014484
],
[
3.277378,
-1.753978,
-0.06182
],
[
-3.718451,
3.066648,
0.804316
],
[
0.547798,
0.477765,
-0.763528
],
[
0.748557,
0.270761,
0.887068
],
[
-1.041125,
-3.457481,
2.15869
],
[
-0.858418,
-1.320837,
1.922871
],
[
0.278418,
-2.720854,
2.734737
],
[
0.492473,
2.126879,
1.604622
],
[
-0.23443,
1.579396,
-0.74804
],
[
0.245459,
0.469479,
-1.308715
],
[
0.457562,
0.825547,
0.763771
],
[
-2.360224,
0.513346,
-1.723801
],
[
0.577515,
0.777715,
-1.145101
],
[
3.240234,
0.673946,
0.870055
],
[
2.977998,
-0.041928,
-0.314269
],
[
-0.644193,
0.84051,
0.296972
],
[
2.182231,
6.084245,
2.138253
],
[
0.517483,
0.141914,
0.292731
],
[
-0.687572,
-2.931722,
-3.430732
],
[
1.014278,
-0.455296,
0.244403
],
[
-2.243909,
1.21649,
0.056483
],
[
-0.232603,
1.342314,
0.05855
],
[
-0.21776,
-0.823403,
-1.014108
],
[
-1.154478,
-1.875542,
0.76353
],
[
0.323376,
1.053137,
0.159997
],
[
1.471544,
0.041762,
-0.542026
],
[
0.350577,
-0.80864,
1.510577
],
[
-0.221408,
-0.275283,
-2.715384
],
[
-0.550696,
-0.898217,
0.071042
],
[
-2.903343,
0.469927,
-0.8814
],
[
-1.669531,
-0.265639,
1.392886
],
[
0.339692,
-0.205976,
-1.67831
],
[
2.76969,
0.833519,
1.482428
],
[
1.423055,
1.348057,
0.952994
],
[
-1.478139,
-2.925206,
-0.038171
],
[
0.524882,
0.190472,
0.956357
]
] |
[] | null | null | null | null | null | null | 8.24463
| 2.66214
| null |
CO_1411480724804213442375851
|
1411480724804213442375851018378744006377495607285196621604635847720167538570156206228489741106599078733468457413550976378178943185183478100185689353918424
|
4130135076305730161344251048859304245750895737982194264874294802449040630620847033482121262554004741158091340726159649693262716270884796042130511532647477
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.14993,
3.23214,
-0.3891
],
[
0.29458,
7.55641,
1.19518
],
[
4.13628,
3.83506,
2.72809
],
[
4.95803,
5.54585,
0.08961
],
[
-0.12181,
-0.517,
9.56918
],
[
0.05501,
8.72177,
6.2008
],
[
9.08662,
5.35554,
-0.42971
],
[
0.97599,
3.8575,
3.62038
],
[
2.78188,
7.99913,
6.24429
],
[
8.20225,
3.13222,
7.01491
],
[
2.29508,
9.49671,
0.86122
],
[
7.21052,
0.80089,
1.70573
],
[
-0.02553,
1.77415,
1.90556
],
[
6.73568,
7.61315,
-0.06221
],
[
0.62697,
6.88857,
4.1287
],
[
5.56026,
3.71765,
5.51813
],
[
0.86307,
1.86571,
6.09375
],
[
3.54572,
1.32765,
5.74932
],
[
4.9352,
6.24432,
7.41718
],
[
4.6192,
0.97575,
2.78545
],
[
4.10549,
7.34002,
6.496
],
[
-0.30185,
2.3283,
7.2372
],
[
9.8079,
7.54326,
2.38251
],
[
6.31945,
1.2611,
3.11849
],
[
7.86766,
6.52881,
-0.0312
],
[
5.6981,
3.7879,
9.42042
],
[
3.62585,
1.00053,
4.13192
],
[
5.12547,
4.13079,
3.99168
],
[
3.49999,
-0.18315,
6.23741
],
[
4.27552,
4.88943,
1.37688
],
[
0.54365,
2.87045,
4.76541
],
[
9.50969,
7.35099,
4.87574
],
[
9.64598,
8.40636,
-0.36124
],
[
6.80961,
1.95341,
0.62543
],
[
2.61313,
3.95626,
3.33785
],
[
0.67809,
3.14048,
2.25797
],
[
0.34269,
5.25724,
4.13562
],
[
8.66753,
1.00102,
2.18178
],
[
1.79794,
8.01922,
1.28729
],
[
1.30138,
0.67291,
2.24323
],
[
6.73026,
9.00639,
0.58679
],
[
3.88201,
5.46767,
8.53946
],
[
5.68039,
5.11238,
6.64712
],
[
9.13667,
9.11579,
7.13562
],
[
4.02986,
9.52621,
1.25471
],
[
0.41853,
5.9477,
0.66551
],
[
4.34846,
2.41552,
2.07913
],
[
8.51735,
4.02429,
0.25737
],
[
4.83831,
2.31859,
5.97335
],
[
1.35489,
8.09773,
7.04507
],
[
0.45426,
0.29369,
5.70663
],
[
8.74984,
4.43992,
7.94799
],
[
1.59771,
-0.4484,
9.7504
],
[
2.4347,
2.09086,
6.63489
],
[
-0.02134,
1.56287,
0.21054
],
[
7.19873,
3.477,
5.80294
],
[
2.02864,
7.3453,
4.68269
],
[
5.91008,
7.14729,
8.25024
],
[
5.50194,
7.00584,
0.74065
],
[
7.17135,
2.22503,
7.9753
]
] |
[
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_336"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9903230142660159493330559
|
9903230142660159493330559032786802567889720120719727238540051459845474569566666610677214473290899610450412692836463534483246147627166345241140657628906374
| 2025-04-16T17:18:55
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.653625
|
[
[
-2.999469,
0.40675,
0.980356
],
[
2.4198,
3.941503,
4.835565
],
[
2.313552,
0.5725,
-0.170794
],
[
1.932368,
-1.303818,
0.969508
],
[
0.332119,
0.096315,
-1.007033
],
[
1.39687,
-2.062146,
4.841228
],
[
1.210965,
-2.096481,
-1.978725
],
[
-3.99901,
2.605492,
1.278682
],
[
0.251672,
4.208842,
2.585632
],
[
-0.153826,
-0.967102,
0.454766
],
[
-4.821317,
-4.000923,
1.669082
],
[
0.387039,
1.676448,
3.186086
],
[
-2.831761,
-0.595267,
0.756636
],
[
-0.792921,
2.06601,
-0.709922
],
[
-3.50243,
-1.633261,
-1.20667
],
[
-1.706376,
-3.646954,
-1.209207
],
[
2.046185,
-0.738212,
-2.76888
],
[
2.066125,
-0.594054,
0.062443
],
[
-3.740847,
-0.475205,
-0.103179
],
[
-0.257286,
-2.492349,
0.837426
],
[
1.565734,
0.563401,
0.853548
],
[
-3.008579,
1.881966,
2.179085
],
[
1.71891,
-0.259298,
-0.488054
],
[
-1.033833,
0.838921,
-0.19706
],
[
-0.346938,
1.555335,
-1.184466
],
[
1.764005,
-2.498007,
-0.302778
],
[
-0.071269,
-0.492024,
1.069092
],
[
0.748494,
0.760417,
-0.561192
],
[
-1.984527,
-0.111049,
-2.007906
],
[
-0.368765,
-1.459721,
1.349214
],
[
-0.483007,
-1.092977,
0.792867
],
[
0.73165,
0.348193,
-0.969283
],
[
-0.88075,
1.247489,
-1.912621
],
[
0.228751,
-0.406782,
0.837736
],
[
3.685594,
-0.799175,
-0.64412
],
[
0.377593,
-0.712347,
-0.4176
],
[
-0.173987,
-0.890434,
-0.538952
],
[
-0.258213,
0.009389,
-0.941706
],
[
-1.777838,
1.477145,
-1.664982
],
[
0.835834,
0.639887,
1.52014
],
[
0.505105,
-2.033914,
-1.724586
],
[
-2.894577,
2.439248,
-3.932325
],
[
2.738431,
-1.409987,
-0.818776
],
[
0.404451,
-0.475519,
0.983707
],
[
6.116759,
2.732137,
2.618756
],
[
-0.848676,
-2.635864,
-0.459988
],
[
-1.460659,
2.497512,
-0.611032
],
[
3.66896,
2.175872,
2.060375
],
[
-0.890099,
-0.398827,
0.148062
],
[
1.079566,
-2.36049,
-1.508941
],
[
0.857271,
2.41659,
-1.81677
],
[
-1.6957,
0.601647,
2.180606
],
[
0.253683,
-1.197956,
-2.385265
],
[
-1.587573,
0.172055,
-0.126462
],
[
-1.51194,
-0.058712,
-1.405056
],
[
-0.614136,
0.588058,
1.737303
],
[
0.710322,
-0.237823,
-2.200535
],
[
2.596035,
0.743001,
0.560577
],
[
0.073407,
0.376253,
1.743338
],
[
1.676773,
0.497824,
-5.111511
]
] |
[] | null | null | null | null | null | null | 7.192857
| 2.848678
| null |
CO_9023209316302392016198538
|
9023209316302392016198538446043909840393118873797724371676146048192003728576763302671016149485195677226434439046935981891693537573886240058951649656314685
|
5548865892323887677635436270335185881891372962945337708293407870196024387775905574898180465566546637723192566435492205841560214073978477090269313844422545
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.82799,
2.46112,
9.10185
],
[
0.94106,
7.17787,
0.31506
],
[
4.14513,
3.82216,
2.65259
],
[
5.11475,
5.22109,
0.2313
],
[
0.0558,
9.10066,
8.3657
],
[
-0.13724,
8.70159,
5.33888
],
[
8.80319,
4.69599,
8.64187
],
[
1.1368,
3.61589,
3.03206
],
[
2.74785,
7.78566,
5.6581
],
[
8.29638,
2.90622,
6.45285
],
[
2.71349,
9.50421,
0.03618
],
[
7.6028,
0.43237,
0.83368
],
[
0.50837,
1.54907,
1.19684
],
[
6.49748,
6.71699,
9.21541
],
[
0.86532,
6.72261,
3.56231
],
[
5.56026,
3.71765,
5.51813
],
[
0.68952,
1.51315,
5.37914
],
[
3.88025,
0.86586,
5.31471
],
[
4.25961,
5.81399,
7.57842
],
[
5.00646,
0.89872,
2.18822
],
[
2.94487,
6.5447,
6.73005
],
[
9.69533,
1.99629,
6.06127
],
[
0.34557,
7.15526,
1.99356
],
[
6.58518,
0.43259,
2.17825
],
[
7.80233,
5.88964,
8.82286
],
[
5.87682,
3.92302,
-0.36246
],
[
4.17801,
0.65545,
3.62343
],
[
4.80108,
4.02308,
4.11443
],
[
4.04532,
9.08037,
5.68098
],
[
4.42831,
5.11231,
1.64833
],
[
0.75116,
2.50898,
4.08292
],
[
9.64217,
7.18059,
4.28674
],
[
0.18623,
8.42333,
-0.40695
],
[
7.05555,
1.52153,
-0.23834
],
[
2.58488,
4.05027,
2.86058
],
[
0.52987,
3.1401,
1.60346
],
[
0.59898,
5.10455,
3.62173
],
[
9.08593,
0.83136,
1.48831
],
[
2.55643,
7.73927,
0.52719
],
[
1.72732,
0.56343,
1.54321
],
[
7.25691,
8.73076,
-0.13806
],
[
3.81651,
4.9035,
8.92474
],
[
4.68953,
4.7518,
6.47213
],
[
9.1863,
8.89057,
6.5399
],
[
4.21364,
-0.00749,
0.9104
],
[
0.29242,
5.31512,
9.43953
],
[
4.92711,
2.47398,
2.02806
],
[
7.99239,
3.46891,
9.35155
],
[
4.98478,
2.09299,
5.76189
],
[
1.40845,
8.8374,
6.05123
],
[
9.77738,
0.07673,
4.56832
],
[
9.15043,
4.19361,
7.02896
],
[
1.78931,
-0.43979,
9.08046
],
[
2.35938,
1.36223,
5.63991
],
[
-0.14091,
0.83822,
9.53153
],
[
7.2308,
3.40998,
5.22466
],
[
2.24036,
7.09197,
4.3229
],
[
5.27737,
6.92561,
8.04493
],
[
6.18495,
6.39118,
0.39908
],
[
7.19599,
2.14565,
7.60216
]
] |
[
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_6323"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9910775242915194473721563
|
9910775242915194473721563243496198750122063113311320279801143407853396810164328522074765853897383916662602875932920814637925755755429766915782336901485531
| 2025-04-16T16:21:06
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.441184
|
[
[
2.090637,
3.621422,
-0.711244
],
[
0.464154,
-2.26671,
-2.338418
],
[
1.685312,
-1.496961,
-4.252045
],
[
2.100889,
0.377856,
-0.261195
],
[
0.010526,
-0.07028,
0.394734
],
[
0.721324,
3.915547,
1.330977
],
[
-0.935765,
-0.570008,
0.210662
],
[
2.725582,
-8.087381,
-0.561029
],
[
1.102856,
-4.138948,
2.820174
],
[
-1.739597,
-1.782536,
-0.302506
],
[
4.598757,
0.311468,
2.110042
],
[
0.485406,
-0.743314,
2.836704
],
[
-0.423392,
-2.720768,
0.190533
],
[
0.633858,
-1.709524,
0.590203
],
[
-0.073341,
1.814684,
-0.48021
],
[
4.840484,
1.052162,
-0.63234
],
[
-2.507169,
1.623162,
-1.183458
],
[
1.055429,
1.366401,
-0.596977
],
[
-0.993044,
-1.636583,
-1.99645
],
[
-0.231653,
-1.011954,
-2.370853
],
[
-0.115079,
0.197958,
0.318231
],
[
0.484118,
-1.104072,
-0.709659
],
[
-1.40139,
-1.179639,
4.459962
],
[
1.004444,
1.183983,
-1.510431
],
[
-2.722594,
2.564257,
0.731404
],
[
-0.227759,
0.970105,
1.611057
],
[
-1.179835,
-0.206147,
0.325717
],
[
-0.147664,
1.034141,
-2.213709
],
[
1.353507,
4.182705,
-0.604779
],
[
0.720575,
0.012037,
1.545782
],
[
-0.442927,
0.428207,
-0.277333
],
[
-1.939132,
-2.457781,
-2.00534
],
[
0.771748,
1.139485,
-1.806503
],
[
0.404475,
-0.527781,
-0.652764
],
[
-3.536366,
0.660148,
-0.98894
],
[
1.276934,
-0.915772,
0.047999
],
[
-1.722709,
5.531276,
0.532167
],
[
-0.368488,
0.029301,
-1.091992
],
[
-0.391789,
-0.065722,
-0.601534
],
[
-3.851932,
3.929453,
2.314915
],
[
0.991695,
-1.456041,
-1.191496
],
[
-0.583502,
1.162555,
-3.194595
],
[
-1.66961,
4.543638,
3.954988
],
[
-1.248644,
0.806564,
0.117155
],
[
1.130637,
0.388836,
0.463328
],
[
-0.952517,
-0.051992,
0.235068
],
[
-1.461368,
2.428386,
2.69403
],
[
1.431303,
-1.10392,
-0.827119
],
[
-2.462111,
-5.432104,
0.89709
],
[
0.635423,
0.322406,
-0.690819
],
[
-0.318595,
-2.465975,
2.183306
],
[
0.091574,
0.937189,
-0.071751
],
[
-1.43401,
-1.191523,
-1.803778
],
[
2.42969,
-1.299162,
0.652264
],
[
-0.8103,
1.095475,
2.212171
],
[
0.404674,
0.474196,
2.098992
],
[
1.09734,
-0.089713,
-0.426895
],
[
-0.145689,
0.707476,
-0.197526
],
[
-0.827979,
-1.413691,
-0.779261
],
[
0.117725,
-1.640464,
-0.514873
]
] |
[] | null | null | null | null | null | null | 8.552735
| 2.761638
| null |
CO_9221935138950550457940388
|
9221935138950550457940388846712556620984328830359606640651173315495372198932352963628758263864811839292640150979115180611762712234390754552391410081078923
|
9709030976448181881211822317355174865584933082115996449971391227929619077728224172008653227101126219849537605760196429050753761398893289394110354279352817
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.68585,
2.83579,
9.28851
],
[
1.13733,
7.70782,
0.45408
],
[
4.44336,
4.11606,
2.899
],
[
5.1673,
5.53768,
0.24957
],
[
0.38437,
9.2593,
8.23408
],
[
0.13133,
8.77274,
5.36522
],
[
8.99682,
4.92131,
9.11791
],
[
1.33202,
3.97931,
2.9837
],
[
2.95142,
8.06461,
5.34561
],
[
8.40252,
3.36943,
6.60177
],
[
2.78827,
9.69242,
-0.06998
],
[
7.59452,
0.8932,
1.04232
],
[
0.58563,
1.98897,
0.86838
],
[
7.17615,
7.67614,
-0.60527
],
[
1.04108,
6.8761,
3.40185
],
[
5.56026,
3.71765,
5.51813
],
[
0.72495,
1.86861,
5.3023
],
[
3.7722,
1.06744,
5.34148
],
[
4.67725,
6.0982,
7.52511
],
[
5.09605,
1.15504,
2.43833
],
[
3.70122,
6.88717,
6.39771
],
[
9.72512,
2.59806,
5.99143
],
[
0.95593,
7.76541,
1.99757
],
[
6.65177,
0.59512,
2.48518
],
[
8.24325,
6.31174,
8.91894
],
[
5.27083,
3.61266,
9.28681
],
[
4.40377,
0.84017,
3.84917
],
[
5.28522,
4.55132,
4.18303
],
[
3.98996,
9.23155,
5.34622
],
[
4.26924,
5.12756,
1.53908
],
[
0.76451,
2.75485,
3.92954
],
[
0.01545,
7.51031,
4.49565
],
[
0.25999,
8.79029,
-0.3875
],
[
6.87761,
2.04747,
0.19537
],
[
2.99874,
3.74501,
3.41335
],
[
0.76227,
3.55514,
1.43795
],
[
0.77419,
5.27382,
3.47179
],
[
9.20076,
1.33407,
1.3061
],
[
2.7084,
8.10605,
0.28378
],
[
1.86321,
0.87487,
1.20756
],
[
7.2517,
9.24584,
-0.17692
],
[
3.927,
5.66702,
9.0008
],
[
5.34946,
4.67658,
6.69886
],
[
9.56405,
8.62613,
6.54719
],
[
4.26836,
0.35969,
1.17934
],
[
0.89709,
6.10046,
0.04121
],
[
5.147,
2.72167,
1.98432
],
[
8.16593,
4.58436,
0.07119
],
[
4.59901,
2.54229,
5.6476
],
[
1.63465,
8.68964,
5.9827
],
[
0.07252,
0.4195,
4.89133
],
[
9.2658,
4.29469,
7.62828
],
[
2.17205,
-0.28564,
8.85378
],
[
2.2535,
1.66229,
5.67804
],
[
0.03336,
1.05063,
9.07662
],
[
7.26925,
3.43063,
5.28621
],
[
2.4893,
7.21878,
4.037
],
[
5.9758,
6.97252,
7.90719
],
[
6.3586,
6.81689,
0.59254
],
[
7.27821,
2.83483,
7.76329
]
] |
[
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_4911"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9913273369379541338653971
|
9913273369379541338653971313386192489490182700743661409185137396248489580528466746212722017946049993052188977096358247953688321041996901573658487711686138
| 2025-04-16T20:08:41
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.77403
|
[
[
2.814162,
-0.923921,
-1.455984
],
[
2.106842,
0.93977,
2.962795
],
[
-0.196346,
-6.010757,
4.950584
],
[
0.448599,
-2.358981,
-0.257635
],
[
-3.941932,
0.308209,
0.717342
],
[
-1.137892,
4.569828,
2.436349
],
[
-1.24127,
-2.448907,
-2.672098
],
[
1.134647,
-2.668354,
-2.513488
],
[
6.1887,
-0.431183,
-1.876681
],
[
-2.874186,
-0.09367,
1.502281
],
[
-1.097577,
2.396013,
-1.562508
],
[
2.17966,
-2.981147,
1.184765
],
[
-1.847827,
-1.534802,
1.351956
],
[
0.991053,
3.223559,
1.941985
],
[
2.633069,
-2.698846,
-1.848331
],
[
1.951389,
0.076169,
0.748626
],
[
0.301039,
-1.194568,
-2.139845
],
[
-1.453316,
0.305577,
0.344983
],
[
3.933893,
-1.223202,
-5.197757
],
[
-0.892513,
-0.75605,
-2.417443
],
[
-2.935746,
2.695473,
-2.342726
],
[
-2.66971,
2.259297,
2.228821
],
[
0.053642,
1.798724,
1.694226
],
[
-0.156586,
1.350461,
0.262981
],
[
3.072243,
-1.58839,
0.246428
],
[
-2.129467,
1.710295,
0.471253
],
[
-0.480626,
-1.007259,
1.656042
],
[
2.040437,
0.05868,
-0.764199
],
[
-0.614888,
1.667859,
-0.335908
],
[
-0.415056,
3.119929,
-3.086315
],
[
-1.105367,
0.396514,
1.748585
],
[
-2.156671,
-0.903254,
-1.925198
],
[
-0.012824,
0.997227,
-0.545297
],
[
-0.930094,
0.260287,
0.429681
],
[
-2.810384,
1.647817,
-2.510719
],
[
1.175151,
1.882407,
-1.060928
],
[
-0.199827,
0.538037,
0.145218
],
[
-0.455448,
1.426518,
-1.755197
],
[
-1.707451,
-2.89104,
0.092551
],
[
2.880476,
-1.085302,
-0.595769
],
[
-1.23554,
-1.79705,
-0.732532
],
[
-3.040568,
-1.695806,
3.708493
],
[
-0.70707,
0.576561,
2.529607
],
[
1.457787,
-1.133831,
-2.090766
],
[
-3.471294,
0.399424,
0.224574
],
[
-0.956658,
-1.211303,
-1.531994
],
[
-0.134347,
2.050055,
1.025836
],
[
1.647037,
1.167435,
-1.264711
],
[
-0.128354,
1.100649,
0.378178
],
[
-4.055104,
1.616861,
2.863056
],
[
1.081784,
-1.755814,
0.861802
],
[
0.905446,
-1.990211,
1.323498
],
[
4.64609,
-0.474693,
1.490833
],
[
2.67963,
-1.901269,
0.418874
],
[
-0.118567,
0.499371,
0.231715
],
[
1.527049,
0.156543,
-0.352527
],
[
-0.710745,
-0.847649,
0.899532
],
[
-1.570594,
0.094549,
0.343331
],
[
-0.480977,
2.355253,
-1.637003
],
[
2.258644,
1.93797,
1.055715
]
] |
[] | null | null | null | null | null | null | 7.789482
| 3.059671
| null |
CO_9352863624093727533698185
|
9352863624093727533698185900386921583993116282653955775037886524875535695398073183993595276472581552095822432305295714452783462790759248313258613909714304
|
4279977161209805328494628016897369576086557073336009504140794218485370872919047826682345073821193878820932511958541504719478190788824047782170049820025706
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.81694,
2.74821,
9.40324
],
[
1.01241,
7.56631,
0.55541
],
[
4.35374,
4.18434,
2.77759
],
[
5.20252,
5.45156,
0.30834
],
[
0.59,
-0.34416,
9.2603
],
[
0.41396,
8.76463,
5.90329
],
[
9.16401,
5.62847,
-0.61338
],
[
1.36879,
4.05106,
3.71245
],
[
2.96778,
7.88625,
5.48949
],
[
8.33295,
3.18901,
6.77371
],
[
3.11021,
-0.0089,
1.2803
],
[
7.71486,
0.86031,
1.47788
],
[
0.56602,
1.76917,
1.70471
],
[
6.90272,
7.59301,
-0.26528
],
[
0.71232,
7.24468,
3.6833
],
[
5.56026,
3.71765,
5.51813
],
[
0.82691,
1.88958,
5.84451
],
[
3.90115,
1.01757,
5.423
],
[
4.74855,
6.18098,
7.57058
],
[
5.26614,
1.23035,
2.74924
],
[
3.90101,
6.70814,
6.35824
],
[
9.70402,
2.22584,
6.49991
],
[
0.32382,
7.35414,
2.08128
],
[
6.80463,
0.76159,
2.87741
],
[
8.29362,
6.97379,
-0.59456
],
[
5.80475,
3.98313,
-0.24692
],
[
4.06625,
0.9721,
3.77365
],
[
5.12007,
4.5698,
4.16755
],
[
4.03221,
9.18207,
5.40412
],
[
4.15712,
5.01855,
1.51835
],
[
0.73415,
3.00193,
4.70214
],
[
-0.05437,
7.49742,
5.09737
],
[
-0.00407,
8.00081,
9.41832
],
[
7.4907,
1.93853,
0.33008
],
[
3.05614,
3.68572,
3.78685
],
[
0.60276,
3.21348,
2.40575
],
[
0.95905,
5.58041,
3.79503
],
[
9.28056,
0.83725,
2.11764
],
[
2.62895,
8.22681,
0.81798
],
[
1.84897,
0.85834,
2.12833
],
[
7.38483,
9.12122,
0.32002
],
[
4.22326,
5.63119,
8.8957
],
[
5.38788,
4.86644,
6.62274
],
[
-0.24528,
-0.41042,
7.86014
],
[
4.81056,
0.17461,
1.45341
],
[
0.75545,
6.01316,
0.17884
],
[
5.00615,
2.70796,
2.13152
],
[
8.30125,
4.3798,
0.16165
],
[
5.03557,
2.13507,
5.7424
],
[
1.86063,
8.17781,
6.47637
],
[
0.31501,
0.35404,
5.42212
],
[
8.61166,
4.70927,
7.53666
],
[
2.09327,
-0.12173,
9.54168
],
[
2.43197,
1.80241,
5.9958
],
[
0.29677,
1.52676,
0.09738
],
[
7.20997,
3.41264,
5.55017
],
[
2.31175,
7.83645,
3.93999
],
[
5.97279,
7.16341,
8.09461
],
[
6.36075,
6.3965,
0.93235
],
[
7.07384,
2.29293,
7.7925
]
] |
[
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_9382"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9909408467299174133294205
|
9909408467299174133294205805925275019366825070380572401471211184073580569750229169078954136306125280996850805168298536856309726059655855499859997994498365
| 2025-04-16T21:51:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.691387
|
[
[
0.345939,
-1.896608,
1.621675
],
[
1.434084,
0.872147,
2.953859
],
[
-0.557261,
-0.169523,
0.068879
],
[
0.749054,
0.166474,
-0.946261
],
[
-1.082369,
-0.913171,
1.194382
],
[
-3.487362,
-1.259801,
-0.035734
],
[
-3.342415,
-1.304435,
0.937371
],
[
-0.749454,
-0.147507,
0.473148
],
[
0.061397,
0.250679,
4.858171
],
[
-1.99658,
3.06951,
3.45311
],
[
-0.141038,
-3.273987,
-0.121322
],
[
1.825056,
-0.023991,
-1.525819
],
[
0.003146,
-4.949144,
-2.673021
],
[
1.068579,
0.968062,
-2.867888
],
[
-0.708947,
-1.773184,
-2.128731
],
[
3.076506,
-1.4207,
-0.714339
],
[
2.410903,
4.818645,
0.258537
],
[
-0.557284,
3.955907,
-0.235005
],
[
-1.223593,
1.28352,
1.721859
],
[
1.355834,
0.084705,
-4.943908
],
[
1.516378,
-0.512589,
-0.073906
],
[
1.344327,
-1.045833,
-1.01726
],
[
0.11784,
-0.541898,
-0.62126
],
[
1.801917,
-0.685625,
-1.237672
],
[
0.516513,
-0.768227,
-0.377594
],
[
0.156607,
-0.251011,
-0.086569
],
[
-0.789499,
0.493861,
2.464583
],
[
-1.992889,
0.782414,
-2.605568
],
[
-1.339283,
-2.500252,
0.116381
],
[
-0.255075,
-1.86611,
4.530404
],
[
2.194425,
0.213348,
-1.375802
],
[
-0.38101,
-1.337227,
-0.393288
],
[
0.006244,
0.85534,
-0.798369
],
[
-1.106137,
0.285883,
0.295618
],
[
-0.760618,
0.728063,
-0.722699
],
[
1.438346,
6.060048,
3.630656
],
[
0.680778,
1.195603,
-0.587273
],
[
-1.954842,
-0.747158,
0.92308
],
[
1.248547,
0.562179,
-0.007581
],
[
-3.694407,
1.536757,
1.413121
],
[
0.284419,
3.179834,
1.857895
],
[
-0.192415,
1.013491,
-4.78047
],
[
-1.336918,
-0.825266,
0.352515
],
[
-2.342277,
0.147982,
0.323107
],
[
3.481341,
0.513729,
3.253408
],
[
-0.204212,
-0.016834,
0.524526
],
[
-0.986464,
0.154108,
4.367745
],
[
1.528746,
1.318413,
-1.405359
],
[
-0.077554,
0.197924,
-0.044774
],
[
7.381011,
-1.709773,
-0.786324
],
[
-2.6088,
-1.766529,
-2.452106
],
[
-0.42216,
-2.823525,
-0.793379
],
[
-1.744177,
0.182768,
-1.572736
],
[
-0.152098,
0.993997,
-1.501636
],
[
0.914062,
0.647973,
1.349609
],
[
-2.2392,
-0.295482,
-1.511334
],
[
0.327485,
-0.471838,
-1.099332
],
[
0.681808,
-0.793381,
1.141197
],
[
-0.45578,
-0.665342,
0.732015
],
[
0.934501,
0.247313,
-2.767772
]
] |
[] | null | null | null | null | null | null | 7.617149
| 2.778966
| null |
CO_7526418621659916739745480
|
7526418621659916739745480210783370887702592051605222122053238376901624493282163922688918784154473250743163018599125963771537159835327566843020371413862169
|
8751567074735047505982627187054360133982895993982092176292655933290348063520781321859464149850021851277390955203443075527999024700014881041628132684166089
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.45356,
3.70447,
-0.26262
],
[
0.94629,
7.70285,
0.26692
],
[
4.30078,
4.05275,
2.526
],
[
5.03233,
5.70753,
0.26645
],
[
0.28428,
-0.25587,
8.91282
],
[
0.22984,
9.02566,
5.51062
],
[
8.87983,
5.27679,
9.01881
],
[
1.18549,
3.81273,
3.36607
],
[
3.00176,
8.0839,
5.18248
],
[
8.38582,
3.24405,
6.89982
],
[
2.73533,
0.14391,
0.52226
],
[
7.31755,
0.88469,
1.46758
],
[
0.25889,
1.65132,
1.39931
],
[
6.71729,
7.74945,
-0.36219
],
[
0.84111,
7.09352,
3.45762
],
[
5.56026,
3.71765,
5.51813
],
[
0.71045,
1.95429,
5.91308
],
[
3.75912,
0.99455,
5.29035
],
[
4.53261,
6.1257,
7.33427
],
[
4.56994,
1.32414,
2.31085
],
[
3.3905,
6.92649,
6.34293
],
[
-0.17341,
2.63737,
7.18217
],
[
0.58047,
7.63125,
1.93308
],
[
6.13554,
1.01632,
2.69325
],
[
8.18025,
7.04444,
-0.49916
],
[
6.08985,
4.53904,
-0.07552
],
[
3.70443,
0.89263,
3.56698
],
[
5.4723,
4.01465,
3.90319
],
[
4.20194,
9.31656,
5.16086
],
[
3.93956,
5.27642,
1.31817
],
[
0.42146,
3.08656,
4.73022
],
[
-0.194,
7.9684,
4.37839
],
[
-0.28342,
8.26421,
9.40241
],
[
7.41257,
2.27811,
0.59335
],
[
2.88588,
3.71185,
3.40542
],
[
0.65135,
2.99559,
1.95978
],
[
0.65446,
5.37745,
3.56522
],
[
9.03339,
0.87136,
1.80766
],
[
2.45597,
8.26002,
0.17062
],
[
1.83048,
0.87436,
1.57607
],
[
6.98537,
9.26974,
-0.00781
],
[
3.84387,
5.43653,
8.84177
],
[
5.40462,
5.09895,
6.3866
],
[
9.63556,
8.95304,
6.6231
],
[
4.19573,
0.57617,
0.75577
],
[
0.83085,
6.21611,
-0.34599
],
[
4.66365,
2.82637,
1.40955
],
[
8.6738,
4.64379,
0.25396
],
[
4.77858,
2.25683,
5.7405
],
[
1.63174,
8.72573,
5.9695
],
[
-0.00812,
0.68647,
5.50852
],
[
8.70139,
4.93722,
7.45071
],
[
1.93351,
-0.02046,
8.94868
],
[
2.33203,
1.44078,
6.13877
],
[
9.52318,
0.91975,
9.26716
],
[
7.30222,
3.43807,
5.75076
],
[
2.401,
7.45012,
3.86254
],
[
5.53326,
7.25525,
8.00098
],
[
5.80204,
7.06629,
0.75233
],
[
7.43724,
2.62703,
8.19649
]
] |
[
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_2475"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9925775153895470037571506
|
9925775153895470037571506363406670269452550112142870561337351821672726656803499705648716568223543869619760310154077217029445366836016556549452020046885038
| 2025-04-16T21:38:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.007214
|
[
[
1.461308,
-2.028594,
-1.126048
],
[
3.587,
-0.284201,
-4.534639
],
[
-2.416277,
-2.916327,
-1.064415
],
[
-0.94176,
4.573708,
-1.804562
],
[
-0.176297,
0.27248,
-1.259273
],
[
-2.101694,
-0.017038,
2.584226
],
[
2.656091,
-1.620824,
-1.691321
],
[
1.941615,
-2.086739,
4.136596
],
[
4.342459,
0.282239,
-2.343261
],
[
1.790962,
1.437447,
2.686519
],
[
0.247075,
-3.248266,
2.138398
],
[
0.174794,
3.189951,
-0.840011
],
[
2.984328,
1.340126,
-1.307112
],
[
-6.409435,
0.020423,
1.828281
],
[
-0.963062,
-0.151749,
-2.547001
],
[
-0.094527,
-0.59469,
0.860539
],
[
-4.559966,
-1.562537,
-1.85704
],
[
-2.430288,
-1.635703,
-3.102597
],
[
-0.18368,
0.908679,
1.655422
],
[
-0.186017,
-2.771016,
-2.015939
],
[
-1.497326,
2.039014,
-2.470368
],
[
-0.873453,
-0.997489,
-0.257356
],
[
-1.492617,
-0.772686,
2.01998
],
[
1.574301,
-0.086787,
0.247578
],
[
2.213036,
-0.823602,
-0.241876
],
[
2.48874,
-2.733775,
0.440819
],
[
-0.597308,
0.030992,
1.41782
],
[
-0.624208,
-0.047556,
-0.912638
],
[
-1.160556,
-2.535024,
0.907153
],
[
0.035896,
-1.924202,
0.179024
],
[
-0.283258,
0.966851,
-2.043864
],
[
-3.323609,
-0.099814,
1.907877
],
[
-1.094114,
1.166507,
-0.714289
],
[
0.184022,
-0.15938,
1.089415
],
[
0.737314,
0.989236,
-0.859786
],
[
-0.738079,
-0.176863,
-2.336382
],
[
0.923744,
2.095213,
-0.643357
],
[
-3.964239,
-1.191185,
1.024591
],
[
-1.290436,
0.120235,
0.298583
],
[
-0.765906,
0.123615,
-0.416911
],
[
1.029495,
-1.23638,
-1.423719
],
[
1.01915,
0.630494,
0.017427
],
[
-0.177631,
1.654436,
-0.561536
],
[
2.613051,
-1.003083,
-0.12766
],
[
-0.756365,
1.377189,
-1.459438
],
[
-1.759081,
1.231943,
1.068553
],
[
-1.351893,
3.057787,
2.27178
],
[
0.23844,
0.729154,
1.358706
],
[
3.024397,
3.416722,
1.152989
],
[
-2.239826,
1.189299,
2.354625
],
[
1.083425,
3.603465,
0.681822
],
[
-1.432231,
0.807275,
0.224313
],
[
-0.594275,
1.296495,
0.77941
],
[
4.772377,
-1.240822,
1.7028
],
[
-1.01406,
-0.314072,
0.650627
],
[
0.128322,
-0.065208,
-1.180477
],
[
3.657955,
-1.610619,
2.266678
],
[
1.100911,
-1.26189,
1.099361
],
[
2.107873,
-0.320406,
-1.867601
],
[
-0.611896,
-1.058504,
1.985481
]
] |
[] | null | null | null | null | null | null | 6.665125
| 2.872074
| null |
CO_1949536135201574811265525
|
1949536135201574811265525126290053632615046338996731121133651291031393009113822478825479085095573790809951453303931237427034877732354372691659452951424904
|
9230748708942307242525697920757858419366496746672740770194733411484995952058247624420896189685177825024929261322498686899835026594725044558602994269304116
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.52197,
3.23517,
9.02587
],
[
0.88797,
7.80716,
0.48938
],
[
4.40215,
4.61526,
2.7045
],
[
4.92899,
5.79921,
0.12473
],
[
0.34647,
-0.3006,
8.80364
],
[
0.1963,
8.9917,
5.32482
],
[
8.61501,
5.39848,
8.58081
],
[
1.09063,
4.13969,
2.88241
],
[
2.80534,
8.0181,
5.26922
],
[
8.2143,
3.3641,
6.32477
],
[
2.86417,
0.28886,
0.57797
],
[
7.41727,
1.01373,
0.99456
],
[
0.36989,
1.86418,
1.09441
],
[
6.446,
7.46742,
8.89287
],
[
0.76256,
6.99829,
3.45304
],
[
5.56026,
3.71765,
5.51813
],
[
0.77129,
2.10149,
5.37887
],
[
3.71831,
1.34426,
5.36332
],
[
4.36734,
6.03814,
7.28013
],
[
4.8977,
1.75117,
2.37929
],
[
3.49177,
6.65416,
6.06456
],
[
9.64192,
2.60046,
6.03098
],
[
0.44576,
7.53474,
1.92936
],
[
6.47129,
1.2782,
2.3162
],
[
7.69911,
6.73518,
8.35612
],
[
5.0492,
3.95175,
9.28033
],
[
4.01997,
1.59439,
3.6942
],
[
5.08802,
4.56781,
4.17618
],
[
3.82286,
-0.25772,
5.58198
],
[
4.45683,
5.92743,
1.71359
],
[
0.81272,
3.06952,
4.15478
],
[
-0.23449,
7.78599,
4.35514
],
[
-0.18984,
8.36152,
9.40938
],
[
7.09205,
2.28999,
-0.18516
],
[
2.73678,
4.28767,
2.96166
],
[
0.42137,
3.39464,
1.68696
],
[
0.31971,
5.40263,
3.52645
],
[
9.09465,
1.08372,
1.25506
],
[
2.48601,
8.40307,
0.44608
],
[
1.84426,
1.21357,
1.51423
],
[
6.85519,
9.4403,
-0.21082
],
[
3.49793,
5.62685,
8.68294
],
[
5.0698,
4.60805,
6.79432
],
[
9.41125,
-0.42751,
6.97847
],
[
4.30666,
0.50959,
1.36687
],
[
0.18348,
5.79974,
9.49934
],
[
4.9552,
3.21156,
1.6833
],
[
8.08959,
4.8472,
-0.53539
],
[
4.88037,
2.19282,
5.89301
],
[
1.51318,
8.31934,
6.03135
],
[
0.23951,
0.44696,
4.86215
],
[
8.99029,
4.63404,
7.1261
],
[
2.06591,
-0.39027,
8.85829
],
[
2.22747,
1.95953,
5.82113
],
[
0.09171,
1.25282,
9.34358
],
[
7.1665,
3.66875,
5.13263
],
[
2.10086,
7.88414,
3.66433
],
[
5.31303,
7.4388,
7.58823
],
[
5.88369,
7.15965,
0.21899
],
[
6.99066,
2.97252,
7.37198
]
] |
[
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_8573"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9911846838781801608130058
|
9911846838781801608130058328119302278472872885735910981896328159900556159187250476325350609155282084129541673781161041432560625557280682535420107456441777
| 2025-04-16T18:05:23
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.358638
|
[
[
2.617849,
-1.483823,
0.220227
],
[
3.061562,
1.572584,
-4.965969
],
[
1.040265,
1.755862,
-2.764124
],
[
3.063459,
0.17046,
-1.148139
],
[
0.751829,
0.892186,
1.254385
],
[
0.06115,
2.165435,
0.396321
],
[
-2.134439,
0.988754,
-1.940725
],
[
-0.766423,
-2.559905,
-2.033003
],
[
1.179131,
-2.396313,
-0.417042
],
[
-4.326793,
-1.230349,
1.843524
],
[
-0.863723,
-0.108661,
-1.901496
],
[
-0.348761,
-0.059844,
-0.317687
],
[
0.561854,
2.474565,
4.811103
],
[
0.218384,
-2.90242,
-0.105537
],
[
-0.914661,
-2.072165,
-1.182771
],
[
1.455129,
1.091945,
3.810813
],
[
1.736617,
0.309438,
-0.493496
],
[
-1.070074,
-0.470321,
1.859924
],
[
-0.896911,
-0.686224,
2.319269
],
[
-0.55964,
-3.021898,
0.096394
],
[
-1.084581,
1.310916,
-0.80028
],
[
2.652618,
-1.478002,
-1.073892
],
[
-0.856027,
0.543149,
9.609387
],
[
0.479611,
0.252244,
1.557886
],
[
-0.971111,
-0.020265,
0.034024
],
[
-1.655379,
2.096094,
-0.793054
],
[
0.098979,
0.214764,
-1.974682
],
[
-1.716098,
-0.030308,
-1.387718
],
[
0.690038,
1.465575,
1.973401
],
[
-2.025034,
-0.722363,
3.082371
],
[
-0.518292,
-0.09957,
0.091362
],
[
-0.681653,
-0.853823,
-1.933405
],
[
0.644371,
2.103987,
-2.001069
],
[
-0.191435,
-1.299249,
-0.97482
],
[
2.560882,
0.045323,
0.126055
],
[
0.575072,
0.598784,
1.482587
],
[
-0.388344,
2.328852,
0.573706
],
[
3.223667,
-0.008731,
1.087617
],
[
-0.7849,
-1.107544,
1.234442
],
[
1.231132,
-1.729719,
1.823651
],
[
-0.688749,
1.80882,
-0.389921
],
[
-0.218553,
0.881111,
0.113796
],
[
0.513898,
-4.359862,
-3.954613
],
[
1.518437,
-2.218316,
-1.608463
],
[
-0.529264,
1.390828,
1.734703
],
[
2.141182,
-0.898824,
-0.202669
],
[
0.398158,
1.728321,
-0.633826
],
[
-2.376228,
-3.23601,
-1.183421
],
[
1.416195,
0.502717,
0.706136
],
[
-2.036133,
1.811644,
0.69742
],
[
0.021427,
0.020397,
1.169643
],
[
0.496223,
1.665536,
0.026697
],
[
-1.695766,
-0.303741,
-2.029298
],
[
-0.601731,
-0.268307,
-1.003587
],
[
-0.958124,
-0.678069,
-3.439567
],
[
-0.645347,
0.201669,
-2.043127
],
[
-1.508864,
-0.523009,
-0.901326
],
[
0.395011,
1.73195,
0.343065
],
[
0.199567,
0.557751,
-0.666998
],
[
-0.997254,
2.146877,
2.132502
]
] |
[] | null | null | null | null | null | null | 9.662718
| 2.686327
| null |
CO_6316287948200686011003428
|
6316287948200686011003428532373228636117803484313229275145214429252911284339335689319680563081212848387880203593221626921524574467959181594513401002028196
|
10000930758314859998785739299390308975660761977959301519184056295723213086926466579695903306091070861738845355798579557812047160573680682823802661897087753
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.14716,
3.15586,
-0.25207
],
[
0.56797,
7.31179,
0.98698
],
[
3.76259,
3.871,
2.95084
],
[
4.73895,
5.18419,
0.22493
],
[
-0.05748,
9.17649,
9.10705
],
[
0.2154,
8.68134,
6.31243
],
[
9.00444,
5.23992,
-0.13396
],
[
0.76707,
3.87114,
3.74721
],
[
2.94113,
8.07508,
5.81003
],
[
8.25108,
3.04772,
7.17293
],
[
2.34959,
9.47792,
0.9518
],
[
7.03814,
0.60876,
1.67106
],
[
9.86918,
1.35525,
1.51926
],
[
6.70732,
7.40325,
0.08499
],
[
0.69319,
6.99486,
4.06148
],
[
5.56026,
3.71765,
5.51813
],
[
0.62767,
1.73546,
6.1681
],
[
3.56154,
1.20681,
5.6521
],
[
4.71697,
6.04826,
7.53791
],
[
4.35979,
1.17551,
2.68901
],
[
3.93159,
7.01927,
6.57131
],
[
9.59616,
2.36332,
6.83259
],
[
0.24465,
7.42832,
2.43148
],
[
5.92546,
0.96891,
2.7854
],
[
8.16875,
6.62901,
0.08458
],
[
5.73769,
3.83434,
-0.0862
],
[
3.4934,
1.13801,
4.08216
],
[
5.16285,
4.06474,
3.98247
],
[
3.73087,
9.31097,
5.18022
],
[
3.94453,
4.78005,
1.5027
],
[
0.70154,
2.82071,
4.97225
],
[
-0.21477,
7.43846,
5.40996
],
[
9.76167,
8.344,
-0.27664
],
[
6.87634,
1.85462,
0.66932
],
[
2.31963,
4.22794,
3.55579
],
[
0.17297,
2.98523,
2.41953
],
[
0.21273,
5.3438,
3.95608
],
[
8.47778,
0.85657,
2.24909
],
[
2.14837,
7.87085,
0.78757
],
[
1.25386,
0.64546,
2.22834
],
[
6.9516,
8.76631,
0.85052
],
[
3.84333,
5.04599,
8.61678
],
[
5.58218,
5.14178,
6.61579
],
[
9.32715,
9.25205,
7.23363
],
[
4.01623,
-0.11251,
1.65245
],
[
0.46605,
5.79543,
0.5166
],
[
3.67383,
2.46118,
2.11552
],
[
8.30463,
4.16106,
0.76147
],
[
4.51868,
2.48701,
5.92396
],
[
1.72435,
8.16412,
6.83557
],
[
0.25531,
0.18246,
5.72185
],
[
8.50803,
4.22415,
8.20898
],
[
2.05924,
0.19741,
-0.03429
],
[
2.25687,
1.5812,
6.65213
],
[
9.8054,
1.2988,
-0.01302
],
[
7.13393,
3.31116,
6.01394
],
[
2.27679,
7.36042,
4.45392
],
[
5.79974,
6.80243,
8.45733
],
[
5.65246,
6.40978,
0.88505
],
[
7.40418,
1.93208,
8.15709
]
] |
[
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_2220"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9911372578408451567603605
|
9911372578408451567603605466958681647460415854715162124592999618738313724916792465956562458814151598759775745764729782763217261370295396199308854267069815
| 2025-04-16T20:42:26
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.553182
|
[
[
3.89129,
-3.677385,
4.15918
],
[
-4.294083,
-3.635021,
-0.593385
],
[
3.143724,
-2.124817,
-2.296806
],
[
-2.768747,
5.326004,
1.91012
],
[
-0.38113,
1.816473,
-3.22563
],
[
1.533848,
0.835995,
0.710732
],
[
1.510686,
0.415216,
2.817732
],
[
-1.943841,
-0.514119,
-1.273829
],
[
1.38739,
-3.10461,
-2.498579
],
[
1.636047,
-2.46465,
-1.390938
],
[
5.065031,
2.616997,
0.891632
],
[
-0.076069,
3.850504,
0.90952
],
[
0.174504,
3.474589,
-2.238736
],
[
-2.319681,
-0.561282,
-2.277812
],
[
3.031996,
-0.561771,
2.784091
],
[
-0.425241,
-1.878055,
-0.576884
],
[
0.265883,
1.27235,
0.639711
],
[
4.373689,
1.844725,
-2.498335
],
[
1.394257,
0.139662,
-0.390065
],
[
2.68288,
-2.246289,
0.350035
],
[
-1.368713,
3.2088,
-1.199093
],
[
-0.826674,
0.110059,
0.59363
],
[
-0.805317,
1.605578,
-1.389348
],
[
-1.859773,
0.337377,
-0.916091
],
[
0.151224,
0.803692,
-1.808287
],
[
-0.857949,
-1.875536,
-0.905227
],
[
-1.437523,
1.449998,
1.831819
],
[
1.689566,
0.70218,
0.12889
],
[
-0.427928,
-5.569373,
2.5906
],
[
0.183232,
0.174172,
-1.752761
],
[
0.342006,
-0.550068,
2.32549
],
[
-0.519344,
-0.851931,
-3.379788
],
[
0.547482,
-3.739246,
2.444813
],
[
-1.326314,
1.46697,
-0.754486
],
[
-2.05842,
-0.292984,
1.038799
],
[
1.700131,
1.527992,
0.961455
],
[
-0.837254,
-0.719395,
0.624511
],
[
-3.360655,
-2.444918,
1.974943
],
[
-2.188433,
-2.442358,
-0.099597
],
[
-0.166796,
-0.969779,
0.20019
],
[
0.609149,
-1.517024,
0.041071
],
[
1.632232,
-0.549338,
0.210773
],
[
-1.582219,
2.508211,
2.706014
],
[
1.348467,
0.048819,
0.166125
],
[
-2.049608,
2.34098,
-0.428237
],
[
1.527178,
2.462895,
-2.401525
],
[
-0.438679,
0.908303,
0.163316
],
[
-0.295336,
0.173477,
-0.002784
],
[
0.280046,
-0.329948,
-1.435114
],
[
-2.334804,
0.224584,
-0.152239
],
[
0.328225,
-0.821273,
-0.045212
],
[
-1.025062,
0.600474,
0.257954
],
[
-1.785397,
0.147477,
-1.023129
],
[
-3.648477,
0.584163,
0.292131
],
[
2.442263,
-0.189392,
-1.07681
],
[
-4.137185,
-1.292918,
0.934994
],
[
0.540465,
0.724733,
4.73003
],
[
1.164533,
-0.343596,
2.714409
],
[
-0.173441,
-0.194322,
0.192813
],
[
3.126332,
1.763652,
-4.279628
]
] |
[] | null | null | null | null | null | null | 6.779681
| 2.997793
| null |
CO_8038487732425404805875037
|
8038487732425404805875037464835515916594702266199166692535616908530358117536035107697361839865434125927973909257702317046496281134925967721010148631792420
|
9491351883281191989599114510322960632413685473294785728725158618068761457241128057031901530581408789400859046112504741812872604622337001573559391305116843
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.22831,
2.50543,
9.49333
],
[
0.57326,
7.30202,
1.45557
],
[
3.7344,
3.91195,
2.8202
],
[
4.5125,
5.05353,
0.06404
],
[
0.2844,
9.63575,
-0.46081
],
[
-0.00207,
8.76391,
6.50819
],
[
8.64509,
5.23893,
-0.22994
],
[
0.74859,
3.78343,
3.51803
],
[
2.62208,
8.29288,
5.62845
],
[
7.91996,
3.30417,
7.15046
],
[
2.1968,
9.24301,
1.26037
],
[
7.10699,
0.4405,
1.60882
],
[
-0.05198,
1.26026,
2.34419
],
[
6.47486,
7.40649,
-0.24426
],
[
0.22712,
6.92554,
4.21407
],
[
5.56026,
3.71765,
5.51813
],
[
0.33843,
1.81039,
5.96441
],
[
3.36787,
1.46899,
5.70583
],
[
4.2227,
5.89354,
7.38093
],
[
4.42374,
1.12568,
2.67595
],
[
3.33546,
6.62676,
6.24287
],
[
9.3734,
2.48421,
6.66181
],
[
9.66185,
7.38639,
2.47518
],
[
6.10977,
0.78468,
2.88774
],
[
7.82998,
6.60521,
0.13296
],
[
5.23381,
3.7338,
-0.20958
],
[
3.77614,
1.46214,
4.07212
],
[
4.77972,
3.92582,
4.07561
],
[
3.52104,
-0.10204,
5.62651
],
[
3.78116,
4.98914,
1.61476
],
[
0.24229,
2.51941,
4.46564
],
[
-0.26324,
7.30279,
5.87224
],
[
9.86934,
8.26661,
-0.05273
],
[
6.91406,
1.59649,
0.43072
],
[
2.33476,
3.94986,
3.46084
],
[
0.06093,
2.91682,
2.20402
],
[
0.35025,
5.30285,
4.01567
],
[
8.54019,
0.78222,
2.45375
],
[
2.16823,
7.66763,
1.47566
],
[
1.3489,
0.50705,
2.71396
],
[
6.53686,
8.92603,
0.27724
],
[
3.28585,
5.09263,
8.57267
],
[
5.32158,
4.93565,
6.44741
],
[
9.22574,
8.86794,
7.55527
],
[
3.86213,
9.36739,
1.6261
],
[
9.89984,
5.47764,
0.91542
],
[
4.10155,
2.49683,
1.88281
],
[
7.74719,
4.01086,
0.28814
],
[
4.57356,
2.50209,
6.32259
],
[
1.7064,
8.74388,
6.85879
],
[
-0.1649,
0.25488,
6.00201
],
[
8.68672,
4.37079,
8.13348
],
[
1.9672,
9.73211,
-0.26841
],
[
2.01646,
1.90988,
6.35076
],
[
9.46773,
0.9525,
0.37221
],
[
7.48862,
3.82103,
5.61526
],
[
1.78086,
7.65896,
4.03187
],
[
5.3332,
6.96316,
8.00542
],
[
5.4115,
6.38159,
0.43067
],
[
6.65934,
2.28726,
8.00477
]
] |
[
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_1622"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9923598396184495481352522
|
9923598396184495481352522333588409883851749691491528041038342348614503437816509706334728117355539832314132037523884323732148355575770912620452081566650674
| 2025-04-16T16:56:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.159475
|
[
[
-1.16661,
0.668661,
-3.737888
],
[
2.718145,
-2.421592,
-1.548022
],
[
1.679807,
-1.892628,
-3.023516
],
[
1.150125,
3.223181,
-3.25574
],
[
0.865127,
-0.819528,
0.837187
],
[
1.27022,
1.31693,
0.368995
],
[
-1.479908,
0.849605,
-0.617269
],
[
-1.139175,
-1.311214,
-3.646768
],
[
0.869866,
0.94308,
1.548608
],
[
-2.081145,
0.350931,
-3.841458
],
[
0.328051,
-3.932971,
-3.778665
],
[
0.998455,
-3.01597,
2.538876
],
[
1.501222,
0.188866,
1.313227
],
[
-0.874541,
-4.977411,
-0.938734
],
[
-0.694568,
-0.16239,
-2.754144
],
[
1.817416,
-0.28485,
3.285395
],
[
1.391462,
-0.007522,
-0.67538
],
[
1.786594,
3.967123,
-3.223966
],
[
-0.899542,
-3.585212,
-3.076193
],
[
-0.920838,
-0.332658,
-2.900474
],
[
-0.224206,
0.420267,
1.400273
],
[
-0.244496,
-0.206998,
2.214524
],
[
-0.640379,
1.356207,
0.463563
],
[
1.801333,
-0.761768,
0.77965
],
[
-2.127236,
1.951357,
-1.632781
],
[
-1.055318,
-0.876582,
0.550185
],
[
0.385764,
-0.855154,
1.765484
],
[
-0.620997,
0.815597,
-0.20488
],
[
0.011819,
-4.140592,
1.03037
],
[
0.165844,
-1.482117,
3.598716
],
[
-0.026072,
0.526218,
-2.058964
],
[
-0.473221,
1.42803,
1.807925
],
[
-0.240018,
-0.33106,
0.524486
],
[
0.532279,
1.559205,
-1.283467
],
[
0.02395,
-0.168609,
1.603742
],
[
0.930524,
0.486808,
0.873072
],
[
0.03114,
2.110863,
1.21644
],
[
-4.407987,
-0.638544,
-0.69004
],
[
-2.445368,
3.606319,
0.988638
],
[
-2.479155,
1.057837,
-0.036873
],
[
0.568286,
3.494262,
0.94241
],
[
0.722802,
0.898984,
0.832229
],
[
-0.179153,
1.9941,
0.751458
],
[
-0.93877,
-0.806116,
-1.204712
],
[
0.975701,
0.972163,
2.643613
],
[
1.637165,
0.519963,
0.180891
],
[
-1.419177,
1.51792,
0.025358
],
[
1.100932,
-1.083598,
-0.845678
],
[
-2.149492,
-2.735784,
-1.300354
],
[
-1.908384,
-2.007732,
0.431419
],
[
0.594751,
1.099427,
-0.118642
],
[
2.800673,
1.714561,
2.852345
],
[
1.970012,
1.356107,
1.515685
],
[
-2.460171,
-0.632045,
1.593041
],
[
1.0514,
1.47561,
-0.25708
],
[
-0.272518,
-0.730964,
0.527036
],
[
0.875473,
-0.521649,
-1.011107
],
[
3.490771,
1.442846,
2.662394
],
[
-1.666861,
0.475177,
-0.695719
],
[
-0.787294,
-3.054828,
4.704867
]
] |
[] | null | null | null | null | null | null | 5.66459
| 2.830069
| null |
CO_1197872133135247152223380
|
11978721331352471522233807448785430120396464621398953865119548715981085314554844735098636975468711467689108451302749812327742318191444073006174267988233286
|
4204212186173884726288701837262141579943127769863083347938188935397285326575496005411773654876694649500285755841083577096816383187463053390824958654599791
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.34365,
2.92402,
-0.07116
],
[
0.92453,
7.08891,
1.02662
],
[
4.0598,
3.91135,
3.0003
],
[
4.99638,
4.99528,
0.5667
],
[
-0.15347,
8.75933,
9.02465
],
[
0.30469,
8.30936,
6.04156
],
[
9.20786,
4.99957,
-0.44124
],
[
1.21356,
3.25985,
3.96846
],
[
3.22606,
7.96646,
5.72214
],
[
8.10086,
2.96705,
7.03599
],
[
2.55839,
9.37743,
0.78173
],
[
7.45122,
0.349,
1.60358
],
[
0.16591,
1.05983,
1.99559
],
[
6.94191,
7.15628,
0.12568
],
[
1.1779,
6.39637,
4.13481
],
[
5.56026,
3.71765,
5.51813
],
[
0.46135,
1.35819,
6.08047
],
[
3.77293,
0.99917,
5.69352
],
[
4.5446,
5.80344,
7.83603
],
[
4.7756,
1.0601,
2.7465
],
[
3.86987,
6.75596,
6.59321
],
[
9.17236,
1.82074,
6.53899
],
[
0.77355,
6.77238,
2.59292
],
[
6.16654,
0.29142,
2.63466
],
[
8.31549,
6.13074,
0.32344
],
[
6.12901,
3.93812,
0.1464
],
[
3.74105,
0.89507,
3.94165
],
[
4.98527,
4.4742,
4.19371
],
[
4.24253,
9.35721,
5.53607
],
[
3.76338,
4.77211,
1.53162
],
[
0.54542,
2.8034,
5.35375
],
[
0.07404,
6.90334,
5.19818
],
[
-0.02348,
8.04322,
0.09523
],
[
7.01791,
1.4723,
0.57772
],
[
2.66637,
3.17057,
3.21754
],
[
0.34805,
2.54337,
2.63186
],
[
1.02577,
4.80933,
3.96317
],
[
8.99449,
0.38308,
2.51358
],
[
2.62017,
7.45876,
0.76747
],
[
1.60891,
0.19328,
2.38798
],
[
7.35205,
8.61273,
0.36324
],
[
3.80977,
4.84264,
8.99263
],
[
5.10487,
4.56733,
6.82006
],
[
9.5466,
8.48232,
7.10731
],
[
4.02201,
0.36392,
1.20363
],
[
0.66281,
5.56123,
0.29697
],
[
5.14623,
2.61892,
2.54038
],
[
8.66497,
3.69596,
0.43331
],
[
4.91519,
2.27864,
5.9787
],
[
1.93763,
8.78466,
6.32175
],
[
-0.06946,
-0.1667,
5.66431
],
[
8.488,
4.31548,
7.78322
],
[
1.43359,
8.91621,
9.12172
],
[
2.27785,
1.45185,
5.98564
],
[
9.52916,
0.64657,
0.1012
],
[
7.24492,
3.55493,
5.60845
],
[
2.55038,
7.17347,
4.47805
],
[
5.61593,
6.67285,
8.5511
],
[
6.01073,
6.23945,
1.15927
],
[
6.92624,
2.49303,
7.97392
]
] |
[
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_8407"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9919382440621509106453968
|
9919382440621509106453968047527541518060088532595995733000805943829773926278638172170953229271844859826933706526196684037994476345682917118444975552119500
| 2025-04-16T16:32:50
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.750912
|
[
[
3.456009,
0.446755,
0.013246
],
[
0.973738,
2.485371,
-2.659564
],
[
-3.462036,
3.831416,
3.958647
],
[
4.436623,
0.405538,
-0.288818
],
[
1.919585,
1.750225,
-0.446585
],
[
4.814598,
-3.23006,
3.109326
],
[
-2.71243,
1.566021,
1.644805
],
[
1.124731,
-1.77415,
1.214289
],
[
-0.963807,
0.878697,
-1.519566
],
[
-4.333451,
1.170613,
-0.581547
],
[
3.109411,
1.480482,
-0.972607
],
[
-0.94888,
-1.515325,
-2.714157
],
[
0.983941,
1.104458,
-2.695299
],
[
3.431548,
3.215278,
-3.638148
],
[
2.659526,
-2.304717,
3.636842
],
[
-0.188186,
-2.081643,
5.681844
],
[
0.729815,
-3.251365,
2.557124
],
[
1.860037,
-1.864864,
0.637851
],
[
-3.164352,
2.665728,
-2.350498
],
[
-5.054531,
0.52121,
3.432424
],
[
1.591085,
-3.281478,
1.585698
],
[
0.156165,
2.322144,
1.21507
],
[
-0.159802,
0.218836,
-2.406921
],
[
3.106973,
0.497736,
-1.185035
],
[
0.870613,
0.044713,
1.30511
],
[
-1.682782,
0.773775,
1.601358
],
[
-0.089221,
0.622784,
0.107018
],
[
-1.361669,
0.706173,
-4.473821
],
[
-0.253813,
0.312523,
-0.63286
],
[
0.156587,
-1.707407,
1.095255
],
[
-0.492619,
2.616408,
-3.804539
],
[
-1.591548,
-1.06242,
-0.534408
],
[
1.231816,
-1.95763,
2.530805
],
[
-0.092037,
-0.080183,
1.291999
],
[
2.356381,
0.203089,
0.410491
],
[
-1.166578,
-2.365559,
-0.168929
],
[
2.257563,
-0.047962,
-3.176228
],
[
0.778571,
0.906414,
1.546954
],
[
-1.92103,
-1.45592,
1.845687
],
[
-3.66456,
3.109598,
2.862537
],
[
-0.612827,
-1.972293,
0.147769
],
[
-1.164936,
1.530247,
-4.54912
],
[
0.14745,
-0.564818,
-1.906332
],
[
-0.711681,
0.491465,
-1.691546
],
[
-2.074378,
-1.762064,
-1.517814
],
[
-0.722992,
0.047109,
0.176823
],
[
2.202831,
-2.579127,
-2.179339
],
[
1.636632,
-1.432318,
-2.619383
],
[
-0.321425,
0.479739,
-1.891535
],
[
-3.093938,
0.37729,
0.830052
],
[
0.23159,
3.719674,
-2.429285
],
[
1.567865,
0.530919,
-1.006511
],
[
-1.015128,
-0.333703,
-1.538988
],
[
-0.950575,
0.677709,
0.197226
],
[
0.197051,
-1.339247,
1.57268
],
[
3.950134,
-0.532253,
0.832177
],
[
-2.39806,
0.221794,
0.396127
],
[
-0.720571,
0.774604,
2.008876
],
[
-2.7436,
-3.377305,
2.819576
],
[
-2.091943,
-0.83452,
3.310963
]
] |
[] | null | null | null | null | null | null | 6.578871
| 3.283834
| null |
CO_3426464079182747978397204
|
3426464079182747978397204264996957774957818400497690184130297847911536435466155670619280763319349636473328573549349380012422833193670094949099785252017308
|
2474512278216926785322509543645925235627543325503046496912469655184189106411953044350088790784655203248720565037477942354648091107394129060042216262546262
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.89709,
2.58432,
9.21802
],
[
1.24649,
7.0735,
0.80201
],
[
4.19291,
3.97766,
2.68554
],
[
5.18874,
5.44314,
0.36784
],
[
0.44206,
8.9339,
8.80569
],
[
0.33975,
8.8235,
5.84712
],
[
9.47833,
5.05225,
-0.59393
],
[
0.94833,
3.94873,
3.27144
],
[
3.4371,
8.00803,
5.72699
],
[
8.54104,
3.13787,
6.66704
],
[
3.0386,
9.2241,
0.39544
],
[
7.79767,
0.71569,
1.34433
],
[
0.75476,
1.44313,
1.5822
],
[
7.31944,
7.36655,
-0.26956
],
[
1.15636,
6.79789,
3.89204
],
[
5.56026,
3.71765,
5.51813
],
[
0.77593,
1.72407,
5.43316
],
[
3.995,
1.09445,
5.29988
],
[
5.00822,
5.88252,
7.80509
],
[
5.23534,
1.1332,
2.25921
],
[
4.07821,
7.30544,
6.9967
],
[
-0.20584,
2.53581,
6.39331
],
[
0.92469,
7.11315,
2.38226
],
[
6.74854,
0.9332,
2.63306
],
[
8.6516,
6.47782,
-0.35293
],
[
5.64722,
3.59873,
9.36164
],
[
4.46607,
0.84742,
3.73261
],
[
4.90578,
4.15107,
4.19987
],
[
4.3526,
9.36229,
5.40897
],
[
4.47538,
5.31204,
1.76151
],
[
0.6776,
2.46472,
4.10109
],
[
0.17934,
7.71708,
4.73234
],
[
0.37831,
8.28698,
-0.14107
],
[
7.25029,
1.69844,
0.06659
],
[
2.52245,
4.27301,
3.0567
],
[
0.83332,
3.19485,
1.76544
],
[
0.31264,
5.1976,
4.29072
],
[
9.35235,
0.72711,
1.72406
],
[
2.87248,
7.62989,
0.5062
],
[
2.14795,
0.37298,
1.79478
],
[
7.61307,
9.02794,
0.0596
],
[
3.97241,
5.41665,
9.11017
],
[
5.04258,
4.64026,
6.83023
],
[
-0.12253,
8.45434,
7.38796
],
[
4.71132,
0.06349,
1.22387
],
[
1.03293,
5.55742,
0.19106
],
[
4.39556,
2.60973,
2.02668
],
[
8.35245,
4.14089,
0.33844
],
[
4.91995,
2.22371,
6.10583
],
[
2.05001,
8.78756,
5.97769
],
[
-0.16843,
0.33972,
5.81969
],
[
8.88002,
4.29052,
7.74855
],
[
2.14647,
9.06866,
8.84275
],
[
2.39665,
1.41463,
5.54615
],
[
0.12384,
0.76253,
9.7697
],
[
7.15076,
3.66977,
5.53218
],
[
2.91852,
6.9832,
4.35621
],
[
6.49799,
6.49142,
7.9845
],
[
6.12816,
6.93342,
0.58237
],
[
7.62572,
2.22689,
7.63438
]
] |
[
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_7919"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3965654131352998201187207
|
3965654131352998201187207328505927292738068598612453108617848363216598518829557067578928177846845617401691761709545611964355408460692954269025186829188691
| 2025-04-16T20:19:31
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.253204
|
[
[
0.663446,
-0.229122,
-1.046214
],
[
2.680307,
-3.780017,
1.873424
],
[
4.002071,
-0.672207,
-1.74103
],
[
1.639277,
-0.919007,
1.719698
],
[
0.594225,
1.656801,
0.620426
],
[
3.945834,
-0.48453,
-7.369774
],
[
-4.777306,
-4.76622,
-3.740883
],
[
-2.690209,
-2.549804,
0.579609
],
[
0.012052,
1.291162,
1.662767
],
[
-0.973219,
-1.37655,
-2.306434
],
[
-1.801395,
-1.050777,
-0.50333
],
[
-0.423769,
3.725365,
3.747947
],
[
-2.13349,
-1.41977,
-0.135935
],
[
-3.81179,
2.151493,
-1.632687
],
[
1.866863,
4.310129,
0.176018
],
[
-1.286278,
-0.346801,
0.84888
],
[
-1.616301,
0.900243,
0.89097
],
[
-1.661267,
1.969795,
-3.246357
],
[
2.844991,
0.169079,
0.724407
],
[
4.196768,
-0.930654,
-1.728185
],
[
-1.372922,
3.659169,
-1.663064
],
[
-2.357053,
-0.314381,
1.95869
],
[
0.07373,
0.401981,
-0.16034
],
[
-0.848658,
0.791349,
-0.729578
],
[
0.382092,
0.250988,
0.232445
],
[
-0.831615,
1.545676,
-1.161959
],
[
-1.256404,
0.315823,
4.627904
],
[
-2.246169,
0.09787,
-3.42841
],
[
-0.20473,
-6.879772,
1.136096
],
[
-0.508473,
-0.005124,
-0.641202
],
[
0.295934,
0.845106,
-1.559961
],
[
-1.446101,
0.451927,
2.446816
],
[
2.371143,
1.712691,
-2.518892
],
[
-0.689019,
-1.027254,
-0.698009
],
[
-1.851377,
0.922313,
0.888692
],
[
2.007685,
3.612771,
2.168868
],
[
1.326454,
-5.611332,
-1.455018
],
[
0.187113,
-1.641218,
-0.464501
],
[
-2.650955,
0.839247,
-0.29499
],
[
1.555419,
-1.65394,
-0.95536
],
[
-0.930982,
-3.018147,
-1.562054
],
[
-0.422004,
-1.091465,
2.949157
],
[
1.151048,
-0.483682,
0.867677
],
[
-2.053214,
0.821373,
6.096606
],
[
-0.050301,
0.537883,
-0.010055
],
[
6.481189,
4.368649,
2.88858
],
[
-0.947951,
2.082926,
1.190464
],
[
1.97396,
1.935935,
0.050072
],
[
1.917732,
1.23126,
0.066622
],
[
-0.138039,
-0.629646,
-3.321241
],
[
0.456681,
0.611613,
0.927132
],
[
0.518273,
2.097564,
2.756792
],
[
-2.947483,
-0.076513,
0.596544
],
[
1.40248,
0.368407,
-0.116104
],
[
0.095147,
-2.601547,
-0.331548
],
[
-0.383264,
-0.016481,
0.618722
],
[
0.060092,
1.101158,
-1.134562
],
[
-0.044708,
-0.957149,
-0.676141
],
[
-0.020689,
-2.030365,
1.174362
],
[
0.70621,
-0.213806,
-0.175015
]
] |
[] | null | null | null | null | null | null | 8.373646
| 3.097367
| null |
CO_7490712827143524366059275
|
7490712827143524366059275203926881103055535473206031045352326007708211523415839669113466112995925780838680279062233549665656621566695697246230889601968757
|
5000248221062253074247303667931611227334688320284537934502556450058350431210775338963938550565271615694804578769517767627253705541186152700620101009785199
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.58034,
3.33667,
-0.36837
],
[
0.01663,
7.67247,
1.19932
],
[
3.89579,
4.06542,
2.76809
],
[
4.41338,
5.75651,
0.05035
],
[
9.52864,
9.06393,
8.72335
],
[
-0.27275,
8.8741,
6.40992
],
[
8.52143,
5.38893,
-0.3029
],
[
0.82768,
4.04828,
3.4228
],
[
2.41359,
8.08668,
5.7862
],
[
8.07468,
3.25494,
7.08094
],
[
2.01143,
9.61507,
1.00824
],
[
6.92603,
0.80272,
1.31928
],
[
9.83048,
1.82195,
1.3266
],
[
6.47433,
7.68935,
-0.35803
],
[
0.06104,
6.90063,
4.13012
],
[
5.56026,
3.71765,
5.51813
],
[
0.44257,
1.89982,
5.78732
],
[
3.43796,
1.37216,
5.71042
],
[
4.33634,
6.11726,
7.27392
],
[
4.26586,
1.22008,
2.61058
],
[
3.21953,
6.81173,
6.44496
],
[
9.60059,
2.81831,
6.4303
],
[
9.51965,
7.46723,
2.36052
],
[
5.901,
0.69999,
2.65598
],
[
7.35174,
6.4434,
-0.04136
],
[
5.33958,
4.31234,
-0.06058
],
[
3.48548,
1.30266,
3.93497
],
[
5.18178,
4.00158,
3.9849
],
[
3.34388,
-0.12094,
6.05891
],
[
3.95184,
5.34481,
1.6756
],
[
0.38084,
2.78052,
4.43898
],
[
9.32889,
7.65937,
4.87396
],
[
9.1256,
8.57992,
-0.03539
],
[
6.34314,
1.9221,
0.31493
],
[
2.44706,
4.04538,
3.39282
],
[
0.20594,
3.39475,
1.93351
],
[
-0.06617,
5.3794,
4.03822
],
[
8.30637,
1.57195,
1.9273
],
[
1.72024,
7.97216,
1.32958
],
[
0.96068,
0.8953,
2.34857
],
[
6.96271,
9.17908,
0.13718
],
[
3.45209,
5.35039,
8.38628
],
[
4.92784,
5.07016,
6.19262
],
[
8.8268,
8.60303,
7.23094
],
[
3.64068,
0.01011,
1.71229
],
[
9.76037,
5.96303,
0.25586
],
[
4.1822,
2.6415,
1.83329
],
[
7.86237,
3.99541,
0.35194
],
[
4.55217,
2.42369,
6.08827
],
[
1.29241,
8.6339,
7.00223
],
[
9.74044,
0.32049,
5.50229
],
[
8.34832,
4.55572,
7.92244
],
[
1.26177,
9.13743,
9.29941
],
[
1.95934,
1.86682,
6.26867
],
[
9.68505,
1.51572,
-0.31703
],
[
7.18129,
3.50764,
5.65989
],
[
1.66038,
7.20285,
4.62413
],
[
5.53904,
7.14351,
7.95471
],
[
4.97308,
7.35685,
0.26389
],
[
6.76284,
2.56267,
7.97568
]
] |
[
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_7711"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3969319836744656431957542
|
3969319836744656431957542968525754801432438465354459769725427098538292100111324302856280577257275772127538610802047624610382809395397027448292968115272870
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.461127
|
[
[
-3.202846,
2.623017,
-1.922376
],
[
-3.196675,
-2.184505,
-0.387714
],
[
0.568041,
-1.397629,
-2.2497
],
[
3.915889,
-1.61388,
-1.043958
],
[
-1.534059,
-0.153327,
0.038914
],
[
-0.801086,
-1.007005,
2.848618
],
[
2.464557,
-3.511826,
-1.884038
],
[
-3.425485,
-0.601481,
2.979618
],
[
-2.227236,
-1.519212,
-0.141091
],
[
-0.061287,
2.824055,
-3.488798
],
[
0.056501,
0.25758,
2.354717
],
[
-3.666937,
0.864531,
-1.245446
],
[
-3.225023,
-1.734666,
1.945615
],
[
-0.650121,
-2.92165,
-1.8675
],
[
-0.861985,
1.802071,
0.559481
],
[
5.886477,
-3.06456,
-2.565913
],
[
1.114149,
-3.059579,
-1.049496
],
[
-3.399109,
3.922165,
5.292883
],
[
1.772082,
0.297132,
0.805189
],
[
2.888963,
-0.722095,
1.985842
],
[
0.981635,
0.506118,
0.554869
],
[
0.832126,
-0.349021,
1.010354
],
[
1.049802,
-0.597332,
-0.430122
],
[
-0.434535,
1.317588,
-1.150059
],
[
-3.99673,
4.183885,
0.846466
],
[
0.789305,
0.489368,
-1.29119
],
[
1.29925,
-1.337041,
-6.432701
],
[
-1.149244,
3.119457,
2.307635
],
[
-1.087668,
-1.705063,
0.133839
],
[
-1.433242,
-0.153931,
2.630862
],
[
0.949552,
1.800972,
-2.65271
],
[
-0.611382,
-0.647022,
0.523372
],
[
0.551619,
2.016597,
-0.762032
],
[
0.839756,
-5.249964,
3.871719
],
[
0.471676,
0.650592,
0.967961
],
[
-0.672388,
0.901518,
-1.183296
],
[
2.688055,
0.488781,
-1.016249
],
[
4.812726,
0.750532,
0.217397
],
[
2.767315,
1.173448,
0.426525
],
[
0.338922,
-0.581936,
-2.119976
],
[
0.893416,
0.372464,
-0.118124
],
[
-2.189303,
-1.179156,
-2.802069
],
[
-2.155083,
2.664393,
1.905784
],
[
2.323588,
0.181554,
-1.128139
],
[
-2.515876,
-2.910948,
-2.662464
],
[
-0.00504,
0.942545,
-0.269357
],
[
-0.823145,
1.188036,
-1.042254
],
[
-0.479139,
-0.119905,
0.433081
],
[
-0.433727,
0.70582,
1.161841
],
[
0.844056,
0.618561,
-2.192694
],
[
1.577766,
1.614119,
2.086934
],
[
0.815518,
-1.266616,
0.893458
],
[
1.084564,
1.806141,
0.081303
],
[
0.376267,
-0.578094,
0.163399
],
[
0.761119,
-0.979826,
-1.647596
],
[
-1.320512,
0.343645,
2.113625
],
[
-0.695663,
-0.531094,
0.382641
],
[
0.828383,
-0.087502,
1.842007
],
[
0.646786,
2.404571,
0.198602
],
[
-0.932124,
-1.063558,
3.165128
]
] |
[] | null | null | null | null | null | null | 7.412957
| 2.976436
| null |
CO_5249845646647443344037428
|
5249845646647443344037428587380167149565004219285647470621882804181856352778007509480967912108702050911915287648453970103645778648835646711298383201689552
|
4279521106788039233483505859784888030258715121624673423654675715235956714115375142323824139188046255267371222885579588021501393892369953645666389037949526
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.50479,
2.92327,
9.30407
],
[
1.56518,
7.61874,
0.33911
],
[
4.78311,
4.2681,
2.67137
],
[
5.58143,
5.72787,
0.12142
],
[
0.74998,
9.1098,
7.95005
],
[
0.23184,
9.05393,
5.15903
],
[
9.27801,
5.14826,
8.84068
],
[
1.64349,
4.01252,
2.85193
],
[
3.22821,
8.17543,
5.52416
],
[
8.47565,
3.26611,
6.58258
],
[
3.26932,
-0.00512,
0.53937
],
[
7.84731,
0.86823,
1.01074
],
[
1.01393,
1.68452,
0.98032
],
[
7.05277,
7.23805,
9.10179
],
[
1.27857,
6.97948,
3.28772
],
[
5.56026,
3.71765,
5.51813
],
[
0.75539,
2.00121,
5.20566
],
[
4.04973,
0.91978,
5.09387
],
[
4.79671,
6.16414,
7.34344
],
[
5.28124,
1.24945,
2.31762
],
[
3.64072,
6.77931,
6.3265
],
[
-0.25716,
2.55523,
6.29589
],
[
0.91538,
7.7403,
1.86803
],
[
6.85503,
0.60549,
2.37203
],
[
8.51751,
6.4589,
8.88152
],
[
6.362,
4.3218,
-0.28727
],
[
4.50516,
0.73144,
3.68945
],
[
5.66249,
4.20256,
3.96601
],
[
4.38325,
-0.35014,
6.0486
],
[
4.93626,
5.38801,
1.50098
],
[
0.98067,
3.12267,
4.14849
],
[
0.19022,
7.72468,
4.2585
],
[
0.40304,
7.83439,
9.02595
],
[
7.27712,
2.16994,
-0.06639
],
[
3.19715,
4.19699,
2.87491
],
[
1.37074,
3.12169,
1.56255
],
[
0.73609,
5.39344,
3.23628
],
[
9.32924,
1.20182,
1.26022
],
[
3.03544,
8.15537,
0.43238
],
[
2.16158,
0.73052,
1.67796
],
[
7.37537,
9.30397,
-0.39217
],
[
4.3837,
6.07616,
8.98638
],
[
5.37923,
4.68362,
6.7196
],
[
9.43479,
9.08448,
6.38982
],
[
4.63776,
0.86935,
0.93632
],
[
1.20526,
6.00421,
-0.08853
],
[
5.38843,
2.81092,
2.21938
],
[
9.18443,
4.3729,
-0.20594
],
[
4.90857,
2.23574,
5.54784
],
[
1.65359,
8.60106,
6.23354
],
[
-0.0191,
0.4847,
4.62066
],
[
8.99968,
4.75302,
7.20043
],
[
2.38652,
9.13454,
8.37202
],
[
2.38046,
1.40155,
5.38826
],
[
0.36258,
0.84337,
9.34984
],
[
7.39383,
3.42709,
5.31677
],
[
2.77902,
7.61898,
3.96562
],
[
6.12966,
7.13045,
7.52121
],
[
6.86151,
6.7004,
0.30899
],
[
7.67129,
2.53096,
7.68503
]
] |
[
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_669"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3969360454489387535867519
|
3969360454489387535867519628515344904455952777782392387547541974700848801654872455638712968241374780055608189799189265986118067637234765214210314662184275
| 2025-04-16T20:53:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.406256
|
[
[
-0.758204,
4.990931,
-0.775261
],
[
2.373387,
-0.822749,
3.056421
],
[
-2.957865,
2.325868,
-4.252608
],
[
-0.260226,
-1.266109,
1.136899
],
[
1.956785,
-2.557706,
0.603601
],
[
3.258636,
4.332337,
2.306082
],
[
-1.265276,
-1.414202,
1.833551
],
[
-1.6396,
1.578149,
0.213368
],
[
-3.526269,
2.480219,
0.35674
],
[
0.19622,
2.152026,
-1.398857
],
[
-0.761449,
-0.658786,
2.062892
],
[
1.863214,
-5.311133,
-1.349744
],
[
-0.519498,
2.572702,
1.699198
],
[
0.670407,
0.582232,
0.51735
],
[
-5.384181,
-3.550531,
1.382728
],
[
-3.619283,
-0.429908,
-2.968693
],
[
2.739712,
1.807797,
-0.352701
],
[
-2.985146,
1.964365,
2.857693
],
[
3.499201,
1.26266,
-0.438017
],
[
0.5897,
-1.292434,
-4.178846
],
[
-1.246341,
0.890925,
-1.647902
],
[
0.9906,
-1.486837,
-0.75854
],
[
0.062885,
1.772488,
-4.330093
],
[
-1.883326,
0.202193,
-0.348554
],
[
-0.074389,
1.486185,
-1.840715
],
[
0.230372,
-0.658842,
-0.155436
],
[
-0.45773,
-0.251323,
-0.910255
],
[
0.997845,
0.054886,
2.832784
],
[
0.958414,
1.205915,
1.189801
],
[
0.517587,
-0.523654,
0.973548
],
[
-1.115109,
-2.101421,
2.015111
],
[
1.305953,
-4.962263,
-4.128525
],
[
-2.511851,
3.034002,
-3.252429
],
[
1.343729,
1.292249,
-1.094001
],
[
4.051828,
0.33507,
0.724318
],
[
-2.386034,
-1.750102,
-2.189818
],
[
1.567045,
0.645379,
1.10093
],
[
-0.642843,
2.072141,
-1.57956
],
[
0.604678,
0.229068,
-0.11561
],
[
1.732137,
-2.624427,
-0.479637
],
[
0.450057,
2.496143,
2.849943
],
[
-1.289366,
-1.470079,
1.685565
],
[
-0.680309,
0.734794,
1.016382
],
[
0.00226,
1.251562,
2.468363
],
[
3.067341,
1.073899,
3.515272
],
[
-2.41805,
1.313483,
-1.915074
],
[
0.372121,
-0.948369,
-0.0285
],
[
0.598659,
-2.028661,
-1.059956
],
[
0.57913,
-1.054193,
0.016809
],
[
-0.080311,
-1.782975,
-0.590091
],
[
-0.170454,
1.074517,
-0.283271
],
[
1.070262,
0.595111,
1.927017
],
[
-2.98213,
-0.970431,
-1.481208
],
[
1.786992,
-0.211946,
-0.821685
],
[
0.965425,
0.89261,
1.143725
],
[
1.511099,
-1.696928,
0.380184
],
[
1.980053,
-1.29217,
-0.201621
],
[
0.911998,
-3.733548,
1.602132
],
[
-0.850082,
-0.404304,
-1.250004
],
[
-2.349574,
-1.440797,
2.710034
]
] |
[] | null | null | null | null | null | null | 6.59603
| 3.025295
| null |
CO_9479042658510417837726692
|
9479042658510417837726692577086140283787392080147647498260490982225524088051453311015826554244680683462951864963806217540535343457931964793087422490195630
|
5968267865481044786995226023009245019954693512023973691260047203936005112124725466060317900183642847493575239750773829860924832693754477920777352118268732
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.05235,
2.7984,
9.26732
],
[
0.90411,
7.51099,
0.46022
],
[
4.22431,
4.13751,
2.7292
],
[
5.32279,
5.78364,
0.12248
],
[
-0.19292,
9.18033,
8.15068
],
[
-0.21633,
8.55735,
5.37395
],
[
8.93884,
5.09887,
8.74652
],
[
1.02369,
3.78093,
2.76048
],
[
2.79569,
7.88397,
5.42476
],
[
8.30534,
3.26311,
6.54896
],
[
2.51245,
0.03234,
0.42325
],
[
7.26763,
0.92121,
1.05981
],
[
0.09302,
1.47886,
1.03011
],
[
6.38357,
7.26175,
8.90157
],
[
0.83038,
6.85333,
3.37492
],
[
5.56026,
3.71765,
5.51813
],
[
0.27936,
1.61767,
5.06851
],
[
3.64626,
0.90437,
5.02524
],
[
4.32412,
6.12807,
7.27729
],
[
4.66131,
1.26051,
2.18336
],
[
3.08823,
6.72521,
6.51019
],
[
9.45751,
2.49413,
5.79331
],
[
0.44725,
7.64663,
2.10227
],
[
6.29063,
0.77725,
2.34015
],
[
7.72604,
6.18783,
9.01486
],
[
5.74784,
3.94222,
9.35606
],
[
3.92278,
0.77309,
3.48031
],
[
5.22304,
4.2651,
3.90579
],
[
3.78314,
9.05704,
4.88068
],
[
4.42845,
5.31803,
1.44303
],
[
0.43024,
2.7159,
3.79447
],
[
9.48085,
7.28151,
4.1733
],
[
-0.1505,
7.80513,
9.25322
],
[
6.74765,
2.17167,
0.23624
],
[
2.54457,
4.13911,
2.97514
],
[
0.75794,
3.09382,
1.34358
],
[
0.27733,
5.27715,
2.9551
],
[
8.85536,
0.73914,
1.63555
],
[
2.39759,
8.2164,
0.39021
],
[
1.45378,
0.83764,
1.49516
],
[
6.71438,
8.82154,
9.12113
],
[
4.0259,
5.79492,
8.77286
],
[
4.94589,
4.85706,
6.44673
],
[
9.03828,
8.50967,
6.43047
],
[
3.95563,
0.64158,
0.57751
],
[
0.84617,
5.89162,
0.07086
],
[
4.52023,
2.8169,
1.8767
],
[
8.57763,
4.48537,
-0.1375
],
[
4.55537,
2.30668,
5.5627
],
[
1.4017,
8.74434,
5.93356
],
[
9.57286,
0.07963,
4.67124
],
[
8.91323,
4.66212,
7.13304
],
[
1.5888,
-0.08395,
8.88485
],
[
1.93545,
1.35549,
5.41937
],
[
9.07066,
0.5426,
9.02741
],
[
7.12703,
3.87246,
5.53592
],
[
2.16393,
7.30112,
4.04564
],
[
5.36336,
7.55197,
7.44867
],
[
6.1721,
7.17721,
0.45799
],
[
7.62732,
2.44267,
7.70533
]
] |
[
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_9311"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3975160903682782938837630
|
397516090368278293883763013539738179468308241318498816569104889775537381944102177578599119188295596369317104724931514332334020879504862929744571538842291
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.780181
|
[
[
1.269692,
-3.372041,
-0.125003
],
[
0.310979,
-0.786064,
0.420235
],
[
3.752567,
0.991298,
-2.63501
],
[
1.155594,
1.673674,
-4.143993
],
[
1.164729,
-1.280031,
0.552947
],
[
-0.870578,
-0.050688,
-8.59008
],
[
-1.534645,
2.761881,
4.243742
],
[
-0.913303,
-2.105634,
5.126973
],
[
2.494423,
2.039637,
2.694874
],
[
1.180215,
-1.307749,
0.089223
],
[
2.168174,
0.381691,
-1.682652
],
[
-2.828854,
-2.294557,
-1.293403
],
[
0.321642,
-2.343968,
1.169344
],
[
-3.391984,
3.270746,
0.185505
],
[
5.006124,
0.757837,
-4.740249
],
[
1.749637,
0.964615,
-0.756795
],
[
-3.926661,
0.826361,
-0.80985
],
[
1.202543,
-0.431013,
0.490397
],
[
1.076119,
-0.771915,
0.365326
],
[
0.81735,
-0.960149,
2.861453
],
[
-2.637604,
1.888737,
-1.028458
],
[
-0.992115,
1.353115,
2.081641
],
[
-0.021119,
-0.393999,
0.990619
],
[
1.197412,
-0.852487,
0.48489
],
[
4.70195,
-1.211101,
-0.617604
],
[
-2.306843,
1.85487,
1.392733
],
[
0.377971,
1.204909,
-4.281304
],
[
-1.386269,
-1.449373,
-0.338513
],
[
-2.790263,
-2.78527,
1.799728
],
[
-2.172491,
-2.382636,
4.293092
],
[
0.827384,
0.510595,
-3.135517
],
[
-2.896753,
2.277984,
4.556316
],
[
-2.515606,
-0.050797,
-0.938676
],
[
2.20988,
0.336929,
-0.404461
],
[
-2.834436,
0.937178,
-0.03218
],
[
-0.818139,
1.446004,
-0.555668
],
[
-0.722368,
0.831716,
-0.765864
],
[
3.032575,
1.746467,
-1.785689
],
[
0.210703,
-1.588633,
0.613199
],
[
-1.453911,
0.775723,
0.220161
],
[
0.577458,
0.210957,
0.843245
],
[
0.177816,
1.600172,
-1.581895
],
[
-1.767098,
0.082226,
1.925536
],
[
-3.460439,
0.916454,
3.813242
],
[
-1.965354,
0.555976,
-0.622244
],
[
-0.172885,
-0.914736,
-0.584035
],
[
-1.040433,
1.535223,
-0.495389
],
[
1.568832,
-0.764474,
-0.943733
],
[
-1.265292,
0.217902,
1.131545
],
[
5.13135,
-2.084691,
-1.62343
],
[
2.494842,
-1.83142,
1.779586
],
[
0.574939,
-1.335515,
-3.715556
],
[
0.99115,
-0.586077,
1.680426
],
[
1.42799,
-0.624586,
0.705335
],
[
-2.413823,
1.886403,
1.106713
],
[
1.170438,
0.244294,
-1.360287
],
[
-0.394012,
-0.904695,
-0.520326
],
[
-1.430438,
-0.806309,
-0.282834
],
[
-0.063202,
0.977322,
0.895721
],
[
0.650587,
-0.815169,
1.820777
]
] |
[] | null | null | null | null | null | null | 8.634231
| 3.051667
| null |
CO_9037920357944996312694855
|
9037920357944996312694855446758422847853636106793843143148302746240585944416072554350251974925664373991969726947495583511660630922127717148856092514841181
|
6761570755820838610279091704826222203385097772981267711981048936574096736582880200776709923647017026311559697575695110014619989083482650967726410442357580
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.29572,
3.27778,
-0.43434
],
[
0.89304,
7.57935,
0.86551
],
[
4.47776,
3.8342,
2.9661
],
[
5.18447,
5.15102,
0.14479
],
[
0.2086,
-0.37634,
9.13719
],
[
-0.10047,
8.88837,
6.00049
],
[
9.31136,
5.27223,
-0.58878
],
[
1.40084,
3.91125,
3.15161
],
[
2.74046,
8.07666,
5.80291
],
[
8.31255,
3.13158,
6.88773
],
[
2.53376,
-0.03609,
1.02581
],
[
7.46063,
0.70907,
1.36608
],
[
0.23533,
1.66874,
1.64712
],
[
7.05687,
7.4265,
-0.43818
],
[
0.51941,
6.91512,
3.93434
],
[
5.56026,
3.71765,
5.51813
],
[
0.70064,
1.80923,
5.52574
],
[
3.74108,
1.03227,
5.35134
],
[
4.61512,
6.00211,
7.54995
],
[
4.8109,
0.79752,
2.5409
],
[
3.66523,
6.91342,
6.61608
],
[
9.64895,
2.35288,
6.25711
],
[
0.26975,
7.5735,
2.38339
],
[
6.35063,
0.34566,
2.49789
],
[
8.28882,
6.55356,
-0.37772
],
[
5.60224,
3.47657,
9.07828
],
[
4.07483,
0.22172,
4.00869
],
[
5.50033,
4.55251,
4.04618
],
[
3.99819,
-0.29345,
6.26719
],
[
4.61896,
4.71622,
1.49193
],
[
0.61076,
3.07334,
4.51043
],
[
9.52883,
7.42432,
4.54709
],
[
0.45163,
8.65153,
-0.27969
],
[
6.77333,
1.96067,
0.48896
],
[
2.99676,
3.57722,
3.39279
],
[
0.86679,
3.14364,
1.85694
],
[
1.04657,
5.3783,
3.72396
],
[
8.85045,
0.98256,
2.14844
],
[
2.42848,
8.16067,
0.86377
],
[
1.61049,
0.76533,
2.09605
],
[
7.33292,
9.04666,
-0.11523
],
[
3.82208,
5.12733,
8.81778
],
[
5.30889,
5.00153,
6.42921
],
[
9.19489,
9.26194,
6.90053
],
[
4.17601,
0.1983,
1.21401
],
[
0.7067,
6.00872,
0.38179
],
[
5.10237,
2.36329,
2.69464
],
[
8.36355,
4.24019,
0.38667
],
[
4.88438,
2.24069,
5.40126
],
[
1.24935,
8.61992,
6.75904
],
[
9.76049,
0.3297,
4.9337
],
[
8.87524,
4.40646,
7.82647
],
[
1.81983,
-0.04692,
9.34495
],
[
2.25988,
1.62469,
5.67485
],
[
0.0836,
1.43958,
0.04684
],
[
7.11352,
3.43105,
5.88025
],
[
2.01181,
7.6844,
4.4403
],
[
5.9303,
6.94295,
8.01526
],
[
6.07707,
6.45758,
0.46801
],
[
7.45791,
2.27471,
7.97458
]
] |
[
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_2751"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3975506142600729176491581
|
3975506142600729176491581242227611858085564185250252712079907516802988357388959498098108083756455885009952466666815563911839435406592121851795349851862941
| 2025-04-17T18:26:41
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.732867
|
[
[
2.541865,
1.161582,
-1.635401
],
[
0.529639,
0.300604,
4.574816
],
[
-1.870894,
0.484748,
2.09147
],
[
-1.611949,
2.456467,
-0.136687
],
[
-0.391008,
-1.552974,
-2.186152
],
[
-3.430607,
-3.165167,
-0.254813
],
[
0.052994,
1.496904,
-1.25901
],
[
1.884504,
-5.941181,
1.36625
],
[
0.515731,
-2.254012,
-2.115448
],
[
-0.240143,
1.919343,
-3.826505
],
[
0.912515,
0.758507,
-0.479189
],
[
0.406896,
2.187557,
2.683832
],
[
-1.648227,
-1.62479,
1.699028
],
[
0.781591,
0.215301,
0.00972
],
[
-0.133614,
0.637422,
0.507467
],
[
0.495416,
-2.852333,
1.405858
],
[
-1.751077,
3.21835,
1.027778
],
[
1.246513,
-1.353267,
1.586926
],
[
2.238864,
1.367152,
2.477139
],
[
1.530739,
-4.408808,
-0.48696
],
[
-1.371495,
1.503163,
-0.97721
],
[
3.139419,
-2.68761,
-2.531766
],
[
2.266154,
0.209919,
-1.586308
],
[
0.47299,
-0.806446,
-2.596324
],
[
1.480405,
-1.441358,
-0.335243
],
[
2.532614,
-2.132727,
-0.599385
],
[
-1.365946,
-0.727571,
0.018824
],
[
-0.344159,
-0.10859,
-2.129758
],
[
1.623037,
0.679009,
-0.569257
],
[
0.620314,
1.608756,
-1.813019
],
[
1.446947,
-0.361561,
-0.255423
],
[
-0.082568,
0.858606,
1.051126
],
[
-1.245185,
0.387106,
-1.469934
],
[
-1.868461,
-3.90494,
0.794837
],
[
-2.970781,
-0.645497,
-1.155721
],
[
2.113711,
1.610983,
0.650959
],
[
-1.242583,
-0.147286,
-0.312599
],
[
1.947283,
0.419528,
-0.716629
],
[
-2.531826,
-4.54457,
0.340292
],
[
-2.590013,
3.207597,
1.742244
],
[
-0.38452,
0.460942,
-0.81341
],
[
0.509333,
1.099182,
-0.421877
],
[
-0.580452,
0.53574,
0.58878
],
[
1.661378,
0.228041,
0.411447
],
[
2.441829,
2.859597,
-0.591479
],
[
-1.078846,
-0.840677,
0.434457
],
[
0.183759,
3.447744,
-1.376638
],
[
-2.813766,
0.25877,
-1.391703
],
[
-1.065069,
0.471535,
1.395623
],
[
-0.465472,
0.034416,
2.479744
],
[
0.383872,
2.424135,
-1.141044
],
[
-0.308693,
2.416222,
0.496526
],
[
-0.568424,
1.265825,
-1.608641
],
[
-1.169785,
0.540856,
0.753809
],
[
1.429101,
1.375596,
-0.306543
],
[
1.804107,
0.023151,
0.367243
],
[
1.614785,
2.501627,
0.433382
],
[
-1.502839,
-2.803569,
2.27455
],
[
-0.409166,
-0.705942,
-2.558736
],
[
-3.758383,
-1.640943,
5.988665
]
] |
[] | null | null | null | null | null | null | 7.258254
| 2.821133
| null |
CO_3832635964822925060129442
|
3832635964822925060129442150655166185779698714007654387951450397971987663277737309493364069148403594860407772125575928870655617215825700046032142329486425
|
2746811570292265236438771428046922721487627134990333726753158489671680359200631172694790722567798663475216501298562783740030490279349599314763171385149305
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.99387,
3.31041,
-0.09218
],
[
0.40499,
7.37458,
1.05386
],
[
3.92758,
3.66565,
2.90513
],
[
4.69711,
5.30813,
0.5444
],
[
-0.16755,
9.15529,
9.21762
],
[
-0.0539,
8.76474,
6.30023
],
[
8.8953,
5.27926,
-0.37251
],
[
0.79111,
3.97383,
3.67868
],
[
2.62329,
7.99998,
5.87728
],
[
8.08627,
3.01162,
7.20848
],
[
2.32352,
9.29077,
1.0055
],
[
7.12462,
0.57862,
1.65971
],
[
-0.01544,
1.46193,
1.98769
],
[
6.35423,
7.46681,
-0.20266
],
[
0.27823,
6.98172,
4.04571
],
[
5.56026,
3.71765,
5.51813
],
[
0.41177,
1.70882,
5.92856
],
[
3.49437,
1.2762,
5.73058
],
[
4.27984,
5.83178,
7.52122
],
[
4.43463,
0.95146,
2.88372
],
[
3.4016,
6.71937,
6.57469
],
[
9.28676,
2.07355,
6.85791
],
[
9.54124,
7.25573,
2.24173
],
[
6.06063,
0.94517,
3.04433
],
[
7.6858,
6.50558,
-0.32992
],
[
5.59006,
4.06572,
0.20438
],
[
3.65333,
0.94134,
4.22096
],
[
5.14985,
4.01076,
3.99631
],
[
3.38542,
-0.31764,
6.36921
],
[
3.722,
4.73864,
1.74654
],
[
0.04875,
2.95457,
4.89331
],
[
9.37135,
7.44193,
4.91689
],
[
9.68768,
8.49517,
-0.03094
],
[
7.18839,
2.04583,
0.79255
],
[
2.60626,
3.9355,
3.89863
],
[
0.11536,
2.99608,
2.42802
],
[
0.30293,
5.38139,
4.0021
],
[
8.58539,
0.69436,
2.39782
],
[
1.96782,
7.83733,
1.39978
],
[
1.37269,
0.51928,
2.21747
],
[
6.75765,
8.89384,
0.52633
],
[
3.65158,
5.0631,
8.91181
],
[
5.07076,
4.80128,
6.5838
],
[
9.08662,
8.87747,
7.33418
],
[
3.76415,
9.26107,
1.68368
],
[
0.40434,
5.99684,
0.26631
],
[
3.81521,
2.17948,
2.14592
],
[
8.46561,
4.07041,
0.60456
],
[
4.85296,
2.20863,
5.85818
],
[
1.37654,
8.33632,
6.75232
],
[
0.01156,
0.13832,
5.74678
],
[
8.89851,
4.06512,
8.09178
],
[
1.88725,
9.45088,
-0.55902
],
[
2.04979,
1.84044,
6.14033
],
[
9.53095,
1.14929,
0.054
],
[
7.12855,
3.48685,
5.83199
],
[
1.84827,
7.13911,
4.5479
],
[
5.4462,
7.17511,
8.09516
],
[
5.47815,
6.70222,
1.08513
],
[
6.88343,
2.59368,
8.07887
]
] |
[
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_4162"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3979972040910144811923994
|
3979972040910144811923994090447318092829296809136117877964515599318381726946447869382754752202066293805809713973925314378482490732062416475875565371591534
| 2025-04-16T16:07:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.816588
|
[
[
1.7661,
-1.059488,
-1.189425
],
[
-5.610346,
1.541714,
0.765443
],
[
-0.234756,
1.697805,
-1.022243
],
[
2.478124,
-0.574293,
-2.429548
],
[
0.256174,
-2.408161,
0.488445
],
[
-1.996106,
0.871978,
-0.246023
],
[
0.743752,
-0.206959,
1.115232
],
[
0.038918,
-0.438105,
-1.240772
],
[
-2.888228,
-0.135587,
-0.009568
],
[
2.696299,
2.288268,
3.554397
],
[
2.300536,
-1.432462,
-2.156703
],
[
-2.472665,
1.740875,
-0.607194
],
[
2.047908,
0.246927,
-2.32911
],
[
3.581175,
-3.198959,
-1.040025
],
[
-0.89627,
0.007417,
-1.692119
],
[
0.102869,
2.184412,
0.240603
],
[
0.216529,
-1.502886,
3.820275
],
[
-1.751554,
7.121043,
-0.709135
],
[
1.238318,
0.443183,
-2.238916
],
[
1.424271,
1.287803,
-0.67713
],
[
3.037564,
-1.201754,
0.21049
],
[
0.010691,
0.465457,
0.450013
],
[
2.490213,
-1.064863,
1.151092
],
[
-1.507502,
-1.171776,
-0.3211
],
[
-1.198059,
-0.758805,
1.520503
],
[
-1.119233,
-0.184428,
0.676855
],
[
-0.703814,
-1.391621,
0.639843
],
[
-0.995823,
-0.740961,
0.706691
],
[
0.220605,
-4.130617,
0.362347
],
[
-1.533532,
-1.314347,
4.438584
],
[
-0.727677,
1.03447,
-3.414683
],
[
0.667251,
0.181636,
-0.34283
],
[
2.526829,
0.514617,
-2.716822
],
[
-0.574149,
1.591415,
-2.447548
],
[
-0.041644,
0.7412,
0.554924
],
[
-0.8235,
-1.212883,
4.327285
],
[
0.709999,
0.577758,
-0.672311
],
[
3.324378,
0.056901,
1.471663
],
[
-0.199876,
0.298363,
-0.553485
],
[
-3.252848,
3.763857,
3.880923
],
[
-1.23133,
3.198843,
1.499934
],
[
-0.936052,
0.089824,
0.334019
],
[
-1.207703,
1.545506,
2.364527
],
[
-0.102908,
0.670957,
-1.008326
],
[
0.194616,
0.17584,
1.093685
],
[
0.566178,
0.637441,
0.654752
],
[
1.238097,
-4.160767,
-0.202233
],
[
0.649246,
0.359454,
0.017616
],
[
-1.912754,
-2.163214,
-1.613287
],
[
0.301079,
1.317913,
-0.88349
],
[
2.399616,
-1.022731,
0.956955
],
[
0.78338,
-2.708659,
-1.945445
],
[
0.194519,
-0.748449,
0.192075
],
[
1.717623,
-2.058488,
-0.629988
],
[
-1.520138,
0.440934,
-0.015335
],
[
-2.216755,
0.087948,
-4.094497
],
[
1.33311,
-0.103409,
2.679554
],
[
-3.247768,
-0.15717,
-2.879176
],
[
-0.278406,
0.975567,
-0.058834
],
[
-0.094147,
-0.923618,
1.19265
]
] |
[] | null | null | null | null | null | null | 7.367501
| 2.726844
| null |
CO_1089738808420311780019271
|
10897388084203117800192711998784258239117733830401849424854572523976107812596060778165103005960324505341772837707318511313717967044062777690274384202682657
|
4612907017828636200192983105960047296988500278842276432131205359688671805878057590186403210007351510968970972813439367336765307475613709186000858155542466
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.22753,
3.22923,
-0.19837
],
[
1.12209,
7.15736,
0.93388
],
[
4.21296,
4.14205,
2.75486
],
[
5.04684,
5.39156,
0.1929
],
[
0.12153,
9.10242,
9.12609
],
[
0.12464,
8.70642,
6.09779
],
[
8.52293,
5.1083,
9.09225
],
[
1.16815,
3.87034,
3.38176
],
[
2.99529,
8.12789,
5.51271
],
[
8.0934,
3.0118,
6.92135
],
[
2.62887,
9.40088,
0.75078
],
[
7.57419,
0.57029,
1.76136
],
[
0.39054,
1.62549,
1.90541
],
[
6.78955,
7.69956,
-0.1932
],
[
0.64138,
6.80179,
3.98273
],
[
5.56026,
3.71765,
5.51813
],
[
0.49971,
1.76622,
5.61473
],
[
3.75906,
1.25366,
5.72176
],
[
4.59153,
6.19017,
7.48625
],
[
4.74899,
1.3118,
2.60587
],
[
3.3657,
7.03005,
6.64774
],
[
9.47727,
2.47117,
6.2473
],
[
0.12628,
7.09531,
2.38748
],
[
6.4233,
1.05158,
2.88457
],
[
7.84166,
6.57442,
8.98182
],
[
5.84068,
4.03037,
-0.30911
],
[
4.13427,
1.59703,
4.10414
],
[
5.44048,
4.23258,
3.86855
],
[
4.00241,
-0.25194,
5.95791
],
[
4.05521,
5.22356,
1.35983
],
[
0.8191,
2.53971,
4.2963
],
[
9.66535,
7.33129,
4.81153
],
[
0.10107,
8.5529,
0.51682
],
[
7.24626,
1.81499,
0.71786
],
[
2.76079,
4.14875,
3.45447
],
[
0.88772,
3.29632,
1.71499
],
[
0.44361,
5.12818,
4.15161
],
[
8.97846,
1.11328,
2.22837
],
[
2.62999,
7.74855,
1.13348
],
[
1.78015,
0.56118,
2.08644
],
[
7.53894,
8.78865,
0.68768
],
[
4.00233,
5.2994,
8.67626
],
[
5.27769,
5.20144,
6.21451
],
[
9.52515,
8.59813,
7.294
],
[
4.24927,
0.14715,
1.52833
],
[
0.54676,
5.93151,
-0.0311
],
[
4.36081,
2.833,
1.89109
],
[
8.27386,
4.45325,
0.19623
],
[
4.778,
2.54974,
6.39696
],
[
1.685,
8.57828,
6.39158
],
[
9.6681,
0.21871,
5.26837
],
[
8.35569,
4.60145,
7.60426
],
[
1.79639,
9.07559,
9.09193
],
[
2.11219,
1.82689,
6.19139
],
[
0.25132,
1.36047,
0.26709
],
[
7.11064,
3.42232,
5.83112
],
[
2.16799,
7.5733,
3.99887
],
[
5.6213,
7.3203,
8.35677
],
[
6.16332,
6.48212,
0.70281
],
[
7.3116,
2.25821,
8.12581
]
] |
[
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_300"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3977242574576344210042384
|
3977242574576344210042384443904898886388763598335615553454350071883002279337886847295899750663677027256881984192411241064136685628298414237636566319678498
| 2025-04-16T17:45:47
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.401444
|
[
[
4.52252,
-3.36477,
1.334447
],
[
-1.074616,
-1.912614,
2.024601
],
[
0.691588,
2.919547,
-0.293889
],
[
0.428845,
-0.459231,
3.617299
],
[
3.045738,
1.730945,
2.013606
],
[
-0.789897,
0.674202,
0.051365
],
[
0.466851,
-4.00959,
0.083597
],
[
3.242394,
3.595604,
3.662362
],
[
2.360967,
0.185692,
-1.823162
],
[
4.501357,
-3.299996,
-0.101588
],
[
-0.297551,
1.852441,
1.96787
],
[
2.647088,
0.017713,
-1.13373
],
[
-1.063033,
-1.004149,
1.044807
],
[
1.280219,
3.122341,
1.210549
],
[
1.765715,
-2.436893,
1.062582
],
[
-3.765025,
-1.743936,
-4.505308
],
[
0.446412,
0.298194,
-1.677655
],
[
2.211804,
0.564224,
-1.110868
],
[
0.681234,
1.701339,
-7.124713
],
[
-3.157542,
-2.462216,
1.753963
],
[
-0.167902,
1.276863,
0.265147
],
[
1.226912,
0.426294,
1.104168
],
[
-0.064687,
0.087721,
1.288981
],
[
-1.362538,
0.184906,
0.743324
],
[
-3.638574,
1.112495,
-0.565907
],
[
-3.158233,
2.596717,
-0.877449
],
[
0.911369,
-0.206292,
-0.818206
],
[
1.51016,
-1.267932,
1.255968
],
[
-1.805124,
-2.506196,
0.254991
],
[
-0.26951,
-1.702434,
-0.739339
],
[
0.16804,
-1.624135,
1.510206
],
[
0.724582,
1.113928,
0.015606
],
[
1.194616,
0.403895,
-0.503225
],
[
-0.439401,
1.655771,
-0.996034
],
[
-3.016152,
-1.250781,
1.43324
],
[
-1.957984,
-2.667928,
-4.990665
],
[
-1.095711,
1.682437,
-1.065766
],
[
0.724505,
0.471715,
0.040596
],
[
-0.88755,
-1.003845,
0.117522
],
[
1.988749,
-0.936709,
-1.565259
],
[
-1.50516,
-2.74282,
-0.659001
],
[
-2.981165,
-2.448473,
2.463204
],
[
-1.788913,
0.864138,
2.18522
],
[
0.382474,
-0.983079,
-1.330316
],
[
-1.157507,
0.430931,
-0.03496
],
[
3.172402,
0.007223,
0.525334
],
[
1.342878,
0.697551,
-1.160883
],
[
-1.14664,
1.08698,
-1.089976
],
[
-0.238437,
1.701664,
0.538289
],
[
-1.426998,
-0.080496,
-1.448356
],
[
0.703208,
-0.3759,
-0.144096
],
[
1.080571,
2.325186,
-0.771169
],
[
-0.806788,
0.218819,
-0.407393
],
[
-1.528651,
0.989282,
1.132703
],
[
-1.076788,
0.637444,
0.27781
],
[
-2.741413,
1.190134,
-0.558753
],
[
0.649211,
0.991612,
1.930882
],
[
0.101681,
-1.356616,
1.601706
],
[
1.888458,
2.598189,
-0.553606
],
[
-1.645067,
0.409477,
-0.431357
]
] |
[] | null | null | null | null | null | null | 7.356641
| 2.773942
| null |
CO_1161290534742094389589875
|
11612905347420943895898756181370623408789116672149600848538604731740454150398732861030776056855520659012648813590784095688336293142354607960897228578513180
|
8684685074848727552535340120207146245940873347778456302091958228112808901322110011247344696351495669156755231577216951333363368055087820936776360702488793
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.57741,
2.76979,
9.32488
],
[
0.83507,
7.6739,
0.17452
],
[
4.1286,
4.04392,
2.64316
],
[
4.89073,
5.28452,
-0.17606
],
[
-0.14613,
9.24065,
8.20802
],
[
-0.15156,
8.53087,
5.49505
],
[
8.48534,
5.03368,
8.93207
],
[
0.92591,
3.75073,
2.9081
],
[
2.61855,
7.85689,
5.45047
],
[
7.79244,
3.00504,
6.6945
],
[
2.72026,
-0.02517,
0.53215
],
[
7.39276,
0.68044,
1.15072
],
[
0.29802,
1.8132,
0.99515
],
[
6.41989,
7.01518,
9.02174
],
[
0.45514,
6.93209,
3.27424
],
[
5.56026,
3.71765,
5.51813
],
[
0.27197,
1.7119,
5.31701
],
[
3.52058,
0.99646,
5.21412
],
[
4.62442,
6.11367,
7.30483
],
[
5.00991,
1.09571,
2.32691
],
[
3.51425,
6.5766,
6.11066
],
[
9.08188,
2.14084,
5.9384
],
[
0.26648,
7.43654,
1.7298
],
[
6.56171,
0.59337,
2.52477
],
[
7.92603,
6.47275,
8.73384
],
[
5.09295,
3.21241,
9.41035
],
[
3.98125,
0.72391,
3.64874
],
[
4.69335,
4.48126,
4.12832
],
[
3.65602,
9.32708,
5.43507
],
[
4.46659,
5.30035,
1.44442
],
[
0.24792,
2.77825,
3.99818
],
[
9.33635,
7.23278,
4.1144
],
[
9.47628,
8.15982,
9.05287
],
[
6.83899,
1.94084,
0.34967
],
[
2.57242,
4.06328,
2.47131
],
[
0.40778,
3.39428,
1.5275
],
[
0.59727,
5.24537,
3.5112
],
[
8.97684,
1.01819,
1.35746
],
[
2.41065,
8.14844,
0.29143
],
[
1.58175,
0.9526,
1.56712
],
[
7.21911,
9.08899,
-0.22259
],
[
3.83007,
5.51065,
8.46721
],
[
5.70119,
4.98266,
6.50177
],
[
8.99649,
8.91177,
6.52237
],
[
4.31555,
0.26791,
1.00865
],
[
-0.02444,
5.63547,
9.4831
],
[
4.70016,
2.6321,
2.23289
],
[
8.19958,
4.34267,
0.02669
],
[
4.72198,
2.16105,
5.67706
],
[
1.28467,
8.152,
6.3313
],
[
-0.19004,
0.12762,
5.13159
],
[
8.37672,
4.17191,
7.56111
],
[
1.74783,
-0.43987,
8.93921
],
[
1.98064,
1.46187,
5.31796
],
[
-0.20411,
1.02235,
9.28037
],
[
7.12465,
3.22952,
5.26989
],
[
1.95216,
7.44811,
3.86762
],
[
5.5758,
7.41514,
7.62248
],
[
6.14329,
6.29034,
-0.04428
],
[
7.17041,
2.10197,
7.91156
]
] |
[
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_6708"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3183604808027185507750052
|
3183604808027185507750052426368483549787641239192078934732628155108342439005239666965936707805836695239239767329101585556687885367279393250919405398228368
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.811316
|
[
[
0.192823,
0.053706,
-1.009019
],
[
-1.890697,
-1.76512,
-0.967727
],
[
0.393003,
3.283007,
-0.871059
],
[
0.066502,
1.510844,
4.321604
],
[
1.144087,
2.437753,
0.090843
],
[
0.584718,
-1.197165,
-0.001355
],
[
-0.770693,
0.782044,
2.698619
],
[
-3.963512,
1.492138,
-2.046112
],
[
-0.107303,
1.32315,
1.680135
],
[
-2.026098,
-1.281544,
1.730338
],
[
1.0835,
-2.012478,
-0.648888
],
[
4.546605,
-3.031733,
-3.419478
],
[
3.057392,
-1.144808,
0.086444
],
[
0.128432,
1.744396,
1.238713
],
[
1.555426,
-2.345203,
-0.01277
],
[
0.533223,
-0.454808,
-0.637311
],
[
-3.092628,
0.224191,
-1.679467
],
[
1.288354,
3.942805,
-3.12756
],
[
-0.384192,
0.210424,
-6.784449
],
[
-0.429035,
0.681812,
0.310469
],
[
1.096988,
-2.122775,
1.246813
],
[
4.047697,
-2.220984,
-1.741857
],
[
-0.151969,
0.247032,
-1.618974
],
[
-4.959641,
1.699856,
2.450409
],
[
2.462782,
-3.19328,
-0.285167
],
[
0.775782,
-1.894653,
-1.518633
],
[
0.748428,
-1.166755,
4.639018
],
[
-3.031223,
-0.769466,
-2.808497
],
[
0.383932,
-3.141911,
-0.419707
],
[
2.337714,
-0.569116,
-0.455594
],
[
-0.253345,
-1.312974,
1.911157
],
[
-0.13735,
1.602069,
0.86737
],
[
-1.316658,
-0.855164,
0.838111
],
[
-0.63896,
-0.676935,
1.338197
],
[
3.180798,
0.659438,
0.141812
],
[
0.798229,
0.986906,
0.206233
],
[
0.826671,
0.055029,
0.09524
],
[
-1.551204,
0.895983,
0.097636
],
[
0.255109,
2.190009,
0.178631
],
[
-0.19057,
0.552194,
-2.113482
],
[
-2.562866,
-0.223801,
-0.031007
],
[
-1.54795,
-1.908798,
0.725142
],
[
-0.864377,
1.108574,
2.770868
],
[
-1.545733,
0.095161,
2.923835
],
[
-2.045686,
-0.302086,
-1.498757
],
[
0.813206,
1.840361,
-1.017278
],
[
2.565799,
-3.695839,
-1.442378
],
[
-1.443526,
0.059778,
0.578496
],
[
-2.356339,
-2.135528,
-0.818912
],
[
-1.874819,
0.875499,
1.15967
],
[
-1.687022,
0.88356,
-0.002698
],
[
-0.465608,
1.515594,
-0.722986
],
[
0.383331,
1.291131,
0.820961
],
[
1.758395,
0.93195,
1.240988
],
[
1.593236,
-1.405989,
0.010075
],
[
0.055205,
-0.390548,
0.817687
],
[
1.241546,
0.299938,
-0.84447
],
[
2.572412,
2.864238,
1.384404
],
[
-0.239878,
-0.291088,
-0.633984
],
[
-0.932494,
3.184224,
0.582747
]
] |
[] | null | null | null | null | null | null | 6.798576
| 2.78355
| null |
CO_1306388231750989942268461
|
13063882317509899422684610086749960401121339654613787224356240242384023801971477159569912133764713956861326371708691238997854480591221366771753985552885677
|
1729347036019968828147755965352665324195862034580669349940749623332534277655693485102684100537208734651469565917992782787374869500286707445533438320679269
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.69484,
2.91157,
9.13471
],
[
0.61981,
7.56927,
0.83727
],
[
3.85985,
4.26766,
2.94506
],
[
4.68091,
5.58882,
0.09664
],
[
-0.18534,
9.20776,
8.59125
],
[
0.25247,
8.59736,
5.65566
],
[
8.62496,
5.14493,
8.65709
],
[
0.8482,
3.76437,
3.36779
],
[
2.75964,
7.68152,
5.08291
],
[
8.25369,
3.19983,
6.55807
],
[
2.27894,
-0.02263,
1.20944
],
[
7.03014,
0.92282,
1.19087
],
[
9.75006,
1.51915,
1.17761
],
[
6.18623,
7.15604,
9.16348
],
[
0.13152,
6.81479,
3.62781
],
[
5.56026,
3.71765,
5.51813
],
[
0.73318,
1.67559,
5.73034
],
[
3.60895,
1.09729,
5.50694
],
[
4.25493,
5.9412,
7.43907
],
[
4.52226,
1.44968,
2.4461
],
[
3.72494,
6.74373,
5.90988
],
[
9.28726,
2.08087,
6.17746
],
[
-0.14069,
7.68616,
2.31684
],
[
6.18134,
0.94723,
2.47765
],
[
7.49061,
6.4733,
8.50412
],
[
5.71601,
4.40785,
-0.25787
],
[
3.51759,
1.45997,
3.70739
],
[
5.16552,
4.47226,
4.11532
],
[
3.4829,
9.32091,
5.10247
],
[
3.68308,
5.41116,
1.56108
],
[
0.55918,
2.6423,
4.41705
],
[
9.35877,
7.31784,
4.54504
],
[
-0.37737,
7.87879,
9.45104
],
[
6.90986,
2.12975,
0.10467
],
[
2.31803,
4.25907,
3.51935
],
[
0.1613,
3.08168,
1.98191
],
[
-0.10308,
5.17383,
3.51703
],
[
8.54592,
0.81935,
1.92837
],
[
2.17101,
7.98431,
0.90706
],
[
1.12534,
0.63847,
2.19508
],
[
7.19087,
9.20831,
-0.21053
],
[
3.41852,
5.62209,
8.74387
],
[
5.03092,
4.70209,
6.64126
],
[
9.61742,
9.1843,
6.57933
],
[
3.92191,
0.29085,
1.50366
],
[
0.12989,
6.02063,
0.32475
],
[
4.0109,
3.02234,
1.99657
],
[
8.33995,
4.42608,
-0.45711
],
[
5.00583,
2.21118,
5.88083
],
[
1.63317,
7.90689,
6.2048
],
[
0.77682,
0.07291,
5.24473
],
[
9.16419,
4.32717,
7.34362
],
[
1.52542,
-0.42348,
9.4869
],
[
2.26051,
1.77254,
6.1782
],
[
9.11523,
0.7413,
9.4487
],
[
7.22368,
3.76757,
5.40334
],
[
1.77332,
7.06498,
3.93119
],
[
5.15257,
7.11872,
7.87162
],
[
5.76283,
6.88279,
0.44577
],
[
7.27264,
2.193,
7.6409
]
] |
[
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_6665"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3963696378664853451503883
|
3963696378664853451503883394440028626969090189698413331651652214481418563646869175649980322293256942799385492477294206411235472232165010931347659098246284
| 2025-04-16T20:35:09
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -460.499517
|
[
[
-1.314701,
1.77666,
-0.311198
],
[
1.154938,
-1.170025,
0.516785
],
[
-0.611825,
0.138185,
3.102174
],
[
-2.22334,
0.845937,
-1.148116
],
[
-2.965102,
-0.630021,
1.199003
],
[
1.383796,
-2.228316,
-2.381229
],
[
0.909807,
-1.897502,
-1.784598
],
[
-0.59159,
1.164163,
2.735296
],
[
-1.455625,
2.193492,
-2.448712
],
[
0.616817,
0.886485,
-0.399801
],
[
1.996061,
-1.738873,
-1.508938
],
[
2.107024,
-3.202044,
-0.851847
],
[
-1.108572,
1.928265,
-0.859423
],
[
1.258737,
3.627858,
-0.928219
],
[
2.46041,
-0.750878,
1.494699
],
[
3.075372,
-2.14505,
-2.297452
],
[
0.816678,
-0.202369,
-3.960044
],
[
2.650253,
2.54956,
-0.748894
],
[
1.548865,
0.997381,
2.303506
],
[
0.256065,
-0.760527,
-4.913766
],
[
-0.051775,
-0.035665,
0.138669
],
[
-0.803585,
2.057794,
1.865177
],
[
0.349434,
0.30053,
-1.733612
],
[
-1.085497,
-0.034554,
1.302856
],
[
0.189326,
0.698939,
0.309227
],
[
2.829169,
-2.591094,
-0.763526
],
[
0.236031,
0.711058,
2.513018
],
[
-1.703969,
-0.273442,
-0.152785
],
[
-0.201399,
-2.102416,
0.262483
],
[
0.961019,
-1.094791,
0.765493
],
[
-0.596152,
-0.633382,
-0.107231
],
[
-1.406513,
1.871952,
1.006045
],
[
1.138743,
-0.259371,
0.333888
],
[
-0.469204,
2.027703,
-2.335764
],
[
1.287822,
0.204012,
-0.905002
],
[
0.863689,
-2.05973,
-0.741454
],
[
0.561182,
-1.21152,
-1.391408
],
[
0.390922,
-0.732306,
1.597167
],
[
-2.388092,
1.636941,
-0.610352
],
[
-0.139475,
-1.162911,
-0.484928
],
[
-0.423376,
0.893814,
0.791487
],
[
1.776163,
1.423425,
-1.249104
],
[
-0.945892,
0.642155,
1.169198
],
[
0.658675,
0.294988,
-0.736862
],
[
-2.243351,
1.763489,
1.778019
],
[
1.814645,
2.167593,
0.725908
],
[
0.406333,
-0.87984,
0.488141
],
[
-0.40902,
0.14486,
0.806168
],
[
-2.161118,
-1.165768,
-1.574217
],
[
-1.885154,
1.08327,
0.397576
],
[
1.628098,
-1.353343,
0.823068
],
[
-0.030899,
-0.509637,
1.746889
],
[
0.934789,
0.002857,
1.700974
],
[
-0.220551,
-0.405185,
0.636268
],
[
0.743555,
1.83135,
-0.125615
],
[
-1.719429,
0.171671,
-0.260136
],
[
-0.267733,
-0.640634,
0.787529
],
[
-1.805123,
-0.738996,
-1.10857
],
[
-2.708186,
-1.71372,
2.567347
],
[
-3.057281,
-1.707655,
2.966604
]
] |
[] | null | null | null | null | null | null | 4.978862
| 2.416854
| null |
CO_5512410864670774693824774
|
551241086467077469382477442985891793553881190999094637711891850570926969271863746946931772724767120257342830263358289027550335668882509041467140575747876
|
989510441129979309463022333368887994280065849147325281337285483710559045930634048016387452310277382897529569062457757891277338554608971289886028802915684
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.06293,
2.51698,
9.41515
],
[
0.5215,
7.49648,
1.19442
],
[
4.05161,
4.00531,
2.58581
],
[
5.06472,
5.33063,
0.20837
],
[
0.24579,
9.22684,
9.15282
],
[
0.07627,
9.11213,
6.36428
],
[
8.61975,
4.95316,
9.26645
],
[
1.03777,
4.04898,
3.68346
],
[
2.87758,
8.03206,
5.97861
],
[
8.26602,
3.42202,
6.85083
],
[
2.45978,
9.55054,
1.2547
],
[
7.16344,
0.76488,
1.61377
],
[
0.14814,
1.58826,
2.18704
],
[
6.68717,
7.51833,
-0.33421
],
[
0.50608,
7.18782,
4.13695
],
[
5.56026,
3.71765,
5.51813
],
[
0.78999,
2.09033,
6.29511
],
[
3.66009,
1.10027,
5.98356
],
[
4.45911,
5.8064,
7.44959
],
[
4.61067,
1.15207,
3.05292
],
[
3.40564,
6.68443,
6.61472
],
[
9.67587,
2.59157,
6.80899
],
[
-0.14926,
7.64506,
2.73899
],
[
6.24285,
1.06863,
2.88864
],
[
7.94481,
6.56382,
-0.24456
],
[
6.04369,
4.14446,
-0.10238
],
[
3.6585,
0.92728,
4.29459
],
[
5.29949,
4.01288,
3.86098
],
[
4.00795,
-0.37372,
6.48567
],
[
3.95942,
5.10709,
1.39123
],
[
1.06167,
3.15573,
5.07592
],
[
-0.24847,
7.7172,
5.45571
],
[
9.90284,
8.42766,
-0.29945
],
[
7.08604,
1.77109,
0.39952
],
[
2.59797,
4.21001,
3.36407
],
[
0.08063,
3.27152,
2.62912
],
[
0.46113,
5.55245,
4.25664
],
[
8.66036,
1.03062,
2.20427
],
[
2.19969,
7.8614,
1.478
],
[
1.59619,
0.91451,
2.6449
],
[
7.02946,
9.01594,
0.27782
],
[
3.71272,
4.92425,
8.71154
],
[
5.32001,
5.05186,
6.3064
],
[
9.33837,
9.12587,
7.42635
],
[
4.21612,
-0.13997,
1.93466
],
[
0.29078,
5.91618,
0.61514
],
[
4.13967,
2.47068,
2.0959
],
[
8.72871,
3.97968,
-0.09741
],
[
4.98328,
2.35068,
6.30098
],
[
1.66629,
8.66233,
6.84446
],
[
-0.05037,
0.67317,
5.90571
],
[
8.63177,
4.88755,
7.54671
],
[
2.26822,
-0.0057,
0.06811
],
[
2.34789,
1.74752,
6.66394
],
[
0.02185,
1.22872,
0.58477
],
[
7.33685,
3.57341,
5.53278
],
[
2.14129,
7.80603,
4.43838
],
[
5.69293,
6.87615,
8.07822
],
[
5.6895,
6.77912,
0.57736
],
[
7.47917,
2.40631,
7.79181
]
] |
[
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_8279"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3963023946833068171802979
|
3963023946833068171802979682791928163231088216149355291147556144858091411871165669271485882827853261797110701863041739763457128787638981927888185286307222
| 2025-04-16T17:13:54
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.339816
|
[
[
-0.026723,
-0.83545,
0.974613
],
[
-2.417701,
-1.272934,
-0.641858
],
[
-2.13932,
2.882887,
-1.207468
],
[
-0.191719,
0.168448,
-3.485361
],
[
2.668283,
-1.597001,
3.84858
],
[
-1.94356,
-0.485314,
-6.035866
],
[
-1.774264,
2.679223,
3.883311
],
[
2.121497,
-1.942582,
-0.545689
],
[
-2.041937,
-4.011764,
-1.755626
],
[
0.774219,
0.052221,
-2.777826
],
[
1.335262,
1.868336,
-1.822497
],
[
0.754124,
-1.077459,
-2.518935
],
[
2.502247,
0.437923,
-1.055702
],
[
-1.447069,
-1.118261,
1.03026
],
[
4.017988,
3.487648,
-2.77997
],
[
-3.024697,
-1.854507,
1.520761
],
[
-0.110021,
1.048006,
1.058922
],
[
-2.743686,
-0.494844,
-0.918167
],
[
1.178317,
3.021365,
5.243316
],
[
1.033831,
2.234351,
-2.170908
],
[
0.712699,
1.035875,
-1.748015
],
[
-1.650569,
-0.522121,
0.667238
],
[
0.387593,
0.688152,
0.596101
],
[
-1.254893,
0.830895,
3.498283
],
[
0.990981,
-0.39623,
0.221509
],
[
0.374035,
-0.456964,
-0.826253
],
[
-0.266408,
0.809321,
1.405115
],
[
1.885422,
-0.323995,
1.987914
],
[
1.057814,
0.090778,
0.52126
],
[
-1.312808,
-1.980535,
0.214952
],
[
-1.24402,
1.352638,
-1.501489
],
[
-2.494569,
3.306938,
3.364934
],
[
1.312683,
-0.037745,
2.246486
],
[
0.207002,
3.450266,
-0.518299
],
[
0.970798,
-0.029014,
-0.115465
],
[
-0.847368,
1.064888,
-0.663766
],
[
-0.542118,
-3.568699,
-0.715729
],
[
-2.125794,
-1.376399,
0.798282
],
[
-0.830998,
-0.390681,
1.654792
],
[
-0.300773,
-0.692275,
-2.059123
],
[
0.826669,
-2.963001,
-0.954789
],
[
1.411968,
0.45554,
0.965316
],
[
3.056806,
-4.014841,
-4.153613
],
[
-1.132959,
0.09795,
-0.905899
],
[
-4.13973,
-1.310273,
0.021936
],
[
-1.892035,
-0.502036,
-1.788179
],
[
-0.510187,
-2.783203,
1.102363
],
[
2.116295,
0.596358,
-0.106087
],
[
2.674401,
2.363637,
-0.676844
],
[
1.402819,
0.634607,
1.776315
],
[
0.115158,
-2.249279,
2.013785
],
[
-0.02367,
-0.886485,
-1.438217
],
[
-0.694622,
3.041878,
0.907763
],
[
1.296981,
-1.066809,
0.177008
],
[
0.627251,
-1.064898,
1.053083
],
[
0.483073,
1.294638,
0.026978
],
[
0.261632,
0.289542,
1.249199
],
[
-1.389874,
-0.222832,
0.081196
],
[
1.346704,
2.716534,
-1.179234
],
[
0.60232,
-0.451328,
2.960725
]
] |
[] | null | null | null | null | null | null | 6.535711
| 2.853469
| null |
CO_6150476821223103987059324
|
6150476821223103987059324240757668347274906133954077155083621040173972278876152107440990347917517910830942186920528131933210089245894135180251154695213376
|
9384821782870225011181143501766020071966598803018202702542183091019533612203161841741928604435139309869740712597626381937966498202214871750081753574684134
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.56557,
2.41041,
8.99219
],
[
1.00947,
7.32801,
0.50512
],
[
4.25512,
3.85326,
2.7939
],
[
5.04669,
5.17659,
0.31446
],
[
0.06521,
9.11734,
8.33305
],
[
-0.08498,
8.64718,
5.65927
],
[
8.8666,
4.5842,
8.7062
],
[
1.0101,
3.77865,
3.19697
],
[
2.82935,
8.02341,
5.68525
],
[
8.20806,
2.84953,
6.58242
],
[
2.69481,
9.39068,
0.27486
],
[
7.49681,
0.56305,
0.97201
],
[
0.38702,
1.52009,
1.25962
],
[
6.55997,
6.78536,
9.11979
],
[
0.69113,
6.67468,
3.6964
],
[
5.56026,
3.71765,
5.51813
],
[
0.61498,
1.45499,
5.30108
],
[
3.84905,
0.88686,
5.32736
],
[
4.07664,
5.78751,
7.46322
],
[
4.95525,
0.87749,
2.39232
],
[
2.94234,
6.77176,
6.84235
],
[
9.64822,
2.11274,
6.09677
],
[
0.48814,
7.16398,
2.07643
],
[
6.53534,
0.5604,
2.18953
],
[
7.83117,
5.91137,
8.60426
],
[
5.62788,
3.69501,
-0.24381
],
[
4.22607,
0.41431,
3.72805
],
[
4.81263,
4.31795,
4.20358
],
[
3.91775,
9.15775,
5.46702
],
[
4.62627,
5.22218,
1.86325
],
[
0.73872,
2.61884,
4.26292
],
[
9.68204,
7.14244,
4.37465
],
[
-0.3646,
7.77576,
9.27728
],
[
6.61273,
0.77045,
9.52549
],
[
2.62708,
3.92101,
3.04101
],
[
0.71847,
3.00506,
1.77592
],
[
0.40109,
5.15913,
3.74214
],
[
8.97905,
1.08291,
1.45028
],
[
2.60618,
7.76755,
0.42036
],
[
1.741,
0.58742,
1.81258
],
[
7.19522,
8.83113,
-0.1001
],
[
3.5286,
5.04277,
8.89069
],
[
4.85059,
4.67772,
6.75032
],
[
9.16831,
8.8203,
6.66973
],
[
4.42281,
0.19949,
0.99594
],
[
0.67907,
5.7462,
0.01003
],
[
4.94666,
2.60309,
2.09228
],
[
8.19793,
3.94742,
-0.495
],
[
4.53895,
2.16542,
5.91372
],
[
1.42649,
8.73768,
5.96504
],
[
9.77732,
0.05324,
4.55105
],
[
8.99441,
4.16087,
7.20034
],
[
1.7697,
8.7318,
8.52837
],
[
2.21263,
1.28673,
5.55498
],
[
-0.16226,
0.87315,
9.46776
],
[
7.13002,
3.2805,
5.27401
],
[
2.2486,
7.1921,
4.17782
],
[
5.46416,
6.837,
7.8864
],
[
6.27114,
6.19552,
0.34412
],
[
6.82415,
2.27377,
7.29682
]
] |
[
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_6334"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3963735731182444259028252
|
3963735731182444259028252016640389108241210357657273633329006318951702912203454840258053704302084643641794878272046708461340312522764243541440399833739650
| 2025-04-17T17:35:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.339641
|
[
[
-3.570077,
0.701241,
-0.271516
],
[
-3.730508,
-1.88776,
-4.000225
],
[
1.038239,
1.085353,
3.732673
],
[
1.785911,
1.281557,
-2.325096
],
[
-2.195843,
-1.535346,
-1.485925
],
[
-0.097281,
2.729453,
0.752285
],
[
0.858007,
2.187877,
2.918125
],
[
2.289055,
0.714592,
-1.709609
],
[
5.692582,
-2.773807,
1.842825
],
[
-1.923907,
-5.946996,
-5.251223
],
[
1.454783,
0.949409,
2.467594
],
[
-0.453358,
-3.285742,
-0.42216
],
[
-1.009898,
-1.42358,
-1.433089
],
[
-0.457065,
-0.397211,
5.099271
],
[
-7.731527,
-1.634073,
-2.439243
],
[
4.386927,
7.258591,
-1.18148
],
[
-5.228136,
1.03772,
-0.946579
],
[
3.117096,
-1.513584,
-0.066752
],
[
-1.734195,
-0.228409,
0.554964
],
[
0.04666,
-1.679442,
1.158006
],
[
0.406924,
0.301624,
0.93595
],
[
0.453588,
-0.125256,
2.125972
],
[
-0.207283,
-0.757593,
4.010388
],
[
-0.817818,
0.89884,
-1.054551
],
[
-1.170828,
1.637172,
-0.079292
],
[
3.320847,
-1.498324,
0.453427
],
[
0.331289,
-0.240787,
-0.345861
],
[
-1.278692,
-1.89693,
-2.397034
],
[
-2.079002,
1.997478,
-1.191081
],
[
0.197587,
0.480793,
-0.007384
],
[
0.824944,
0.016496,
1.041386
],
[
2.204984,
-1.776929,
-2.522651
],
[
-0.045838,
1.890001,
-0.20951
],
[
-0.11681,
-0.050593,
-0.407341
],
[
-2.269461,
-1.504946,
0.263907
],
[
1.373636,
1.998961,
-0.52721
],
[
-0.823,
2.233952,
0.444041
],
[
-1.86411,
-0.405711,
-0.289512
],
[
2.174447,
0.645729,
1.438796
],
[
3.269017,
-1.58139,
-1.699572
],
[
-0.354214,
-0.26651,
0.561053
],
[
-0.279746,
-0.421587,
-2.526091
],
[
0.411759,
-2.242141,
-2.210293
],
[
-0.318781,
1.077278,
2.400416
],
[
0.771491,
1.526695,
1.177703
],
[
0.745745,
0.284981,
1.399343
],
[
0.413149,
-1.823761,
-1.220458
],
[
0.240343,
0.088734,
0.718203
],
[
-2.784624,
-4.175164,
0.831364
],
[
-2.17,
1.113772,
-0.460954
],
[
-0.309136,
-2.949588,
1.277896
],
[
2.360379,
2.019429,
-1.468273
],
[
-1.860124,
0.971271,
-1.147392
],
[
0.524917,
0.48103,
1.584243
],
[
0.110171,
0.113587,
1.023706
],
[
-1.007699,
1.954728,
2.545601
],
[
4.18914,
1.680333,
0.2139
],
[
-1.396407,
0.567747,
-2.396795
],
[
2.36735,
0.588348,
0.313257
],
[
1.90562,
1.547486,
0.393727
]
] |
[] | null | null | null | null | null | null | 8.563187
| 3.067229
| null |
CO_6273847289000169861883676
|
6273847289000169861883676934367324511425782787522491323419804485729611869372788561993793856222642520623183908363631278748894040409844739829253259444869839
|
7914654093486041949146774601785983886442371170274009455249791330913905105535495246932901753952263221822108658592618404476250951515425612072296015886132603
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.87836,
3.11961,
9.19662
],
[
1.5183,
7.5151,
0.22417
],
[
4.50261,
4.51786,
2.61424
],
[
5.20622,
5.94341,
0.02367
],
[
0.82751,
-0.39913,
8.70129
],
[
0.35502,
8.80926,
5.27723
],
[
8.9986,
5.05228,
8.59125
],
[
1.28852,
3.93868,
2.98972
],
[
3.06919,
8.27497,
5.15935
],
[
8.13344,
3.07257,
6.5759
],
[
2.96584,
0.01009,
0.63258
],
[
7.85372,
1.14144,
1.05676
],
[
0.68224,
1.79857,
1.14243
],
[
7.03893,
7.47098,
8.68211
],
[
1.14876,
7.0508,
3.22899
],
[
5.56026,
3.71765,
5.51813
],
[
0.80066,
1.89261,
5.21798
],
[
3.8427,
1.35168,
5.07502
],
[
4.83323,
6.41507,
7.18628
],
[
5.21314,
1.58667,
2.13633
],
[
3.90031,
7.01712,
5.93386
],
[
9.45281,
2.35888,
5.6746
],
[
0.85712,
7.6375,
1.64888
],
[
6.75967,
0.90411,
2.30553
],
[
8.28694,
6.45982,
8.36145
],
[
5.23577,
3.90495,
9.34447
],
[
4.30457,
1.36522,
3.52764
],
[
5.28717,
4.86122,
4.26869
],
[
4.27577,
-0.28165,
5.618
],
[
4.52636,
5.7007,
1.49936
],
[
0.58424,
2.91333,
3.95544
],
[
-0.22081,
7.62295,
4.40315
],
[
0.42226,
7.96627,
9.01814
],
[
7.32324,
2.48861,
0.37333
],
[
2.97084,
4.27115,
2.98842
],
[
0.78996,
3.31585,
1.5516
],
[
0.81969,
5.44443,
3.11585
],
[
9.38441,
1.23662,
1.58833
],
[
2.94822,
8.14756,
0.2552
],
[
1.7814,
0.77775,
1.71788
],
[
7.78366,
9.55955,
-0.61098
],
[
3.9677,
6.12122,
8.71192
],
[
5.53638,
4.9879,
6.84343
],
[
-0.23097,
9.17361,
6.738
],
[
4.43464,
0.61069,
1.00335
],
[
0.54471,
5.50907,
9.35806
],
[
5.28164,
3.22838,
2.10147
],
[
8.44924,
4.69791,
-0.32344
],
[
4.5094,
2.67918,
5.8146
],
[
1.84884,
8.53834,
6.07584
],
[
0.40379,
0.39701,
4.76531
],
[
8.83816,
4.16338,
7.33592
],
[
2.49706,
-0.28009,
8.95922
],
[
2.34192,
1.69114,
5.31794
],
[
0.19495,
0.98337,
9.38055
],
[
7.11974,
3.02576,
5.1766
],
[
2.41944,
7.38979,
3.9519
],
[
6.01874,
7.51341,
7.50787
],
[
6.39051,
7.09873,
-0.04218
],
[
6.95669,
2.38469,
7.66941
]
] |
[
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_6230"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3966246902682697514127498
|
3966246902682697514127498422516667522850941415759666173506565119097978358282165101802480212783983556664775582047037869575731554731859841610365184802635484
| 2025-04-16T16:09:54
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.730827
|
[
[
-1.808986,
1.493378,
-0.318107
],
[
-0.220041,
-0.54523,
3.223645
],
[
1.939266,
-1.919339,
-2.986559
],
[
-1.620844,
0.898907,
-0.707846
],
[
1.60455,
-3.982005,
-0.362287
],
[
4.359478,
-1.332938,
-6.447118
],
[
2.541941,
1.077201,
-0.564896
],
[
0.509839,
0.787641,
0.712704
],
[
-2.00313,
-0.131994,
-0.763272
],
[
0.77872,
0.531684,
2.319908
],
[
0.228584,
0.267663,
-1.943391
],
[
-1.013058,
2.804462,
-0.480343
],
[
1.868871,
-1.367892,
2.566444
],
[
1.454748,
-1.616944,
-2.664566
],
[
-0.223169,
-1.307784,
0.317669
],
[
-4.687293,
0.834928,
0.190437
],
[
0.644417,
1.126332,
-1.050439
],
[
-2.352386,
0.117059,
7.082734
],
[
1.636301,
-1.062327,
-2.713553
],
[
-1.692599,
2.502559,
0.290012
],
[
0.807839,
0.545469,
-0.83512
],
[
-0.350495,
-0.027448,
-0.462618
],
[
0.503809,
1.274141,
-3.542226
],
[
-0.736677,
-0.377337,
-1.107529
],
[
-1.401875,
2.134558,
1.933577
],
[
-0.872216,
-0.280864,
0.100601
],
[
2.929689,
-1.169675,
-7.273635
],
[
1.537773,
0.167741,
2.120923
],
[
1.162773,
0.751512,
-0.372229
],
[
-0.737436,
-1.550855,
3.602714
],
[
-0.736571,
-2.181948,
2.973844
],
[
0.172255,
-0.295258,
-0.280676
],
[
-0.131042,
1.788924,
-1.120813
],
[
1.206037,
-3.41347,
2.173456
],
[
-4.305934,
0.217311,
-1.159485
],
[
0.305424,
0.729054,
0.330893
],
[
0.709956,
-1.347378,
-0.509194
],
[
1.422523,
0.044565,
-1.275867
],
[
-0.549673,
1.894877,
0.990359
],
[
-1.616341,
1.057912,
1.613166
],
[
-0.520995,
-2.399547,
-0.806859
],
[
-1.308229,
-0.172556,
-0.895905
],
[
-2.423262,
-0.083603,
1.166896
],
[
-2.847405,
1.14626,
6.563123
],
[
-0.385198,
0.071644,
0.358498
],
[
-2.761502,
-2.016465,
0.034465
],
[
-1.421272,
-0.597319,
-0.015047
],
[
0.979876,
-2.119586,
0.34483
],
[
0.625292,
1.923197,
-1.58951
],
[
-1.292283,
-2.727006,
-1.425802
],
[
0.512069,
0.692828,
1.334634
],
[
-0.414602,
-1.089551,
-1.297784
],
[
1.275454,
-0.229976,
0.937074
],
[
-0.424078,
0.777691,
-1.15544
],
[
-1.404047,
2.997091,
1.234326
],
[
2.6484,
-0.834128,
-1.12179
],
[
1.721886,
1.497547,
2.691269
],
[
1.396543,
0.382639,
1.525146
],
[
1.921156,
3.60295,
-0.04537
],
[
2.877902,
0.053611,
-1.411194
]
] |
[] | null | null | null | null | null | null | 7.92824
| 2.85041
| null |
CO_2359641872049535043514753
|
2359641872049535043514753437810137245937212731251636749784803324016335543156323709703546871543805282916338128120418279554554315706482159768240950500214093
|
8870692454056573820506511519174866202299119486355522997925356524730314650851803593853206583093241761851910368598544912586632798959516485738755070993715972
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.17234,
2.37971,
9.15863
],
[
1.14225,
7.3376,
-0.08969
],
[
4.41774,
3.89516,
2.65904
],
[
5.3628,
4.81588,
-0.05245
],
[
0.24292,
9.14012,
7.90924
],
[
-0.0437,
8.72348,
5.24966
],
[
8.66557,
4.78643,
8.61247
],
[
1.34299,
3.60125,
2.62891
],
[
2.84181,
7.901,
5.4918
],
[
8.16924,
2.74384,
6.3814
],
[
2.87434,
9.41744,
-0.03505
],
[
7.73317,
0.397,
1.28984
],
[
0.38329,
1.39868,
0.8496
],
[
6.75342,
7.33864,
-0.48874
],
[
0.90153,
6.79365,
3.24169
],
[
5.56026,
3.71765,
5.51813
],
[
0.55715,
1.55658,
4.94204
],
[
3.75809,
1.01785,
5.23119
],
[
4.33028,
5.98192,
7.55491
],
[
5.24614,
0.87618,
2.47736
],
[
3.1141,
6.68792,
6.6548
],
[
9.51345,
2.02603,
5.75978
],
[
0.67689,
7.30427,
1.74929
],
[
6.82812,
0.44215,
2.69515
],
[
7.61353,
5.98837,
8.41153
],
[
5.68066,
3.03431,
9.20811
],
[
4.26505,
0.78346,
3.85419
],
[
4.93873,
4.40465,
4.06446
],
[
3.82952,
9.16369,
5.34304
],
[
4.33633,
4.7177,
1.16677
],
[
0.56096,
2.62565,
3.61936
],
[
-0.20758,
7.32729,
4.38991
],
[
-0.11533,
7.76351,
8.90142
],
[
7.28786,
1.72264,
0.22124
],
[
2.99371,
3.32674,
3.03219
],
[
0.85649,
2.93265,
1.14465
],
[
0.81952,
5.13592,
3.04049
],
[
9.24794,
0.79215,
1.60427
],
[
2.76767,
7.70075,
-0.1598
],
[
1.75684,
0.43071,
1.23237
],
[
7.3289,
8.76476,
0.10728
],
[
4.02336,
4.92101,
8.70669
],
[
5.55186,
5.08357,
6.4691
],
[
9.22029,
8.84683,
6.15509
],
[
4.42992,
0.08811,
1.1879
],
[
0.36756,
5.34569,
9.28427
],
[
5.44581,
2.5534,
2.29772
],
[
8.37789,
4.30746,
-0.25209
],
[
4.6352,
2.17828,
6.05729
],
[
1.51596,
8.88163,
5.9817
],
[
-0.08029,
0.06732,
4.53819
],
[
8.85773,
4.03447,
7.20105
],
[
1.94246,
-0.4461,
8.82655
],
[
2.12924,
1.36024,
5.49585
],
[
9.57312,
0.42724,
8.86414
],
[
7.02404,
3.2239,
5.34788
],
[
2.34206,
7.12037,
3.93533
],
[
5.19684,
7.16519,
8.2473
],
[
6.28797,
6.02178,
0.45494
],
[
7.16775,
1.99148,
7.5749
]
] |
[
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_7380"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3967416430328882438416933
|
396741643032888243841693350984896187151833491025874974318054990499703395325828805061321509461710215204117438218150787255768906374195603156282584028343869
| 2025-04-16T21:22:14
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.71705
|
[
[
1.909321,
-1.957893,
-0.848865
],
[
-2.550378,
2.97978,
1.903081
],
[
-1.980933,
1.76175,
-1.542329
],
[
-0.998941,
-2.61653,
0.96307
],
[
4.515594,
0.671058,
1.181382
],
[
0.344498,
0.486968,
-4.269533
],
[
0.862583,
3.926145,
-0.696048
],
[
-2.035818,
-1.11001,
-0.755881
],
[
2.398831,
-0.404354,
4.007413
],
[
3.204287,
0.342684,
4.526368
],
[
3.209601,
-0.806353,
0.508194
],
[
3.661691,
-0.846178,
3.329521
],
[
-0.919295,
-0.083446,
1.435366
],
[
-1.170592,
2.197332,
3.058307
],
[
0.350719,
-0.447559,
-6.139348
],
[
-0.194898,
1.186933,
0.534486
],
[
-3.057861,
1.820149,
-1.922684
],
[
0.623893,
-1.934655,
1.392734
],
[
3.070446,
2.747916,
-6.198549
],
[
1.072605,
0.99859,
-2.252919
],
[
-1.743717,
-0.23851,
-1.800365
],
[
0.345446,
1.231334,
0.158831
],
[
-1.921369,
-2.059661,
0.984175
],
[
-1.144765,
-0.551706,
-1.555185
],
[
1.845919,
-2.979126,
0.790674
],
[
0.7779,
1.793234,
-0.461159
],
[
-0.896994,
-0.855877,
0.616069
],
[
-0.149055,
-1.563549,
1.195526
],
[
-1.991948,
1.559131,
-0.228357
],
[
-2.149916,
-1.034859,
4.01056
],
[
1.174272,
-1.336983,
1.405572
],
[
-0.976031,
2.936158,
3.511888
],
[
0.568667,
-3.90669,
2.544943
],
[
-1.135226,
2.765634,
-2.159027
],
[
1.506606,
1.856555,
0.284333
],
[
0.245629,
-0.298084,
0.468531
],
[
0.863777,
0.184687,
-0.301446
],
[
-0.444804,
-0.584576,
-0.467192
],
[
3.112714,
1.840464,
-1.817088
],
[
-0.636472,
1.219301,
3.371153
],
[
-1.110273,
0.148976,
0.525221
],
[
-2.043364,
-1.423183,
0.860652
],
[
-1.129888,
0.312279,
-0.677678
],
[
-3.328245,
-0.504576,
-2.684466
],
[
-1.461005,
-1.806948,
-0.908762
],
[
0.404735,
-0.549876,
-0.066495
],
[
2.247079,
-2.988598,
-1.122634
],
[
-3.344214,
-1.850406,
1.671602
],
[
0.436461,
0.063232,
0.193628
],
[
1.325513,
-1.330571,
-2.333652
],
[
-0.560277,
-3.396556,
1.99155
],
[
0.404179,
-3.080644,
-5.231559
],
[
-1.863037,
-0.667266,
-0.253954
],
[
2.982793,
1.011795,
0.496184
],
[
-1.799539,
3.893618,
-1.882779
],
[
-3.868184,
0.973112,
-1.085335
],
[
0.933624,
0.194093,
1.716286
],
[
-1.66287,
-0.17024,
-0.267362
],
[
3.819988,
2.350364,
-0.902923
],
[
0.025647,
-0.076492,
1.203532
]
] |
[] | null | null | null | null | null | null | 7.443164
| 3.129205
| null |
CO_1195465330032234525923168
|
11954653300322345259231681310984736703999301950116849998298736178787510346208218719754359151013842210863994522402294875084748838431444210013638134289042354
|
5203696604427730353270139299055394806917960561090159884019450110440321105494532086811488961183343995452969831416670557333840821217580170690530504963905743
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.47357,
2.47405,
9.10643
],
[
0.85327,
7.16354,
0.69856
],
[
4.32289,
4.14042,
2.95651
],
[
5.07406,
5.15677,
0.05709
],
[
0.15489,
8.87417,
8.56035
],
[
-0.13569,
8.62737,
5.79301
],
[
8.56079,
4.5796,
8.98851
],
[
1.0994,
3.75153,
3.24024
],
[
2.71744,
7.9901,
5.4927
],
[
8.04261,
2.87636,
6.47432
],
[
2.56001,
9.36031,
0.36334
],
[
7.27797,
0.4772,
0.92739
],
[
0.33292,
1.51641,
1.29306
],
[
6.59191,
6.71345,
8.99691
],
[
0.66493,
6.76282,
3.86379
],
[
5.56026,
3.71765,
5.51813
],
[
0.46354,
1.53815,
5.42289
],
[
3.64666,
1.00449,
5.26856
],
[
4.24552,
5.87607,
7.68831
],
[
4.89273,
1.05302,
2.55825
],
[
3.39007,
6.87641,
6.72476
],
[
9.28004,
1.81148,
6.19759
],
[
0.60643,
7.56529,
2.32212
],
[
6.53006,
0.77983,
2.42608
],
[
7.90582,
6.10567,
8.46148
],
[
5.37053,
3.53629,
-0.38367
],
[
4.28228,
0.52412,
3.8896
],
[
5.19253,
4.76011,
4.18692
],
[
3.9353,
9.13471,
5.41844
],
[
4.62958,
5.04283,
1.55419
],
[
0.257,
2.76215,
4.27158
],
[
9.53626,
7.12033,
4.48305
],
[
0.07175,
8.36456,
-0.32219
],
[
6.93732,
1.45177,
-0.24222
],
[
2.68458,
3.77988,
3.36131
],
[
0.71099,
3.07415,
1.73511
],
[
0.3768,
5.1732,
3.60086
],
[
8.8362,
1.06003,
1.46589
],
[
2.35306,
7.67998,
0.8045
],
[
1.55139,
0.45717,
1.6328
],
[
7.3627,
8.71305,
-0.17401
],
[
3.63005,
5.3822,
9.02316
],
[
5.21627,
4.58349,
6.92892
],
[
9.30853,
8.73927,
6.8998
],
[
4.13025,
0.37169,
1.30456
],
[
0.23727,
5.72667,
0.30285
],
[
4.57951,
2.66222,
2.59609
],
[
8.23039,
3.90073,
-0.25822
],
[
4.47921,
2.40932,
5.58571
],
[
1.41249,
8.66014,
6.32241
],
[
-0.16762,
0.09866,
5.03855
],
[
8.79619,
4.08948,
7.54272
],
[
1.96914,
8.92723,
8.67934
],
[
2.00779,
1.14624,
5.47545
],
[
-0.00761,
0.52298,
9.68193
],
[
7.31438,
3.45017,
5.20983
],
[
2.21135,
7.188,
4.15736
],
[
5.5383,
6.9431,
7.85211
],
[
6.22961,
6.18045,
0.17927
],
[
6.78039,
2.32749,
7.4255
]
] |
[
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_6350"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3964264145428234151871625
|
3964264145428234151871625405617658259076611296683635386914397633353076582346109971252941020077933961415988282144928064612367820926656952001655621331233244
| 2025-04-16T20:16:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.837721
|
[
[
1.534422,
-1.689001,
-1.50564
],
[
-5.698935,
-3.519425,
1.145473
],
[
1.890078,
-0.507129,
2.175241
],
[
2.001576,
-0.602229,
0.295547
],
[
-0.330549,
0.950914,
-0.333547
],
[
1.376623,
2.474697,
-4.329841
],
[
-2.914826,
-3.097568,
-4.325034
],
[
-0.209214,
-0.615685,
0.946647
],
[
1.203039,
1.705311,
-0.788776
],
[
-0.436681,
-2.77219,
-5.247821
],
[
-0.238835,
4.005657,
0.825681
],
[
1.648158,
2.915607,
-1.852989
],
[
-2.67355,
-4.911874,
-0.67969
],
[
2.361199,
3.705905,
-0.282882
],
[
-2.105145,
1.861447,
0.738608
],
[
-1.374801,
-0.354632,
2.427025
],
[
0.679983,
-3.864769,
2.472165
],
[
-1.095645,
2.010283,
-2.026287
],
[
-0.741814,
-0.886768,
1.335899
],
[
0.440298,
-7.455322,
2.826818
],
[
1.016945,
-0.98133,
0.538832
],
[
-0.006087,
0.827039,
1.250382
],
[
2.312514,
0.340257,
-1.871494
],
[
-0.780317,
0.032191,
2.359756
],
[
-2.523202,
-0.012321,
0.959904
],
[
-2.329603,
1.541538,
1.327752
],
[
1.610581,
0.153874,
-0.194082
],
[
-0.783795,
0.164269,
-1.80576
],
[
-1.86273,
-1.250253,
1.80524
],
[
-0.224579,
3.884973,
-1.291725
],
[
0.981163,
2.786815,
-4.113372
],
[
1.225297,
-0.956445,
-2.022959
],
[
1.570666,
1.158723,
-1.075049
],
[
0.573808,
1.651737,
0.271693
],
[
-1.8025,
-1.000271,
-2.26111
],
[
1.142989,
2.928853,
2.007822
],
[
0.013894,
-0.241513,
0.656918
],
[
-0.533751,
0.377034,
-0.69212
],
[
1.19971,
-2.097252,
0.864548
],
[
1.855615,
-0.862239,
-0.084408
],
[
0.932233,
-3.260866,
0.464462
],
[
-0.259604,
1.070006,
-1.803268
],
[
0.27293,
2.501243,
-0.608189
],
[
0.246839,
-0.276653,
5.770883
],
[
0.484788,
1.429617,
0.867203
],
[
5.148065,
3.361323,
2.473776
],
[
-0.829218,
2.617148,
-0.838983
],
[
0.125418,
0.292096,
-0.303677
],
[
-1.933043,
-2.684636,
-0.431977
],
[
1.043226,
-0.707245,
0.872025
],
[
0.906564,
-0.113318,
0.862569
],
[
0.325358,
1.977937,
3.720447
],
[
-2.285017,
-0.982165,
-2.615043
],
[
-1.578769,
-0.799975,
0.217801
],
[
0.001426,
1.598045,
0.526863
],
[
0.343244,
0.440601,
0.868186
],
[
3.214849,
-0.176908,
1.434109
],
[
-2.222346,
-1.122603,
-5.506054
],
[
-1.495168,
-3.152351,
1.190488
],
[
-0.417059,
0.220679,
2.45556
]
] |
[] | null | null | null | null | null | null | 7.985398
| 3.111008
| null |
CO_1098714281085914549273837
|
10987142810859145492738375476419909574013626439704879678643284563147604601361401510890168251799811562723880344909860200626912684608736569074044883621406486
|
3631641902750004926323211545434992425120579605598249850642955584590691948610982721862952152049136504431564672437990428955426776644162813398763937822415029
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.7906,
3.16902,
-0.3067
],
[
0.33374,
7.50428,
1.41669
],
[
3.66282,
4.08724,
3.00101
],
[
4.4235,
5.36181,
0.38745
],
[
-0.33943,
8.83268,
9.00854
],
[
9.55856,
8.49162,
5.78267
],
[
8.75114,
5.42222,
-0.22492
],
[
0.78804,
3.67682,
3.55339
],
[
2.35214,
7.92035,
5.57277
],
[
8.05104,
3.32494,
7.25249
],
[
2.1508,
9.31982,
0.88634
],
[
6.96957,
0.59063,
1.49135
],
[
-0.04357,
1.61405,
1.68453
],
[
6.34808,
7.32907,
0.00976
],
[
-0.07316,
6.61406,
4.11365
],
[
5.56026,
3.71765,
5.51813
],
[
0.331,
1.78613,
5.91827
],
[
3.60106,
1.09875,
5.52984
],
[
4.18641,
5.93287,
7.57694
],
[
4.24427,
1.42148,
2.42312
],
[
3.1817,
6.87236,
6.53228
],
[
9.30382,
2.3746,
6.61246
],
[
9.25392,
7.34575,
2.46602
],
[
5.85129,
1.16288,
2.4569
],
[
7.79596,
6.68269,
-0.41549
],
[
5.5529,
4.16709,
-0.19358
],
[
3.34308,
1.28611,
3.85001
],
[
4.94796,
4.30757,
4.12212
],
[
3.59118,
9.19214,
5.0179
],
[
3.46798,
4.8825,
1.63397
],
[
0.09718,
2.57478,
4.60858
],
[
9.0307,
7.08078,
5.14205
],
[
9.49791,
8.2329,
-0.10538
],
[
6.63212,
1.58522,
0.13658
],
[
2.38976,
4.13768,
4.05013
],
[
0.50381,
3.04107,
1.99902
],
[
-0.0499,
5.06125,
3.69402
],
[
8.51589,
0.99025,
2.03902
],
[
1.85047,
7.90037,
1.51764
],
[
1.04597,
0.52128,
2.21465
],
[
6.48322,
8.98897,
0.33324
],
[
3.29144,
5.21444,
8.94433
],
[
4.77074,
4.51916,
6.86224
],
[
8.81136,
8.70324,
7.11359
],
[
3.72108,
0.0775,
1.51106
],
[
-0.01699,
5.79429,
0.94775
],
[
4.04511,
2.84352,
1.99563
],
[
8.04965,
4.03509,
0.38054
],
[
4.92427,
2.22335,
5.82324
],
[
1.1661,
8.62206,
6.42694
],
[
9.56943,
0.15204,
5.34864
],
[
8.71911,
4.54518,
7.94142
],
[
1.37629,
8.87286,
9.26182
],
[
2.14975,
1.77197,
6.12419
],
[
9.70665,
1.03029,
-0.26881
],
[
7.16924,
3.71485,
5.7445
],
[
1.35785,
7.35166,
4.27476
],
[
5.13423,
6.92631,
8.60501
],
[
5.32705,
6.70749,
1.03186
],
[
6.89033,
2.46144,
7.95482
]
] |
[
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_7745"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3961197118920965085153205
|
3961197118920965085153205445243044665640554621940449111431314685381022523434108629662312151930920958999952448862892546735421037857377188996017267098784656
| 2025-04-16T16:08:11
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.489343
|
[
[
2.453322,
1.695801,
-2.901102
],
[
0.355045,
0.02848,
-0.899941
],
[
-0.004554,
-0.107231,
1.380575
],
[
-0.51041,
-0.370416,
-1.104141
],
[
0.85635,
2.668343,
2.558701
],
[
1.219448,
-3.289965,
-1.019072
],
[
2.955984,
0.237212,
1.089785
],
[
-4.360895,
0.072635,
-3.464256
],
[
1.078466,
-1.01522,
0.463574
],
[
-3.972981,
-1.462824,
2.43557
],
[
-1.92026,
-3.132872,
-0.203975
],
[
2.675518,
4.534941,
0.665222
],
[
-1.932038,
-1.687184,
-0.587018
],
[
-1.845678,
-1.612711,
-1.962916
],
[
2.362688,
2.332619,
-1.031486
],
[
0.635188,
-4.803496,
-1.696096
],
[
0.503413,
-3.809045,
3.889674
],
[
1.723131,
2.085425,
3.187438
],
[
-1.926879,
1.65855,
-0.785075
],
[
-2.809815,
-1.060295,
1.216068
],
[
0.650222,
0.787861,
0.548518
],
[
1.239235,
0.106572,
-1.136143
],
[
-0.051925,
-2.206523,
1.044127
],
[
-4.361717,
0.018419,
0.999821
],
[
0.261834,
1.279177,
-0.635486
],
[
1.037155,
-0.355863,
-0.353179
],
[
0.909606,
-0.415331,
-3.733504
],
[
0.168149,
1.238708,
2.393029
],
[
0.626767,
2.517316,
-0.132622
],
[
1.19858,
3.543253,
-1.454583
],
[
-1.90556,
-1.502597,
0.841147
],
[
-1.487875,
-0.503883,
-1.630686
],
[
0.217915,
0.313678,
-0.053263
],
[
-1.688354,
0.825378,
0.663199
],
[
4.210649,
0.338744,
-0.804666
],
[
-0.602107,
0.507943,
0.286078
],
[
-1.367561,
3.357073,
0.413548
],
[
2.13854,
1.437722,
-2.870136
],
[
1.19374,
1.05312,
0.140406
],
[
0.178537,
1.201252,
1.101826
],
[
-0.175114,
-1.954473,
-0.992669
],
[
-0.522696,
0.632385,
3.785278
],
[
0.59354,
-3.253985,
-2.623592
],
[
-0.774231,
0.831084,
-1.288281
],
[
0.925779,
0.338718,
2.202551
],
[
-1.662335,
-1.871443,
-0.684825
],
[
1.110344,
-1.837442,
-0.807203
],
[
-1.385273,
-2.084711,
-0.175748
],
[
0.827367,
2.597551,
-0.882172
],
[
-0.824994,
2.399628,
0.970781
],
[
-1.965322,
0.81145,
3.24378
],
[
1.000726,
0.298364,
0.833694
],
[
1.329085,
-0.217107,
-1.108872
],
[
-1.025501,
-0.988235,
-0.998269
],
[
2.422438,
-0.652143,
0.627943
],
[
2.424965,
-0.431053,
-0.782757
],
[
-3.381216,
-2.268118,
-2.168567
],
[
1.029379,
0.983687,
1.658151
],
[
-1.210387,
0.066793,
0.436827
],
[
1.143067,
0.088746,
1.903855
]
] |
[] | null | null | null | null | null | null | 5.569897
| 2.82556
| null |
CO_1119519605586384416706327
|
1119519605586384416706327563836585690359215331315312428484396584776403878533653212086604169498328249311772311637240176216398084178175766927930444550796024
|
6535918711651101738829972230678449444111833381908643667088607924087937274287706723864035438037401317005887821541438403902908499889829927472913148402855580
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.40304,
2.7335,
9.0122
],
[
1.42921,
7.67321,
0.20266
],
[
4.83468,
3.96229,
2.35005
],
[
5.87153,
5.61597,
0.02575
],
[
0.254,
9.2039,
8.09519
],
[
0.75156,
9.05862,
5.21748
],
[
9.37568,
4.9184,
8.37089
],
[
1.79948,
3.89498,
2.49131
],
[
3.3156,
7.88494,
5.23378
],
[
8.63354,
3.42992,
5.99466
],
[
3.18949,
0.25109,
0.23316
],
[
8.16545,
0.51541,
0.78166
],
[
0.74319,
1.61658,
1.094
],
[
7.21847,
7.08813,
8.87554
],
[
1.34147,
6.87198,
3.29383
],
[
5.56026,
3.71765,
5.51813
],
[
1.15538,
2.08856,
4.73367
],
[
4.03422,
1.02552,
4.88264
],
[
5.04335,
6.08725,
7.23514
],
[
5.65185,
1.19557,
1.88345
],
[
4.02996,
6.7463,
6.13127
],
[
9.71472,
2.44969,
5.193
],
[
1.12662,
7.78712,
1.8186
],
[
7.1802,
0.5763,
2.03766
],
[
8.34354,
6.08031,
8.4748
],
[
6.08736,
3.63801,
9.38798
],
[
4.7196,
1.02382,
3.42358
],
[
5.23938,
3.80422,
3.86645
],
[
4.06437,
9.25688,
4.93939
],
[
5.10427,
5.15123,
1.38187
],
[
1.45304,
2.66416,
3.34535
],
[
0.40928,
7.6104,
4.4146
],
[
0.0028,
7.96807,
9.11053
],
[
7.86297,
1.90032,
-0.10308
],
[
3.262,
3.98144,
2.37452
],
[
1.20446,
3.18944,
1.07584
],
[
1.23027,
5.19865,
3.1747
],
[
9.48946,
0.74837,
1.78303
],
[
2.88437,
8.31326,
-0.15874
],
[
2.06974,
0.6864,
1.34783
],
[
7.75545,
9.19136,
-0.78264
],
[
4.54195,
5.57915,
8.66332
],
[
5.00094,
4.6254,
6.69139
],
[
-0.20081,
9.17451,
6.55799
],
[
4.7477,
0.63436,
0.40335
],
[
0.85166,
5.64792,
9.45024
],
[
5.5395,
2.76811,
1.60542
],
[
9.16634,
4.34581,
-0.55624
],
[
5.10187,
1.95857,
5.82012
],
[
1.96011,
8.1576,
6.00608
],
[
1.20247,
0.32316,
4.43901
],
[
9.48469,
4.57004,
6.74779
],
[
1.86791,
0.04873,
8.82643
],
[
2.70585,
2.08824,
5.44589
],
[
9.53439,
0.61665,
9.11761
],
[
7.17131,
4.07453,
5.40567
],
[
3.04403,
7.3442,
3.75123
],
[
6.34236,
6.9891,
7.38851
],
[
6.98949,
6.81971,
0.25015
],
[
7.65162,
2.59309,
7.23399
]
] |
[
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_738"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3961347045650094088485981
|
3961347045650094088485981606283404617056535848901431362469013985997877301978508967111927871249420540943336840809662766539604361963210625910841977401026321
| 2025-04-16T18:47:34
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.429618
|
[
[
3.761553,
0.679035,
1.910207
],
[
1.520056,
-1.81239,
2.715742
],
[
2.45415,
-0.270822,
0.474514
],
[
0.048193,
0.556372,
5.175532
],
[
1.427601,
-0.038081,
-1.054394
],
[
-0.287594,
-1.70694,
2.78482
],
[
1.265895,
4.156908,
5.228464
],
[
-5.042186,
-4.08584,
-0.847468
],
[
0.148266,
1.130171,
4.317336
],
[
-0.601188,
-2.791567,
-5.525449
],
[
-1.889554,
-3.254715,
-0.734718
],
[
3.141169,
0.338167,
-6.058802
],
[
0.43885,
2.095923,
3.391641
],
[
3.304724,
3.977934,
0.342257
],
[
-1.173126,
3.279433,
-1.57192
],
[
-2.393377,
-1.103849,
-3.476397
],
[
-2.966856,
-1.44679,
1.620354
],
[
3.499426,
0.55361,
-1.851177
],
[
2.431355,
-1.328433,
-4.962964
],
[
-4.20656,
-1.144728,
-1.257782
],
[
-1.314735,
1.904781,
-2.350485
],
[
2.071794,
0.006762,
0.696369
],
[
-0.091685,
-1.501851,
0.462356
],
[
-0.490924,
0.323768,
4.668163
],
[
-2.506156,
-2.362012,
-1.18642
],
[
-0.018963,
-1.456276,
-0.569874
],
[
-0.06371,
0.90543,
2.241046
],
[
2.036755,
-0.472157,
0.666587
],
[
-1.244545,
0.31513,
-0.68873
],
[
-0.449078,
-0.325052,
-0.934208
],
[
0.942005,
3.564904,
-3.958997
],
[
0.477365,
1.606969,
1.549649
],
[
-1.640569,
3.601769,
-3.210602
],
[
-0.289243,
-0.439491,
1.153455
],
[
1.073584,
0.466075,
-1.251452
],
[
0.940188,
-0.748591,
0.922834
],
[
-0.034342,
0.476088,
-0.131134
],
[
-0.92823,
-0.254715,
-1.778451
],
[
0.931985,
1.446343,
-2.93405
],
[
-0.856164,
1.55336,
0.156601
],
[
-0.340588,
-1.44618,
-0.698884
],
[
-2.339531,
1.434038,
-0.862015
],
[
2.385376,
1.406532,
2.85603
],
[
0.915268,
-1.482583,
0.711246
],
[
1.922097,
1.357256,
2.095215
],
[
-0.663321,
-1.507362,
-0.837748
],
[
0.236215,
0.4977,
0.07576
],
[
-1.945588,
-1.712634,
0.110692
],
[
-0.669799,
0.274819,
-0.188661
],
[
1.356782,
-1.960531,
-1.051629
],
[
0.133166,
1.926352,
-1.955888
],
[
0.946336,
0.741337,
-2.844188
],
[
-1.089578,
-1.454264,
1.463117
],
[
0.170555,
0.011673,
0.585781
],
[
-1.481127,
-0.748151,
0.901951
],
[
-0.095318,
1.585395,
3.000747
],
[
-0.856651,
-1.86202,
-0.628361
],
[
-0.797756,
-1.979833,
3.15619
],
[
0.095482,
-0.182913,
-1.069636
],
[
-1.314249,
-1.276638,
1.055951
]
] |
[] | null | null | null | null | null | null | 6.833036
| 3.080513
| null |
CO_2790027588206950980768752
|
2790027588206950980768752701307306504208189576677152615938046525825376395186769747326084605165742108078262726570994736598241982439289919470447591934207797
|
12050814074820217568239327397197496785017888327345706997849935546127258817362958855727841062068981598809754782810969770584150887277905104520324609920798280
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.23466,
2.7567,
8.82654
],
[
1.28137,
7.73926,
0.40163
],
[
4.56867,
4.05253,
2.51542
],
[
5.61962,
5.38035,
-0.12621
],
[
0.69482,
-0.42421,
8.49906
],
[
0.09508,
8.82845,
5.21457
],
[
9.18416,
5.11006,
8.48896
],
[
1.50864,
3.86058,
2.75484
],
[
2.95424,
7.9772,
5.42019
],
[
8.48443,
3.49072,
6.30137
],
[
3.196,
0.15811,
0.49404
],
[
7.97571,
0.65381,
0.90626
],
[
0.73371,
1.74089,
0.72321
],
[
6.75868,
6.97807,
8.76933
],
[
1.07262,
6.78229,
3.40082
],
[
5.56026,
3.71765,
5.51813
],
[
0.88767,
1.84467,
5.10439
],
[
3.91883,
0.883,
5.22147
],
[
4.27731,
5.97368,
7.5218
],
[
5.36367,
1.06436,
2.20799
],
[
3.21569,
6.90386,
6.81009
],
[
9.53902,
2.56405,
5.43964
],
[
0.6985,
7.6122,
1.98062
],
[
6.85482,
0.71313,
1.90869
],
[
8.43076,
6.63576,
8.66584
],
[
5.93391,
3.65775,
9.01718
],
[
4.43435,
0.49547,
3.4434
],
[
4.93714,
4.34256,
4.04583
],
[
4.14726,
9.14755,
5.38467
],
[
5.16683,
5.1313,
1.45259
],
[
1.04376,
2.55254,
3.76611
],
[
-0.14711,
7.37117,
4.37691
],
[
0.46094,
8.16145,
9.16649
],
[
7.76895,
1.93574,
-0.29614
],
[
3.01865,
3.96284,
2.7588
],
[
0.80689,
3.37248,
1.27787
],
[
0.89649,
5.19268,
3.41987
],
[
9.55279,
0.95585,
1.37582
],
[
2.75113,
8.31208,
0.87188
],
[
2.10535,
1.00641,
1.31588
],
[
7.50764,
9.12623,
-0.53372
],
[
4.00485,
5.16517,
8.87255
],
[
4.34342,
4.59556,
6.3045
],
[
9.40383,
9.25329,
6.33279
],
[
4.731,
0.31269,
0.73123
],
[
1.01136,
6.27764,
-0.31008
],
[
5.11133,
2.62631,
1.94853
],
[
8.50757,
3.92756,
9.31645
],
[
5.07958,
2.0409,
5.65319
],
[
1.56478,
8.79467,
6.03634
],
[
0.17223,
0.34938,
4.89963
],
[
9.21009,
4.7014,
6.99422
],
[
2.4692,
-0.14528,
8.75224
],
[
2.43975,
1.47458,
5.51284
],
[
0.3934,
1.16535,
9.00665
],
[
7.21507,
3.62171,
5.06572
],
[
2.53554,
7.47651,
3.96534
],
[
5.80639,
6.94189,
7.3246
],
[
6.50509,
6.72867,
0.12541
],
[
7.65772,
2.5903,
7.29243
]
] |
[
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_1299"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3968036634481287589230438
|
3968036634481287589230438559549073715142499430334268978142220118974687705849377443309585744117008323740896143299824463571781982941171188449509323051223544
| 2025-04-16T20:35:19
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.449749
|
[
[
1.114461,
-0.428985,
-2.712337
],
[
-5.331298,
-1.090921,
2.451478
],
[
-2.226667,
0.39167,
-1.6739
],
[
1.029309,
1.180529,
0.835472
],
[
-1.212149,
1.703795,
-0.441588
],
[
1.570555,
1.699391,
-9.408599
],
[
0.324072,
1.545888,
-0.064446
],
[
0.66017,
0.166069,
-0.321233
],
[
-1.131424,
-1.618742,
0.854277
],
[
1.360536,
-5.731999,
-0.835118
],
[
0.349017,
-1.526985,
1.871392
],
[
-0.371132,
-1.984026,
3.578097
],
[
-0.421689,
4.162508,
-2.647954
],
[
-2.018001,
3.117988,
-2.980129
],
[
-0.574287,
1.626381,
-0.681872
],
[
0.517832,
4.365786,
-2.073322
],
[
0.398884,
3.991564,
-2.359052
],
[
-0.644801,
0.938189,
1.414598
],
[
-0.339002,
3.6474,
-3.045943
],
[
1.525509,
-2.473512,
-0.127575
],
[
-0.063919,
0.021822,
0.139334
],
[
-0.03501,
-0.672162,
0.118436
],
[
1.05723,
-1.629138,
-2.020462
],
[
2.217949,
-0.630777,
-1.825035
],
[
2.993426,
-1.255604,
-0.245511
],
[
0.699478,
-2.814982,
0.366823
],
[
-1.166495,
-0.778818,
0.30873
],
[
2.103349,
-1.295892,
2.3596
],
[
-0.575331,
0.732608,
0.564556
],
[
2.998109,
-1.379453,
-1.423755
],
[
-0.057712,
-0.479286,
1.62422
],
[
1.054623,
-2.100152,
0.423083
],
[
-0.743607,
-0.316314,
-1.474393
],
[
-1.809122,
4.599192,
-2.008574
],
[
-3.665535,
-1.796966,
0.732071
],
[
-0.398402,
0.934308,
1.704065
],
[
1.647088,
-3.389174,
-0.195765
],
[
-0.883146,
-0.440896,
1.56386
],
[
3.660411,
0.919043,
-0.822743
],
[
2.167875,
-0.766718,
0.631203
],
[
-0.571332,
-0.907227,
0.251196
],
[
-0.738175,
0.39534,
-0.820478
],
[
1.013442,
-1.501558,
1.336967
],
[
-3.695704,
-0.237443,
7.341901
],
[
-1.997621,
-2.086715,
-1.739387
],
[
-0.29779,
1.200595,
0.647809
],
[
-0.72284,
6.845982,
-1.046559
],
[
1.482011,
-0.845548,
0.289152
],
[
-0.161516,
-1.938649,
0.616647
],
[
1.657568,
-0.060013,
0.447308
],
[
-0.950938,
-1.201965,
1.74089
],
[
0.738698,
2.473645,
2.024881
],
[
2.255247,
0.137177,
-1.632568
],
[
1.439464,
-0.558258,
0.154669
],
[
0.183508,
-1.280968,
3.767729
],
[
-2.868434,
0.302105,
-0.592088
],
[
-0.881347,
-0.463018,
-0.753583
],
[
1.162399,
-2.88384,
3.047621
],
[
-0.801389,
-0.899973,
0.927414
],
[
-2.031343,
2.355358,
1.828817
]
] |
[] | null | null | null | null | null | null | 9.688979
| 3.031085
| null |
CO_9374055833680755930647292
|
9374055833680755930647292198249006345714446040507665476850980790812738764857126556897706413275989638690145986010308844206209675499610839955857189658947965
|
6474111461203149006570943615876207362915862144773962710782384166599593508592763594245407767936195162291550433134432598993201491730296324940120288506221027
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.30213,
3.72198,
-0.41135
],
[
1.2241,
7.78026,
0.55912
],
[
4.2989,
4.25804,
2.65949
],
[
4.85083,
5.80308,
0.21208
],
[
0.3513,
-0.49924,
8.93033
],
[
0.26776,
8.83109,
5.65152
],
[
8.72096,
5.34449,
8.88169
],
[
1.07842,
4.03912,
2.85126
],
[
3.12412,
8.16298,
5.3325
],
[
8.31236,
3.60096,
6.6873
],
[
2.95804,
0.19111,
0.68106
],
[
7.59763,
0.92179,
1.03166
],
[
0.4833,
1.65485,
1.0546
],
[
6.69613,
7.8831,
-0.67973
],
[
0.89496,
7.11735,
3.50535
],
[
5.56026,
3.71765,
5.51813
],
[
0.55162,
1.89481,
5.37408
],
[
3.73373,
1.216,
5.20074
],
[
4.41733,
6.09683,
7.4438
],
[
5.04356,
1.42278,
2.36956
],
[
3.42893,
6.93263,
6.35947
],
[
9.67514,
2.83046,
5.98478
],
[
0.61042,
8.06326,
2.17345
],
[
6.59747,
1.03141,
2.49493
],
[
7.53371,
6.51045,
8.73424
],
[
5.93225,
4.71057,
-0.37363
],
[
4.24682,
1.31241,
3.70393
],
[
5.1326,
4.49763,
3.96168
],
[
4.13893,
9.41124,
5.00352
],
[
3.97134,
5.60351,
1.59421
],
[
0.53555,
2.85981,
3.83834
],
[
-0.24953,
7.78487,
4.54439
],
[
0.28672,
8.86952,
-0.25059
],
[
7.43287,
2.28221,
0.33512
],
[
2.74628,
4.36452,
3.05717
],
[
0.77579,
3.2919,
1.3038
],
[
0.33967,
5.64728,
3.09536
],
[
9.19623,
0.90887,
1.28401
],
[
2.65021,
8.36074,
0.6913
],
[
1.83752,
1.01863,
1.54774
],
[
7.16982,
9.42967,
-0.3926
],
[
3.64172,
5.48342,
8.75035
],
[
5.0539,
5.0669,
6.35689
],
[
9.59894,
8.89569,
6.57008
],
[
4.47944,
0.64999,
1.07606
],
[
0.66193,
6.32198,
-0.15647
],
[
4.77017,
2.84389,
1.8894
],
[
8.31771,
4.91981,
0.00867
],
[
4.63813,
2.48801,
5.84969
],
[
1.80583,
8.89506,
5.96575
],
[
0.10412,
0.41332,
5.07459
],
[
8.87864,
4.91126,
7.28342
],
[
1.95492,
-0.44704,
9.12431
],
[
2.2031,
1.78138,
5.55694
],
[
-0.0727,
1.09107,
9.12235
],
[
7.24785,
3.63052,
5.48653
],
[
2.47505,
7.41344,
4.01534
],
[
5.30457,
7.55102,
7.75139
],
[
5.78986,
7.19023,
0.43347
],
[
7.7129,
2.57215,
7.8852
]
] |
[
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_5698"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3185871850126978471796427
|
3185871850126978471796427656657742767585277428683696432767552992983532121747811697706309203348440783328322046905896627899083940659746536748470185372568406
| 2025-04-16T21:21:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.691312
|
[
[
0.832448,
-2.301833,
-2.639945
],
[
-4.916256,
-0.936034,
0.388283
],
[
-1.297096,
1.733452,
-2.066048
],
[
1.80667,
-2.64848,
2.034342
],
[
1.475517,
-1.455565,
1.711087
],
[
1.356935,
0.068235,
2.201989
],
[
-2.812798,
0.590946,
5.51693
],
[
-0.130694,
0.136344,
-0.76724
],
[
-1.059609,
-2.808301,
0.172939
],
[
0.860559,
1.318233,
1.936588
],
[
0.403323,
1.220706,
-2.40632
],
[
4.859995,
-0.523753,
-3.601503
],
[
-5.172858,
2.229513,
0.087535
],
[
5.945049,
2.360022,
-2.63057
],
[
1.298417,
1.555622,
-1.631556
],
[
-1.925752,
-3.18946,
-2.602776
],
[
-1.29634,
0.152953,
-1.289033
],
[
0.20731,
3.451895,
-1.450506
],
[
-3.37822,
-0.483135,
-1.321482
],
[
1.552664,
3.708057,
2.263306
],
[
2.292274,
-0.010262,
0.903454
],
[
-1.735463,
-1.049323,
0.580533
],
[
2.19735,
0.329562,
1.358543
],
[
-5.12416,
0.346083,
1.950864
],
[
-1.696504,
1.374048,
0.713328
],
[
-3.69811,
3.27384,
0.294189
],
[
0.470679,
-0.95748,
-0.412207
],
[
-0.406383,
0.725728,
1.3609
],
[
0.320854,
-2.268373,
1.188486
],
[
0.272412,
-0.911479,
0.994802
],
[
1.174498,
-1.422919,
0.855759
],
[
-1.325161,
-0.137442,
-1.355917
],
[
2.49069,
-0.461962,
-1.195162
],
[
0.232461,
-1.937428,
1.694149
],
[
1.814092,
-1.181356,
-0.056196
],
[
0.687436,
-2.473798,
0.659667
],
[
-0.289068,
-0.530444,
0.95806
],
[
1.683553,
1.266981,
-1.502359
],
[
-0.926599,
-2.507032,
0.938862
],
[
0.449015,
-1.137633,
0.724829
],
[
-2.896304,
-1.267816,
-0.729561
],
[
0.692194,
0.883049,
-2.202248
],
[
-0.228928,
0.57502,
0.142541
],
[
0.815615,
-1.395004,
0.910366
],
[
-1.108478,
-0.441977,
-1.723016
],
[
1.07182,
0.365973,
-0.647663
],
[
2.292364,
-0.382538,
0.552441
],
[
3.134529,
3.096344,
-0.523585
],
[
-0.8326,
0.487524,
0.023919
],
[
-2.191596,
2.357443,
-0.416921
],
[
0.159001,
0.001331,
-0.23381
],
[
0.090645,
-1.329473,
-3.542659
],
[
-0.762019,
0.605108,
0.016629
],
[
3.559668,
0.686838,
0.718956
],
[
0.281625,
1.730786,
0.36477
],
[
0.692093,
0.623574,
-0.53742
],
[
0.327336,
0.779813,
-0.250338
],
[
0.190628,
0.249994,
0.412758
],
[
-1.897424,
-1.968886,
1.781268
],
[
-0.912048,
-0.181456,
1.327294
]
] |
[] | null | null | null | null | null | null | 6.916156
| 2.746768
| null |
CO_4336634621161582335269825
|
4336634621161582335269825340732132573436541949286052164783576211525973836881208744126105849308710755761163992169829044230385347383541532847371027280397278
|
6230995873136207045891892375978214667378979760741261742296778785369950268418487830421194967954070184328674945007551445946368432840840169442275765254562725
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.99642,
2.69033,
9.25824
],
[
0.89317,
7.61604,
0.47503
],
[
4.04369,
3.75526,
2.66263
],
[
4.98623,
5.34176,
-0.06627
],
[
0.04611,
9.20375,
8.20658
],
[
-0.29353,
8.88301,
5.40019
],
[
8.87225,
4.86932,
8.76926
],
[
0.90776,
3.96777,
2.86117
],
[
2.57817,
8.06939,
5.47905
],
[
8.38453,
3.0391,
6.51244
],
[
2.74656,
9.55911,
0.28423
],
[
7.48865,
0.73172,
1.24119
],
[
0.58512,
1.58236,
1.2274
],
[
6.7666,
7.52477,
-0.48336
],
[
0.36287,
6.96357,
3.42244
],
[
5.56026,
3.71765,
5.51813
],
[
0.36598,
1.91778,
5.02661
],
[
3.53017,
1.05905,
5.24551
],
[
4.5177,
6.15847,
7.36437
],
[
4.84542,
0.84939,
2.35244
],
[
3.2943,
6.82735,
6.3223
],
[
-0.07035,
2.78624,
6.32305
],
[
-0.05676,
7.67215,
1.90455
],
[
6.60069,
0.86426,
2.50535
],
[
7.68751,
5.99926,
8.84691
],
[
5.6264,
3.46274,
9.25411
],
[
4.20255,
0.69233,
3.82618
],
[
5.21841,
3.8382,
3.80265
],
[
3.46256,
-0.29295,
6.03387
],
[
4.21781,
4.84483,
1.29396
],
[
-0.02798,
3.06468,
3.85975
],
[
9.42045,
7.38792,
4.31852
],
[
9.53651,
7.994,
9.02075
],
[
7.05188,
1.8361,
0.04581
],
[
2.4893,
4.2073,
3.22786
],
[
0.70757,
3.30611,
1.36584
],
[
0.27918,
5.45658,
2.90372
],
[
9.09538,
0.94433,
1.72908
],
[
2.43058,
8.05924,
0.66204
],
[
1.94376,
0.88886,
1.66352
],
[
7.54348,
8.93575,
0.13014
],
[
3.67627,
5.34506,
8.65847
],
[
5.25367,
4.96987,
6.46253
],
[
9.15263,
-0.39639,
6.99514
],
[
4.35352,
9.55021,
0.75485
],
[
0.57393,
6.05439,
-0.01263
],
[
3.99182,
2.28897,
1.9096
],
[
8.5088,
4.13775,
-0.08063
],
[
4.57908,
2.27202,
5.83537
],
[
1.16871,
8.23717,
6.2739
],
[
9.57771,
0.36099,
4.63228
],
[
8.92771,
4.43299,
7.30601
],
[
1.8755,
9.1146,
8.61208
],
[
1.84214,
1.33057,
4.9251
],
[
-0.21177,
0.75885,
9.57616
],
[
7.11467,
3.26939,
5.50113
],
[
1.9111,
7.36018,
4.05864
],
[
5.52176,
7.23885,
8.00124
],
[
5.91145,
6.64354,
0.44897
],
[
7.65677,
2.21263,
7.69003
]
] |
[
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_8519"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3184692043255069704792071
|
3184692043255069704792071993390491919436545839440648933956931673767317204391624793003837484015496086553424166470228836240903004944477966117397529092626881
| 2025-04-16T17:29:43
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.06051
|
[
[
0.614503,
3.302965,
-3.483871
],
[
0.870821,
0.023435,
0.70791
],
[
-2.105229,
1.657049,
3.615171
],
[
0.15532,
-2.475947,
0.908535
],
[
-2.889648,
3.329222,
-3.428472
],
[
1.086319,
-1.44951,
5.035282
],
[
3.578475,
-0.286625,
-0.695648
],
[
0.215989,
-1.039607,
1.016368
],
[
0.635894,
-2.742414,
-0.560169
],
[
-3.614349,
0.595511,
2.140659
],
[
-1.317317,
-0.077341,
2.138815
],
[
2.645766,
-1.01354,
1.825831
],
[
4.076685,
0.490651,
-0.991169
],
[
3.351737,
3.152358,
0.605538
],
[
3.071996,
3.67765,
0.415586
],
[
2.388392,
3.071804,
4.009152
],
[
2.104084,
-0.508115,
1.449881
],
[
-0.340484,
-0.747958,
-1.335691
],
[
-2.996046,
3.664858,
-5.269367
],
[
2.915178,
-2.581815,
1.330079
],
[
0.581153,
0.020062,
1.990761
],
[
2.87106,
-1.221448,
-2.090774
],
[
-0.441189,
-0.773055,
2.478992
],
[
-2.065466,
0.566418,
0.008842
],
[
-3.139434,
3.726617,
-0.781204
],
[
0.727948,
-0.244985,
2.280873
],
[
-1.174944,
1.368199,
1.213593
],
[
-1.477822,
-1.41719,
-3.584417
],
[
-0.258402,
0.61772,
0.625795
],
[
-0.230965,
2.682791,
-4.739465
],
[
-1.58039,
-1.420625,
0.807066
],
[
0.357311,
-1.388799,
-2.451787
],
[
-0.827868,
-0.975584,
-0.219943
],
[
-1.162362,
-0.924329,
0.605477
],
[
1.37309,
2.062061,
-1.4591
],
[
-0.254595,
-0.556289,
-0.810983
],
[
-0.846498,
1.174524,
0.01112
],
[
-4.6553,
-1.746409,
0.985953
],
[
-0.228325,
-0.322093,
-0.49531
],
[
1.149276,
-0.199337,
-2.030591
],
[
-0.097868,
-1.647283,
0.012899
],
[
-2.027165,
-0.614635,
2.465247
],
[
1.106604,
-3.728904,
-1.92467
],
[
1.137855,
-1.357548,
-1.329721
],
[
1.332643,
1.481806,
0.67235
],
[
-0.83,
-1.30736,
-1.23928
],
[
1.476726,
-0.934052,
-1.151882
],
[
-1.469001,
-3.357807,
-0.751079
],
[
-0.52615,
-1.965719,
0.336932
],
[
-0.175498,
0.409612,
0.755456
],
[
-0.29822,
2.53797,
-3.077247
],
[
0.306841,
1.869928,
1.490714
],
[
-0.232476,
-1.132772,
1.105083
],
[
-1.518049,
-0.364328,
-0.291642
],
[
0.423243,
-0.590701,
-0.64826
],
[
0.146489,
0.343318,
-1.893884
],
[
-1.741358,
-0.758899,
-0.455378
],
[
-0.121228,
0.299073,
-0.759048
],
[
0.120684,
0.563821,
2.36952
],
[
-0.233626,
-0.821481,
2.530727
]
] |
[] | null | null | null | null | null | null | 7.08334
| 2.891967
| null |
CO_7150445261964910595289578
|
7150445261964910595289578452225543191240981342827309167464319885013451671068679995945580241526015028262067281196770887653765487119758036535701938871538976
|
10317934925911513744165385919710792674313550411575366713020135887936203477556696077296167938623806722013951269387456682851809591425564332104834170239347128
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.34837,
3.14138,
-0.38432
],
[
0.84223,
7.51402,
0.89793
],
[
4.54364,
3.84675,
2.97714
],
[
5.11927,
5.16518,
0.06698
],
[
0.1971,
-0.47681,
9.3955
],
[
-0.10856,
8.86684,
5.89064
],
[
9.22956,
5.27268,
-0.51158
],
[
1.3925,
3.90238,
3.26442
],
[
2.79603,
8.1898,
5.81041
],
[
8.39479,
3.07018,
6.90145
],
[
2.5497,
-0.03964,
1.01705
],
[
7.40064,
0.61678,
1.3345
],
[
0.17722,
1.74842,
1.72297
],
[
6.99128,
7.36012,
-0.39623
],
[
0.54016,
6.91833,
3.87945
],
[
5.56026,
3.71765,
5.51813
],
[
0.59488,
1.89296,
5.50261
],
[
3.74917,
1.05556,
5.40474
],
[
4.6941,
5.98268,
7.64966
],
[
4.75954,
0.83193,
2.53299
],
[
3.60967,
6.92335,
6.51122
],
[
9.62548,
2.34919,
6.34959
],
[
0.19797,
7.64465,
2.38151
],
[
6.41805,
0.34179,
2.56826
],
[
8.47237,
6.61349,
-0.33567
],
[
5.53707,
3.44082,
9.09441
],
[
4.13624,
0.25873,
3.90554
],
[
5.46907,
4.61518,
4.19937
],
[
3.93797,
-0.33907,
6.2464
],
[
4.71057,
4.55477,
1.6184
],
[
0.63218,
3.07761,
4.42578
],
[
9.48614,
7.40343,
4.78758
],
[
0.20002,
8.65102,
-0.07146
],
[
7.02908,
1.87674,
0.43841
],
[
2.9443,
3.51429,
3.56588
],
[
0.72831,
3.31645,
1.92354
],
[
0.97019,
5.39133,
3.63338
],
[
8.91921,
1.21324,
2.09916
],
[
2.3847,
8.13251,
0.91438
],
[
1.4968,
0.77776,
2.2004
],
[
7.34586,
9.00297,
-0.04175
],
[
3.85018,
5.21998,
8.7399
],
[
5.2198,
5.0074,
6.58083
],
[
9.21669,
9.23505,
7.08012
],
[
4.11824,
0.19221,
1.17958
],
[
0.72878,
5.95198,
0.4847
],
[
4.91543,
2.37073,
2.76292
],
[
8.37144,
4.30999,
0.44316
],
[
4.69189,
2.40866,
5.57205
],
[
1.39301,
8.55457,
6.52277
],
[
0.04337,
0.33815,
5.52396
],
[
9.0428,
4.21619,
7.84206
],
[
1.80213,
-0.06781,
9.398
],
[
2.2834,
1.69581,
5.77638
],
[
9.89905,
1.40302,
-0.21636
],
[
7.12616,
3.43045,
5.96774
],
[
2.14912,
7.6453,
4.34613
],
[
5.8826,
6.96552,
8.1128
],
[
6.03735,
6.40948,
0.43044
],
[
7.51763,
2.22961,
7.99709
]
] |
[
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_2757"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3184859033724795488444007
|
3184859033724795488444007807912916738158238078040731345055228210124324255919465132515128571738462131185898913300532625452747783986278294973805773420002286
| 2025-04-16T16:07:44
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.410718
|
[
[
-1.989381,
2.086822,
-1.080768
],
[
4.395739,
2.433279,
0.122773
],
[
-2.912905,
-0.024709,
-4.401298
],
[
-2.505572,
1.95529,
0.294105
],
[
3.781897,
0.324303,
3.017686
],
[
0.149861,
-0.598388,
2.587322
],
[
-1.73753,
-1.805891,
2.379454
],
[
2.297226,
3.349638,
-2.540467
],
[
-2.712046,
4.194904,
0.806685
],
[
3.993484,
-0.37782,
-0.632917
],
[
2.064969,
0.7469,
2.0027
],
[
0.176667,
-0.789265,
2.593142
],
[
1.979378,
-2.5037,
-0.513961
],
[
-2.8551,
-1.17489,
0.640462
],
[
-0.529373,
-2.775613,
-3.070294
],
[
1.684684,
-4.607394,
-4.127139
],
[
0.555951,
3.012224,
-0.094481
],
[
-0.847075,
3.390202,
-2.572143
],
[
-1.106289,
-2.549059,
2.747792
],
[
-3.089353,
-2.232723,
-0.80707
],
[
1.259799,
-0.950774,
0.424136
],
[
-1.789128,
0.279868,
0.547302
],
[
0.027783,
-0.520314,
1.958596
],
[
3.54977,
-0.357762,
-2.742393
],
[
1.827411,
-0.435577,
-1.477519
],
[
0.474754,
-0.995003,
-0.474195
],
[
-1.401865,
-0.200324,
2.756858
],
[
3.052119,
0.116645,
3.62633
],
[
0.210182,
-3.89992,
-0.880859
],
[
-0.877585,
-0.693013,
1.75267
],
[
-1.341462,
-2.32245,
3.408259
],
[
-1.662968,
1.50895,
0.851808
],
[
-1.451484,
2.308306,
-1.773008
],
[
1.738232,
-1.665843,
-0.114172
],
[
0.586833,
0.582986,
-0.813178
],
[
-0.322052,
2.832408,
-0.80708
],
[
0.498265,
1.401681,
1.32966
],
[
-2.289549,
0.031684,
-1.708534
],
[
-2.042482,
-2.755806,
0.146122
],
[
-1.783539,
0.130034,
0.077423
],
[
0.992083,
2.415253,
0.235899
],
[
3.621559,
0.497697,
-0.238998
],
[
-0.615679,
4.047142,
2.545052
],
[
-0.299362,
-0.377946,
-1.69355
],
[
0.098858,
2.544715,
0.417454
],
[
0.13452,
0.520993,
0.170187
],
[
-1.970524,
-1.336446,
2.81361
],
[
1.633427,
-0.072801,
0.383601
],
[
2.79918,
3.781652,
-0.113498
],
[
-0.437761,
-1.127361,
-1.647312
],
[
-0.260212,
1.115685,
1.305555
],
[
1.560781,
-0.641413,
-0.492256
],
[
-3.081841,
0.391976,
-2.975625
],
[
1.424593,
-3.532489,
-1.255803
],
[
1.009802,
-4.15799,
0.764662
],
[
-6.06812,
-1.199978,
-2.565613
],
[
2.395352,
0.717687,
0.142686
],
[
0.993253,
-0.242036,
1.129841
],
[
-0.992656,
0.087916,
-2.423936
],
[
-1.974157,
0.088826,
0.037515
]
] |
[] | null | null | null | null | null | null | 6.696596
| 3.218075
| null |
CO_1235309400324558484905421
|
12353094003245584849054212725994741533339820282284459104457794810288875141035627934967290351407804433288787469819902010694623604200525172007734590216197733
|
4478090624289592155168671579610095333572923419970174922943629191729612249602592476508245489087077800885684354217780704732142237001245987527579646156462666
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.4317,
3.0951,
9.31636
],
[
1.02147,
7.72079,
-0.00824
],
[
4.54794,
4.22963,
2.46238
],
[
5.53956,
5.68482,
-0.13336
],
[
0.27256,
-0.03578,
8.49036
],
[
0.41001,
8.99788,
5.03273
],
[
8.90019,
5.54246,
8.4663
],
[
1.23176,
3.90272,
2.82743
],
[
3.0799,
7.97844,
4.94567
],
[
8.34751,
3.40135,
6.62105
],
[
2.90873,
0.12635,
0.40102
],
[
7.6098,
1.01678,
1.09671
],
[
0.42514,
1.71332,
1.04045
],
[
6.68903,
7.43905,
9.05568
],
[
0.87887,
7.06681,
3.00988
],
[
5.56026,
3.71765,
5.51813
],
[
0.72164,
2.04066,
5.1506
],
[
3.7476,
1.33458,
5.06726
],
[
4.62059,
6.26543,
7.10521
],
[
5.12394,
1.5898,
2.03176
],
[
3.75173,
6.99109,
5.94906
],
[
-0.21531,
2.69102,
6.35364
],
[
0.52387,
7.78474,
1.52123
],
[
6.5478,
1.05494,
2.53898
],
[
8.16394,
6.90257,
8.98029
],
[
5.94978,
3.92254,
9.10721
],
[
4.19257,
1.53951,
3.36328
],
[
4.96329,
4.1461,
3.955
],
[
3.80777,
-0.1832,
5.45059
],
[
4.81677,
5.46578,
1.32263
],
[
0.49227,
3.18332,
3.95939
],
[
-0.01953,
7.61985,
4.21779
],
[
0.10846,
8.36563,
8.93364
],
[
7.35441,
2.5108,
0.4307
],
[
2.87145,
3.96814,
2.78538
],
[
0.65979,
3.13049,
1.56365
],
[
0.64385,
5.44988,
2.60933
],
[
9.253,
0.90186,
1.5841
],
[
2.65428,
8.32418,
0.06926
],
[
1.89737,
0.97439,
1.38764
],
[
7.01912,
9.47668,
-0.3107
],
[
3.82335,
5.6699,
8.5588
],
[
4.9342,
4.72775,
6.44738
],
[
9.68751,
-0.30975,
6.65003
],
[
4.46852,
0.31826,
1.01082
],
[
0.48014,
5.75851,
9.09524
],
[
5.25526,
3.1242,
1.36145
],
[
8.6772,
4.98288,
-0.33264
],
[
4.88216,
2.07721,
5.90837
],
[
1.79097,
8.635,
5.85838
],
[
0.52384,
0.47778,
4.51844
],
[
8.34994,
5.03879,
7.06281
],
[
2.25933,
0.15601,
8.87054
],
[
2.30046,
2.38429,
5.57901
],
[
-0.23785,
1.43598,
9.28062
],
[
7.37175,
3.7228,
5.45604
],
[
2.35863,
7.25753,
3.65164
],
[
5.82032,
7.28782,
7.56556
],
[
6.50588,
6.97835,
0.3667
],
[
8.0316,
2.49745,
7.90181
]
] |
[
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_4407"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3189914704959133834726590
|
3189914704959133834726590008816033471109560315144680124358097086323803812454530143767054662791975689990100578289312368356192177574635364955811883871966211
| 2025-04-16T21:21:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.538062
|
[
[
-1.944004,
-4.012455,
-0.45403
],
[
-1.385816,
0.425087,
0.664979
],
[
-1.962883,
-0.946003,
-5.509837
],
[
-0.85747,
3.409964,
2.597998
],
[
0.487728,
-0.370073,
1.187541
],
[
-0.722415,
-1.689586,
2.591591
],
[
2.200509,
2.973855,
1.141489
],
[
-0.014997,
1.984178,
-2.916122
],
[
0.961873,
2.878649,
-0.320081
],
[
0.705635,
-1.725546,
0.596245
],
[
1.232092,
-1.332189,
0.391344
],
[
0.470787,
0.018695,
0.794321
],
[
0.049035,
2.606345,
4.535646
],
[
2.140752,
-1.078694,
0.999752
],
[
-3.093072,
-2.359289,
-5.484832
],
[
-2.107556,
1.052563,
-0.438822
],
[
0.824317,
6.76824,
-0.296531
],
[
0.387049,
-1.281465,
3.09621
],
[
-1.096592,
2.337581,
3.148337
],
[
-2.066405,
1.23713,
-0.366705
],
[
-1.191239,
0.774894,
0.088868
],
[
1.597861,
-0.733138,
-2.366501
],
[
0.689651,
0.128478,
-1.232811
],
[
1.193522,
-0.638954,
-1.838189
],
[
-0.87018,
2.815632,
-0.215901
],
[
1.015721,
-1.452217,
-1.294774
],
[
-0.567747,
-0.242208,
-1.374568
],
[
2.285199,
-0.328211,
3.565107
],
[
-1.768168,
-0.730903,
-0.431485
],
[
-1.015739,
-0.407041,
0.849142
],
[
-1.01317,
-2.643674,
2.371703
],
[
0.525698,
-0.78566,
-0.014336
],
[
1.522737,
-1.283248,
-0.568787
],
[
0.19834,
0.067287,
1.066684
],
[
1.349019,
0.253488,
0.71305
],
[
-1.099723,
-1.684362,
2.741856
],
[
0.932809,
-1.892982,
-0.134339
],
[
-1.4842,
1.290306,
-2.850626
],
[
-0.36412,
0.11827,
-0.787015
],
[
-0.223916,
0.918972,
1.752039
],
[
0.251095,
1.40335,
-1.736469
],
[
0.719465,
-0.669769,
-1.180454
],
[
2.802976,
-4.361068,
-2.422325
],
[
-0.024261,
0.119672,
0.354962
],
[
1.095308,
-0.086673,
-0.168554
],
[
-0.381793,
1.045356,
0.401404
],
[
0.625978,
-1.099787,
2.518601
],
[
2.045378,
0.821931,
1.465015
],
[
-0.520366,
-0.389239,
0.791131
],
[
-0.696165,
0.640306,
-1.195714
],
[
0.372728,
0.886482,
-1.201756
],
[
-0.328631,
-1.823651,
-1.362253
],
[
-2.234222,
-1.093542,
0.806965
],
[
0.140165,
-0.478142,
-1.205927
],
[
-0.703332,
0.01419,
-2.607845
],
[
0.823707,
-0.28106,
1.378982
],
[
1.399714,
0.543422,
0.094305
],
[
0.705865,
1.44323,
-0.8295
],
[
-1.643733,
-2.092878,
2.003938
],
[
-0.386036,
1.041159,
-1.94223
]
] |
[] | null | null | null | null | null | null | 6.824698
| 2.573361
| null |
CO_4409505510905226496155791
|
4409505510905226496155791073266958959048979738385301746171243022989287825868557918942538572056617842355548448374396396495763266837036298938238939467309504
|
10756745922504841710643704274964844854889758397838857144527159485569619015106732463945694948971771625853946947617092686680736281447323890190580484507583572
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.06122,
2.84277,
-0.09207
],
[
0.7478,
7.04055,
1.31303
],
[
4.01148,
3.788,
2.99716
],
[
4.78127,
4.73849,
0.15552
],
[
0.02345,
8.84581,
9.12559
],
[
0.17092,
8.43094,
6.31053
],
[
8.82777,
5.03096,
-0.36568
],
[
0.90914,
3.44842,
3.768
],
[
3.00979,
7.9139,
5.99864
],
[
7.98042,
2.98868,
7.13477
],
[
2.49843,
9.25278,
0.76412
],
[
7.38408,
0.24481,
1.94886
],
[
0.18014,
1.17414,
1.85512
],
[
6.60526,
7.22244,
-0.04278
],
[
0.85365,
6.59158,
4.55682
],
[
5.56026,
3.71765,
5.51813
],
[
0.27384,
1.24079,
6.06169
],
[
3.50438,
1.12778,
5.61242
],
[
4.46514,
5.70899,
7.66215
],
[
4.74719,
0.90232,
2.76664
],
[
3.736,
6.69592,
6.65659
],
[
9.26154,
1.97912,
6.86714
],
[
0.35225,
7.04083,
2.96366
],
[
6.29706,
0.71154,
3.21822
],
[
8.04769,
6.398,
-0.21279
],
[
5.50326,
3.35343,
-0.04674
],
[
3.82732,
0.75312,
4.12064
],
[
5.12128,
4.32023,
3.96052
],
[
4.00194,
-0.38728,
6.36908
],
[
4.00421,
4.75004,
1.60194
],
[
0.30534,
2.3448,
4.70495
],
[
9.69257,
7.03741,
5.18207
],
[
9.90545,
8.26743,
0.06064
],
[
7.11039,
1.31451,
0.65061
],
[
2.51853,
3.57197,
3.62216
],
[
0.55931,
2.90065,
2.07569
],
[
0.48771,
4.98653,
4.39396
],
[
9.00812,
0.36393,
2.58832
],
[
2.29806,
7.6356,
1.19445
],
[
1.5435,
0.35535,
2.15084
],
[
6.8491,
8.38976,
1.14875
],
[
3.55518,
4.86934,
8.79489
],
[
5.23908,
4.99821,
6.54237
],
[
9.34545,
8.48448,
7.33183
],
[
4.01101,
9.60865,
1.19277
],
[
0.364,
5.52709,
0.60036
],
[
4.38786,
2.4015,
2.09594
],
[
7.96223,
3.96825,
0.4871
],
[
4.53101,
2.45562,
5.80249
],
[
1.69017,
8.25983,
6.88887
],
[
9.67174,
-0.27794,
5.52228
],
[
8.5152,
4.34529,
7.93095
],
[
1.7709,
9.11289,
9.1197
],
[
1.95668,
1.34292,
6.37733
],
[
9.85152,
0.94728,
-0.03029
],
[
7.11166,
3.29987,
5.70979
],
[
2.29943,
7.23178,
4.66473
],
[
5.36233,
6.80646,
8.50643
],
[
5.85517,
5.94076,
0.46966
],
[
7.22459,
2.02254,
8.32007
]
] |
[
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_5879"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3191792877589385628721846
|
3191792877589385628721846109515989665173168947083679872136956727283661705694250073189778736904282941856834178816916522506299422018124063200567103520130187
| 2025-04-16T18:23:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.964104
|
[
[
-2.811558,
1.441953,
-0.762525
],
[
1.995957,
-0.196047,
0.290927
],
[
-1.901167,
0.696508,
-1.642246
],
[
4.338537,
-1.016965,
0.552391
],
[
-3.185458,
0.834473,
-2.912444
],
[
-3.428117,
2.224696,
1.963102
],
[
-1.99561,
3.236376,
-2.898103
],
[
-2.766916,
4.218509,
-1.965738
],
[
-1.195829,
1.913771,
-1.530176
],
[
2.116661,
4.26343,
0.149406
],
[
3.049719,
-2.433624,
1.978409
],
[
-0.924571,
-0.445593,
0.314747
],
[
-0.763339,
-4.283494,
1.928705
],
[
-1.158864,
0.076287,
-0.320687
],
[
1.044806,
-1.069493,
-0.446179
],
[
-1.031466,
-0.013931,
4.593519
],
[
3.969318,
3.320534,
0.189358
],
[
-2.685338,
-1.377803,
4.300427
],
[
0.324306,
0.037102,
-3.554816
],
[
1.692105,
-0.088795,
-5.283466
],
[
1.106319,
-0.730569,
1.706054
],
[
-0.974037,
-2.392255,
0.257979
],
[
0.528397,
-0.99131,
1.526887
],
[
-0.801992,
1.025837,
1.275414
],
[
2.339784,
-2.832736,
-1.518294
],
[
0.218595,
0.670948,
0.872594
],
[
-1.257892,
-0.404175,
-0.674051
],
[
-0.570182,
0.78127,
-1.590969
],
[
-1.331005,
-0.114389,
-0.64411
],
[
-1.047961,
-0.078143,
2.201897
],
[
-0.450388,
-1.795632,
1.672594
],
[
-1.795444,
-1.427147,
-0.703325
],
[
-0.484293,
0.881616,
-0.432946
],
[
1.581494,
0.154994,
0.637034
],
[
5.006317,
-0.544707,
-0.624716
],
[
0.00295,
2.833285,
0.237745
],
[
1.761992,
1.203157,
0.870512
],
[
2.016457,
2.051489,
-2.956383
],
[
-2.10741,
0.752966,
0.281625
],
[
-0.709443,
-0.719811,
0.122625
],
[
-0.068603,
-0.107329,
-0.842797
],
[
-2.495849,
-0.346564,
1.689018
],
[
0.878687,
-0.187855,
-1.498825
],
[
2.312026,
0.413537,
-0.610446
],
[
-1.717373,
0.601567,
-0.687602
],
[
-0.870254,
0.356542,
0.528777
],
[
0.522068,
-0.706939,
1.333197
],
[
0.08068,
-2.375256,
1.217463
],
[
-1.078615,
0.047748,
-0.222764
],
[
4.335482,
-0.995274,
-0.01367
],
[
-1.561446,
-3.203696,
-0.062883
],
[
-0.05634,
-0.3026,
3.249675
],
[
0.236068,
0.765938,
-0.581425
],
[
-0.304605,
0.158852,
-0.193014
],
[
-0.302483,
-1.556899,
-1.116184
],
[
1.94925,
-0.7216,
-1.304597
],
[
-0.882337,
0.901421,
-0.330798
],
[
0.99405,
-0.257173,
1.645547
],
[
-0.38725,
-1.577073,
-0.955109
],
[
0.684636,
-0.548636,
1.304468
]
] |
[] | null | null | null | null | null | null | 5.548524
| 2.709825
| null |
CO_1296799731697141635669834
|
12967997316971416356698340903621982867054473366120406395144448198408606793376389221366859507602584455623725259812285059099550098300827394867649328416563353
|
8512979930916610029303398457849794549471039648620832516799311308382751566779382846203104404315642343373313307090226721572641717499496235192804971164029103
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.13182,
2.98797,
-0.24911
],
[
0.74731,
7.20219,
0.94502
],
[
3.90671,
3.81482,
2.89634
],
[
4.70745,
5.34177,
0.24468
],
[
0.06355,
9.04175,
9.11615
],
[
0.04776,
8.73236,
6.13765
],
[
8.9819,
5.21499,
-0.4271
],
[
0.96182,
3.63712,
3.74978
],
[
2.84445,
7.99433,
5.96407
],
[
7.94075,
2.90929,
7.1032
],
[
2.39805,
9.40852,
0.87889
],
[
7.25934,
0.60012,
1.77671
],
[
0.07474,
1.46113,
1.95465
],
[
6.68574,
7.47972,
-0.02065
],
[
0.58854,
6.76782,
3.95222
],
[
5.56026,
3.71765,
5.51813
],
[
0.51172,
1.84699,
6.23748
],
[
3.82916,
1.20676,
5.94336
],
[
4.59036,
6.03771,
7.6602
],
[
4.50984,
0.9501,
3.04501
],
[
3.48729,
6.81255,
6.73586
],
[
9.60986,
2.72445,
6.85912
],
[
0.23714,
7.46488,
2.46127
],
[
6.13496,
0.71829,
2.94413
],
[
7.98914,
6.58439,
0.19826
],
[
5.79191,
3.99564,
-0.24552
],
[
3.83729,
0.97954,
4.41539
],
[
5.1016,
3.88202,
4.01689
],
[
3.94222,
9.34479,
5.96987
],
[
3.95773,
4.70155,
1.47574
],
[
0.47619,
2.85809,
4.96427
],
[
-0.23998,
7.66476,
5.02921
],
[
-0.01979,
8.29339,
0.04365
],
[
6.74647,
1.63489,
0.56907
],
[
2.38813,
4.24904,
3.58861
],
[
0.5471,
2.84334,
2.41102
],
[
0.04668,
5.13508,
3.72768
],
[
8.70497,
0.70444,
2.57558
],
[
2.37712,
7.67064,
0.88928
],
[
1.46876,
0.56887,
2.3056
],
[
7.04794,
8.88598,
0.66463
],
[
3.838,
5.10129,
8.67274
],
[
5.09133,
4.89174,
6.58976
],
[
9.15833,
8.75231,
7.28134
],
[
3.93732,
9.50487,
1.53721
],
[
0.54117,
5.69249,
0.2782
],
[
3.96881,
2.33389,
2.22076
],
[
8.35144,
3.95723,
0.28621
],
[
5.00212,
2.28229,
6.21016
],
[
1.46293,
8.59398,
6.73376
],
[
-0.02024,
0.4416,
5.91699
],
[
8.27728,
4.46396,
7.78638
],
[
1.68099,
9.15709,
9.23404
],
[
2.25316,
1.67746,
6.45372
],
[
9.91031,
1.2388,
-0.0048
],
[
7.09718,
3.46553,
5.82778
],
[
2.19879,
7.08009,
4.60694
],
[
5.67286,
7.06744,
8.28142
],
[
5.45252,
6.76713,
0.83427
],
[
6.99587,
2.02288,
8.04954
]
] |
[
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_1154"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3191395473552753726424383
|
3191395473552753726424383957629151465094252316653917778842212662910059010144368112789840677519465494708651094362715284363442802153455145064135461082440876
| 2025-04-16T18:16:44
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.189721
|
[
[
0.275001,
-0.075062,
2.525717
],
[
1.440494,
0.625714,
2.449831
],
[
1.502402,
1.953362,
2.048495
],
[
0.256907,
0.209255,
-0.587945
],
[
-3.862442,
0.139549,
1.524825
],
[
3.344854,
-0.356687,
2.861603
],
[
0.185707,
-0.429474,
0.838578
],
[
-3.55159,
-3.512673,
1.52564
],
[
-4.59781,
-3.607299,
1.253261
],
[
-2.516143,
-2.330347,
-4.905821
],
[
2.247131,
-3.684122,
3.536204
],
[
0.295409,
1.179376,
-0.154551
],
[
-3.568604,
3.275434,
0.38832
],
[
-1.855238,
-1.002629,
1.46963
],
[
0.910253,
2.476423,
-1.200532
],
[
1.75039,
-2.597362,
-0.209634
],
[
1.803775,
2.591024,
-2.31239
],
[
1.714996,
1.833181,
1.423582
],
[
-0.529185,
-0.311256,
0.281826
],
[
0.044217,
2.513369,
-3.793443
],
[
-0.516682,
1.486738,
-0.811933
],
[
-0.879647,
1.234499,
2.358786
],
[
-1.057209,
1.307246,
-1.284297
],
[
-0.924611,
0.034592,
-0.635562
],
[
2.880584,
-0.473785,
-1.130304
],
[
-0.559654,
0.01998,
0.834557
],
[
-1.835834,
0.574204,
3.127332
],
[
-0.640714,
-0.247087,
-2.822238
],
[
1.719509,
2.12162,
-0.520701
],
[
-0.381279,
-0.418654,
0.609665
],
[
-0.119016,
-0.078636,
-0.985134
],
[
-2.991913,
-0.709332,
1.352275
],
[
-1.543083,
1.336617,
-2.777957
],
[
0.528539,
-1.083608,
-2.443848
],
[
4.83688,
-0.18044,
-1.844816
],
[
0.798844,
-2.351361,
-0.89432
],
[
-1.363962,
-2.335095,
0.863904
],
[
1.447683,
0.386055,
-0.388613
],
[
-0.516112,
2.263686,
-2.378013
],
[
2.925101,
-0.761198,
1.454653
],
[
-0.497066,
2.169028,
-0.526934
],
[
0.66802,
1.106195,
2.028288
],
[
1.532928,
-1.294359,
-0.993654
],
[
-0.212553,
-0.738087,
-0.367294
],
[
0.419727,
2.469112,
0.235144
],
[
-1.474423,
-1.769367,
-2.09661
],
[
-0.378816,
-2.261541,
0.11421
],
[
0.266621,
-1.069144,
1.303831
],
[
-0.577457,
0.467436,
-0.456848
],
[
1.086412,
-2.069481,
0.098833
],
[
-1.513541,
0.030614,
-1.744112
],
[
1.043328,
2.365563,
0.298988
],
[
3.036246,
0.458519,
-2.177265
],
[
-0.078678,
0.523593,
-0.907382
],
[
1.61318,
-2.581822,
1.117023
],
[
-0.196637,
0.388006,
1.438917
],
[
2.118364,
1.255987,
1.908104
],
[
-1.034121,
0.657788,
-0.003805
],
[
-0.921907,
-0.680999,
-0.913415
],
[
-2.002736,
-0.412008,
0.977571
]
] |
[] | null | null | null | null | null | null | 5.985697
| 2.717778
| null |
CO_1246209482771201170467956
|
12462094827712011704679564053666697690567199359387446327750046516981697645494509330049496860181214123051398473485136066921743502318105476713916679523249997
|
5801180211151793007225447723499240997125057321803195326310192580632500156676588870122496146324850916758773036923551400168984515805296386854122272291011839
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.0889,
2.83699,
9.31158
],
[
1.11985,
7.63367,
0.71595
],
[
4.2552,
3.81173,
2.63956
],
[
5.21526,
5.37471,
-0.03585
],
[
0.45037,
-0.20379,
8.99808
],
[
0.12772,
9.0293,
5.4962
],
[
8.94269,
5.25534,
9.1186
],
[
1.1791,
4.037,
3.2508
],
[
3.16465,
8.1082,
5.41643
],
[
8.62415,
3.34624,
7.01493
],
[
2.71663,
0.02826,
0.86177
],
[
7.51381,
0.72439,
1.30801
],
[
0.35562,
1.74371,
1.3877
],
[
7.00941,
7.64229,
-0.67083
],
[
1.00632,
6.94031,
3.66329
],
[
5.56026,
3.71765,
5.51813
],
[
0.88856,
1.92589,
5.7347
],
[
3.87262,
0.87257,
5.27326
],
[
4.59369,
5.97987,
7.3615
],
[
5.04148,
0.66693,
2.59556
],
[
3.62673,
6.96754,
6.55108
],
[
-0.09632,
2.61143,
6.76626
],
[
0.60581,
7.45435,
2.22674
],
[
6.66985,
0.47688,
2.7167
],
[
8.46419,
7.1193,
-0.39971
],
[
5.70214,
3.64087,
9.01462
],
[
4.08343,
0.19727,
3.72801
],
[
5.1414,
4.29853,
4.07384
],
[
4.22733,
9.23463,
5.52692
],
[
4.54927,
4.77011,
1.31319
],
[
0.93455,
3.09567,
4.60909
],
[
0.00811,
7.8237,
4.51756
],
[
0.60929,
8.93669,
-0.09112
],
[
7.19374,
2.34416,
0.77372
],
[
2.70511,
4.02934,
3.16116
],
[
0.29402,
3.38465,
2.02279
],
[
0.62675,
5.46519,
3.57728
],
[
9.08215,
0.82259,
1.70063
],
[
2.65788,
8.08225,
1.02582
],
[
1.75762,
1.11751,
1.66962
],
[
7.14734,
9.13582,
-0.11153
],
[
3.79736,
5.26377,
8.62338
],
[
4.67049,
4.65927,
6.48497
],
[
9.60417,
9.15674,
6.72233
],
[
4.35789,
-0.05394,
1.22139
],
[
0.86572,
6.18928,
0.11229
],
[
4.82626,
2.36175,
2.33058
],
[
8.43656,
4.64699,
-0.13739
],
[
5.03788,
2.0389,
5.57408
],
[
1.75781,
8.97043,
5.87218
],
[
0.06547,
0.63691,
5.3149
],
[
8.98804,
4.75881,
7.56237
],
[
1.994,
-0.12866,
9.26223
],
[
2.48956,
1.49359,
5.96799
],
[
-0.26985,
1.25839,
9.61511
],
[
7.27471,
3.57366,
5.76537
],
[
2.54073,
7.20311,
4.0696
],
[
6.1044,
6.61991,
7.7507
],
[
6.12285,
6.72129,
0.4169
],
[
7.94814,
2.28876,
8.01749
]
] |
[
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_6956"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3191994952517079655388602
|
3191994952517079655388602083872792908608543934966417008063040413058077802059473165961626266593272210029570830365125953078129664259340042088434568875408472
| 2025-04-16T21:43:25
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.477141
|
[
[
2.51576,
0.0402,
-0.450225
],
[
-0.532236,
-2.863727,
2.214418
],
[
2.483874,
3.049397,
-0.362391
],
[
-0.059255,
-1.55551,
0.393527
],
[
0.003849,
-0.363156,
3.576658
],
[
1.180693,
-0.631895,
3.076536
],
[
0.314341,
-2.052385,
0.114106
],
[
-1.977312,
1.207762,
7.91639
],
[
-1.021693,
2.38187,
0.599385
],
[
2.317727,
0.555916,
1.350975
],
[
-2.701589,
-1.530161,
-0.514827
],
[
1.388285,
-0.010446,
-0.542638
],
[
-1.874156,
-3.886231,
-1.551504
],
[
1.70078,
-1.419816,
2.213432
],
[
-1.165703,
1.064881,
-1.012384
],
[
1.368203,
-3.845956,
1.314045
],
[
0.285165,
3.893722,
1.029515
],
[
0.187075,
-2.749108,
-0.867502
],
[
3.294019,
-1.776015,
2.19799
],
[
-3.273454,
1.158038,
0.253277
],
[
0.211425,
-0.726639,
-0.25764
],
[
-0.089558,
-0.021569,
-0.371287
],
[
-0.575604,
-1.095914,
-0.620757
],
[
0.651523,
0.04211,
-0.559799
],
[
2.412829,
-1.030578,
-1.047428
],
[
0.179641,
0.205678,
-0.420888
],
[
0.711384,
0.136557,
0.656076
],
[
-1.33949,
1.259743,
-2.708966
],
[
-0.782648,
1.114891,
-0.330811
],
[
-1.442859,
-1.993778,
1.978146
],
[
0.091796,
3.042155,
-4.884496
],
[
0.514657,
-2.462162,
-1.884227
],
[
0.907936,
2.035621,
-1.088654
],
[
-1.446468,
0.413915,
-0.071789
],
[
0.783348,
-0.22,
-0.776838
],
[
-0.762474,
1.645699,
-3.572543
],
[
0.469108,
0.840624,
-2.237229
],
[
1.263992,
0.142311,
-0.642223
],
[
0.274506,
2.305126,
-1.020968
],
[
0.874757,
-1.128947,
-0.310506
],
[
0.294625,
-0.536723,
2.111509
],
[
0.23048,
1.647025,
-3.401413
],
[
-1.281761,
4.113712,
1.329624
],
[
-0.52598,
-0.61133,
-0.839162
],
[
0.733158,
0.585266,
-0.804561
],
[
-0.427443,
2.094532,
1.46579
],
[
1.04861,
-2.810638,
-0.139839
],
[
-0.152836,
2.842079,
-0.817377
],
[
1.308874,
-0.302208,
1.050616
],
[
-0.605861,
-0.027006,
-1.812936
],
[
-0.722929,
-2.935273,
-1.433488
],
[
-1.87117,
0.821376,
0.239638
],
[
0.995422,
-1.56848,
-1.247998
],
[
2.097896,
-2.221277,
1.629534
],
[
-0.854028,
1.000738,
1.004452
],
[
-1.100499,
2.382757,
-0.147632
],
[
-0.015932,
0.815288,
0.397635
],
[
-3.530528,
-2.018417,
-2.383978
],
[
0.040369,
2.810689,
0.447786
],
[
-2.975281,
-1.26426,
2.58839
]
] |
[] | null | null | null | null | null | null | 8.248496
| 2.703624
| null |
CO_4883333400293220594632987
|
488333340029322059463298702074151724177313821240498274131454292408688856262266565475546610185075983494244965848198638653564966885368626079517696233080404
|
12283342516513533225785626811040859537625962012810360181062080689255201859034210870749202448451297874349501745039293952502914769827662781218791670198694941
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.05404,
2.81524,
9.3666
],
[
1.17991,
7.36599,
0.6574
],
[
4.15791,
3.97295,
2.78632
],
[
5.26194,
5.38752,
0.26072
],
[
0.46757,
9.16163,
8.69648
],
[
0.20861,
8.77387,
5.81602
],
[
8.83525,
5.14474,
8.79195
],
[
1.11041,
3.62007,
3.34178
],
[
3.06385,
7.88264,
5.5332
],
[
8.31639,
3.15267,
6.56553
],
[
2.91961,
9.55374,
0.80597
],
[
7.64141,
0.73768,
1.24641
],
[
0.51648,
1.45278,
1.67203
],
[
6.48486,
7.23545,
9.19011
],
[
0.94317,
6.57626,
3.91474
],
[
5.56026,
3.71765,
5.51813
],
[
0.50414,
1.64494,
5.67885
],
[
3.66411,
1.24309,
5.37118
],
[
4.42757,
5.96037,
7.553
],
[
5.14507,
1.18752,
2.54324
],
[
3.41638,
6.79247,
6.68329
],
[
-0.20861,
2.47733,
6.89263
],
[
0.78391,
7.18614,
2.36792
],
[
6.70252,
0.92854,
2.60206
],
[
7.88557,
6.49059,
8.94426
],
[
5.96209,
3.92879,
-0.15537
],
[
4.16189,
1.05184,
3.82821
],
[
5.28557,
4.15466,
4.04686
],
[
4.02194,
9.23431,
5.29238
],
[
4.55947,
5.29291,
1.71215
],
[
0.22815,
2.53529,
4.44703
],
[
-0.09622,
7.53973,
4.90113
],
[
0.3228,
8.4645,
-0.1178
],
[
7.79848,
2.04406,
0.32952
],
[
2.68487,
3.95992,
3.45538
],
[
0.65866,
2.95498,
2.06269
],
[
0.53456,
4.98654,
4.21536
],
[
9.12257,
0.6339,
1.94615
],
[
2.72237,
7.82367,
0.95755
],
[
1.88067,
0.72315,
2.2469
],
[
7.03955,
9.39272,
-0.42379
],
[
3.80325,
5.21737,
9.0179
],
[
5.38041,
4.56857,
6.84801
],
[
-0.35093,
8.8737,
7.37566
],
[
4.52839,
-0.06233,
1.68387
],
[
0.82315,
5.93845,
-0.25844
],
[
4.58557,
2.70128,
1.93711
],
[
8.69572,
4.35607,
-0.12551
],
[
4.34465,
2.6043,
5.8306
],
[
1.80512,
8.65969,
6.34379
],
[
9.67793,
0.2789,
5.41302
],
[
9.00779,
4.5827,
7.20756
],
[
2.11406,
-0.30234,
9.74506
],
[
2.09447,
1.68632,
5.42454
],
[
0.37673,
1.29208,
0.01794
],
[
7.13247,
2.90174,
5.43463
],
[
2.524,
6.89709,
4.32024
],
[
5.62458,
7.20089,
7.89192
],
[
6.39779,
6.48859,
0.28412
],
[
7.60047,
2.51242,
7.81966
]
] |
[
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_268"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9924083613082888944471914
|
992408361308288894447191476393225805640285356649471595729073467788774725448708740671275388669021783615718752582480310451634423437404285532029929571685899
| 2025-04-16T21:30:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.339066
|
[
[
0.604963,
1.914674,
0.341752
],
[
2.917714,
1.815326,
-5.124889
],
[
-0.328555,
-1.308683,
-4.041087
],
[
3.7145,
-1.337202,
2.314435
],
[
0.23869,
-4.092756,
0.54311
],
[
0.965838,
-0.892179,
-1.08858
],
[
2.115992,
-3.517918,
1.940729
],
[
-0.209024,
0.026286,
-0.308583
],
[
-0.080627,
4.576512,
-3.915084
],
[
0.669807,
-1.965416,
-0.61504
],
[
-2.685738,
-3.377033,
4.918952
],
[
-7.404671,
0.74973,
-3.012235
],
[
0.715659,
-1.86311,
2.199184
],
[
0.417572,
-2.706393,
3.224544
],
[
-0.106294,
3.953777,
2.054484
],
[
-1.956141,
-2.206532,
0.157352
],
[
1.348872,
1.150525,
-4.777302
],
[
-0.23235,
0.041047,
0.756235
],
[
-1.917626,
0.559179,
0.889078
],
[
-0.734376,
-1.81763,
-0.2451
],
[
3.571057,
-3.123742,
3.781321
],
[
-3.093177,
0.936722,
2.800813
],
[
-0.799547,
-1.436041,
1.027584
],
[
1.983742,
-0.458048,
-3.244717
],
[
-3.302567,
4.173762,
-0.895812
],
[
-2.159972,
-0.3943,
-1.163261
],
[
-0.356131,
0.705625,
-1.49827
],
[
1.558726,
-1.020365,
2.988177
],
[
-0.68864,
-3.897724,
1.614721
],
[
-1.511629,
0.822543,
0.775039
],
[
2.999969,
-0.24206,
-1.624951
],
[
-0.6854,
-0.4704,
0.38957
],
[
1.435539,
1.070567,
-0.11639
],
[
1.447719,
-1.757053,
1.801656
],
[
-3.251505,
-1.1911,
2.321041
],
[
0.773122,
0.544303,
-0.947267
],
[
0.427487,
-1.652186,
-0.238082
],
[
6.466113,
1.139264,
0.492469
],
[
0.160284,
2.353198,
-0.672656
],
[
-1.845376,
1.936997,
-3.186294
],
[
-0.034999,
2.086676,
1.334982
],
[
1.233687,
1.603367,
-2.871097
],
[
0.831955,
-0.438715,
-0.913766
],
[
0.229629,
-1.346607,
-0.594256
],
[
3.481924,
1.092845,
0.465827
],
[
-1.656349,
0.252371,
0.467072
],
[
-0.792271,
1.739941,
2.102813
],
[
2.812332,
-0.916568,
-1.277309
],
[
0.844018,
1.200934,
-0.83177
],
[
-0.456268,
0.513738,
0.262254
],
[
0.810957,
1.592473,
1.676651
],
[
-0.485474,
1.183382,
3.000826
],
[
-1.353624,
0.213092,
-2.410724
],
[
-1.996522,
-0.562659,
0.597867
],
[
-1.030666,
3.502812,
4.224378
],
[
-1.410674,
0.331274,
-0.011739
],
[
-1.140171,
-0.236209,
0.260261
],
[
-1.135709,
-0.423263,
-1.928531
],
[
-0.722659,
-0.62993,
-2.605525
],
[
0.774873,
1.458013,
-1.546018
]
] |
[] | null | null | null | null | null | null | 8.028998
| 3.148994
| null |
CO_1174075860342059428623058
|
11740758603420594286230585801262888754499972725245273997721068818442484985939865457219040731411287247431731886347947028448101982902504967965734275551975996
|
4621106548490268087100593884408238909576184228433969875262972305919263664776915353037307477077134472175444540659851858371898422367555592774249706493551916
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.40825,
2.62763,
9.4715
],
[
0.3185,
7.19888,
0.82803
],
[
4.08728,
4.01855,
2.73183
],
[
4.67679,
5.60863,
0.0247
],
[
-0.16102,
9.09474,
8.5881
],
[
-0.29219,
8.70309,
5.77384
],
[
8.32526,
4.84541,
8.78867
],
[
0.77823,
3.64466,
3.54071
],
[
2.42466,
7.89614,
5.61585
],
[
8.02983,
2.78398,
6.95521
],
[
2.2856,
9.27805,
0.41794
],
[
7.141,
0.51302,
1.46467
],
[
-0.0256,
1.18543,
1.63376
],
[
6.16918,
7.13075,
9.0648
],
[
0.46694,
6.73317,
3.61612
],
[
5.56026,
3.71765,
5.51813
],
[
0.43035,
1.70403,
5.89232
],
[
3.52625,
1.27121,
5.50891
],
[
4.15715,
5.97648,
7.28553
],
[
4.51214,
1.11685,
2.51651
],
[
3.14972,
6.61001,
6.04865
],
[
9.49027,
1.87321,
6.72132
],
[
-0.08815,
7.57452,
2.30301
],
[
6.02222,
0.56832,
2.84531
],
[
7.42713,
6.07423,
8.69378
],
[
5.23405,
3.74828,
9.40589
],
[
3.85707,
1.05434,
3.98175
],
[
5.01437,
4.29942,
3.9952
],
[
3.29207,
-0.25369,
5.9668
],
[
4.48911,
5.04256,
1.53483
],
[
-0.11736,
3.036,
4.93317
],
[
9.45078,
7.35491,
4.41101
],
[
9.68203,
8.23389,
-0.73885
],
[
6.53406,
1.86898,
0.45301
],
[
2.48032,
4.08951,
2.89089
],
[
0.1279,
2.60982,
2.42896
],
[
0.17613,
5.18855,
3.50052
],
[
8.51612,
0.5316,
2.04236
],
[
1.97731,
7.53507,
0.72456
],
[
1.27438,
0.14513,
2.21142
],
[
7.03385,
9.06017,
-0.25715
],
[
3.24101,
5.31334,
8.73152
],
[
5.07324,
4.84119,
6.63022
],
[
8.99656,
9.13656,
6.80569
],
[
3.67858,
0.00492,
1.56776
],
[
0.18854,
5.76906,
0.00058
],
[
4.44143,
2.55378,
1.80634
],
[
7.8393,
4.42771,
-0.00444
],
[
4.64766,
2.32201,
6.0871
],
[
1.12742,
8.18442,
6.50773
],
[
-0.01676,
0.16874,
5.23236
],
[
8.67721,
4.22943,
7.2407
],
[
1.52801,
9.21437,
8.88923
],
[
2.09551,
2.03903,
5.7927
],
[
9.40439,
0.52287,
9.47944
],
[
7.13116,
3.16594,
5.59795
],
[
1.9776,
7.35687,
4.06439
],
[
5.1003,
7.21064,
7.88086
],
[
5.72407,
6.92423,
0.45424
],
[
7.07934,
1.9692,
8.09165
]
] |
[
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_9645"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9914025108619609267616707
|
9914025108619609267616707981612512336044688717403694453565870559652447697494784367228553463794763373873753556520203198529183762290854903703818962626568587
| 2025-04-16T16:31:58
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.998066
|
[
[
-2.197525,
2.045734,
-1.951378
],
[
-0.892233,
2.937378,
-3.052278
],
[
-2.019913,
-3.112036,
-2.931659
],
[
3.444963,
0.871402,
-3.314109
],
[
2.706506,
-0.797116,
2.690453
],
[
0.164048,
-0.267234,
0.515245
],
[
-1.145603,
-3.799004,
1.095355
],
[
1.571386,
3.356988,
-4.060239
],
[
2.156447,
-1.23269,
3.256732
],
[
-5.688052,
-0.01946,
1.290971
],
[
-2.813538,
0.89393,
3.045713
],
[
0.065417,
-1.01168,
-1.839876
],
[
1.893764,
-3.283239,
0.622487
],
[
2.27865,
1.974431,
-1.374725
],
[
-0.223395,
0.634015,
2.013109
],
[
-3.264392,
-1.900531,
-0.680173
],
[
-5.054767,
-1.333601,
-1.234341
],
[
2.438263,
4.642205,
-2.647572
],
[
2.536021,
-0.750375,
2.282266
],
[
-1.075052,
2.785424,
2.20477
],
[
-1.470739,
1.34348,
-1.445168
],
[
2.455544,
-0.996555,
0.50671
],
[
-0.792054,
-0.085603,
0.654288
],
[
-1.725877,
0.838691,
0.461853
],
[
0.396169,
3.119899,
0.101915
],
[
0.196829,
-1.281327,
0.191577
],
[
0.177565,
0.474381,
1.926668
],
[
1.221814,
0.145697,
1.472931
],
[
-1.288528,
-1.601307,
0.730301
],
[
-2.446683,
0.224423,
3.909943
],
[
-1.643112,
-1.89772,
2.378798
],
[
0.989313,
-1.86628,
-0.520818
],
[
-0.797886,
-0.617878,
-1.414188
],
[
0.130268,
-2.124614,
1.839582
],
[
0.118531,
1.562975,
-1.077481
],
[
1.143717,
3.900518,
1.037365
],
[
0.526825,
-0.502403,
0.04639
],
[
1.042623,
-0.282472,
0.228097
],
[
0.944336,
0.537011,
-0.239956
],
[
-1.207288,
-0.122297,
-3.449837
],
[
0.231296,
0.507509,
-0.480701
],
[
2.696849,
-1.09138,
1.040743
],
[
-0.869859,
1.790828,
0.064195
],
[
-1.219477,
-1.215993,
-3.548079
],
[
-0.976159,
-2.981848,
-3.615908
],
[
1.909458,
0.734954,
0.429083
],
[
1.85245,
0.045842,
2.843498
],
[
-0.154456,
-0.511822,
0.713778
],
[
0.95503,
-1.849092,
-1.021443
],
[
1.863214,
-0.948298,
0.020582
],
[
-1.722868,
1.781798,
-0.324097
],
[
0.495968,
-0.405245,
-3.075005
],
[
0.730179,
-0.721189,
0.45653
],
[
4.415786,
-0.381085,
1.496475
],
[
0.757147,
0.404898,
1.914967
],
[
1.208664,
0.68482,
0.844607
],
[
-1.457153,
-0.524312,
-1.627246
],
[
-1.888187,
-0.366727,
-0.88514
],
[
-3.362543,
-0.207994,
2.316731
],
[
1.697246,
1.85548,
-0.818802
]
] |
[] | null | null | null | null | null | null | 5.874081
| 2.954395
| null |
CO_1072917254211089568360541
|
10729172542110895683605416651414688265305751929220145470223646834598745923642689792379555957264894084050266598430978953347367922333366878873306319600307541
|
11355788994505547626486116423261075159545505725174122348639597954623037931856741924996087534090703576371919380312716364244845738836087810886523519611315482
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.65127,
2.70651,
9.4081
],
[
0.62154,
7.35796,
1.03062
],
[
3.83983,
4.00073,
2.78992
],
[
4.36902,
5.23523,
-0.09154
],
[
9.49885,
9.17187,
8.59277
],
[
-0.26768,
8.77135,
6.07236
],
[
8.34069,
5.12202,
9.21772
],
[
0.7073,
3.64738,
3.57578
],
[
2.51495,
8.09683,
5.49989
],
[
8.19678,
3.20203,
6.92097
],
[
2.27289,
9.57632,
0.44895
],
[
6.9338,
0.75833,
1.4144
],
[
9.78013,
1.50181,
1.29258
],
[
6.20706,
7.50943,
-0.33614
],
[
0.32596,
6.82489,
3.92464
],
[
5.56026,
3.71765,
5.51813
],
[
0.60882,
1.921,
5.98595
],
[
3.50952,
1.04784,
5.53936
],
[
4.15153,
6.00824,
7.27812
],
[
4.44981,
1.14786,
2.48479
],
[
3.4421,
6.88164,
6.20908
],
[
9.61144,
2.70985,
6.54474
],
[
0.12457,
7.48104,
2.50232
],
[
6.04931,
0.89183,
2.73955
],
[
7.5776,
6.64128,
-0.45684
],
[
5.16473,
3.64927,
9.21815
],
[
3.65722,
0.88266,
3.88133
],
[
5.00199,
4.14331,
3.88046
],
[
3.67666,
9.3139,
5.45702
],
[
3.83418,
4.80896,
1.29168
],
[
0.29411,
2.61446,
4.58325
],
[
9.23321,
7.65319,
4.56255
],
[
9.79005,
8.61781,
-0.06797
],
[
6.57245,
1.96842,
0.30171
],
[
2.37802,
3.73097,
3.61301
],
[
0.02159,
3.01018,
2.18548
],
[
0.09502,
5.20952,
3.87287
],
[
8.40875,
0.9503,
1.98771
],
[
2.113,
7.89977,
0.73104
],
[
1.29737,
0.72148,
2.2608
],
[
6.51123,
8.97264,
0.35587
],
[
3.03552,
5.39963,
8.45423
],
[
5.17682,
4.82921,
6.60959
],
[
8.99712,
8.79481,
7.18249
],
[
3.82543,
0.09486,
1.54022
],
[
0.13537,
5.97836,
0.34316
],
[
3.86407,
2.5539,
1.78317
],
[
8.18887,
4.25963,
0.03697
],
[
4.39726,
2.512,
5.97554
],
[
1.2578,
8.4443,
6.49005
],
[
0.05782,
0.38036,
5.88983
],
[
8.41076,
4.61831,
7.72325
],
[
1.24585,
-0.22606,
9.49166
],
[
2.08309,
1.66877,
5.95538
],
[
9.32766,
1.37165,
-0.36755
],
[
7.12469,
3.27828,
5.54554
],
[
1.91528,
7.26156,
4.29132
],
[
5.30594,
7.04364,
8.04249
],
[
5.46415,
6.37759,
0.39556
],
[
7.13063,
2.1719,
7.89674
]
] |
[
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_5996"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9922940081532274164810548
|
9922940081532274164810548744219341791859672680280867562544622711003435084054963452033683814926016570733723102056116768273752753107357515411053371146361584
| 2025-04-16T17:50:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.924412
|
[
[
3.463407,
0.938891,
0.583291
],
[
0.859508,
0.076566,
-0.278021
],
[
-1.433965,
1.488328,
-0.896716
],
[
-2.941126,
-1.079245,
1.00365
],
[
1.257035,
1.323904,
0.668595
],
[
-1.404645,
2.099379,
-2.501692
],
[
0.876238,
1.429638,
-0.228695
],
[
-2.039574,
3.253455,
3.838659
],
[
-0.652473,
-0.308334,
0.95294
],
[
-3.208353,
2.683466,
1.019703
],
[
1.036152,
-4.666456,
-3.239478
],
[
2.808313,
0.061441,
-3.880932
],
[
-0.268795,
-1.415888,
1.095511
],
[
-0.004772,
3.58997,
-3.774237
],
[
2.421432,
1.359869,
-1.908771
],
[
2.425641,
-2.693375,
-2.445105
],
[
1.982461,
-1.026864,
0.773875
],
[
-0.399849,
2.540722,
-0.23997
],
[
4.639943,
-2.734726,
2.835885
],
[
-1.332519,
1.733462,
2.199722
],
[
-1.329371,
0.776406,
-1.1948
],
[
1.768261,
0.136741,
0.86147
],
[
0.253676,
-3.632852,
3.444894
],
[
-1.603473,
0.156015,
1.19734
],
[
1.307373,
-0.594872,
-1.546867
],
[
-2.241138,
0.404753,
0.019165
],
[
1.505322,
1.707419,
-1.986863
],
[
0.632699,
0.880102,
-0.295226
],
[
-0.134507,
-3.909667,
1.975414
],
[
2.010559,
-0.388691,
-2.710395
],
[
-0.810901,
2.141027,
-3.647367
],
[
-2.199976,
1.895685,
1.001103
],
[
-0.705286,
0.932714,
-0.988478
],
[
0.330578,
-2.124387,
1.503669
],
[
3.586557,
0.389042,
-0.608704
],
[
-0.203291,
0.683901,
-0.304459
],
[
-0.284311,
-0.907129,
-0.105966
],
[
-0.686946,
-0.470924,
-0.620848
],
[
-0.039079,
0.577778,
-1.097301
],
[
-3.041906,
2.644874,
2.255601
],
[
-0.356115,
-1.363819,
1.230131
],
[
1.99456,
0.072431,
0.606405
],
[
-2.70741,
5.943871,
4.325525
],
[
1.658953,
-1.224184,
1.120449
],
[
-1.865292,
0.209078,
-0.065177
],
[
-0.511093,
1.062527,
1.02376
],
[
1.638208,
-2.208705,
-0.864612
],
[
-2.368903,
-2.931448,
-0.6204
],
[
-0.942429,
-3.174896,
-0.41352
],
[
2.997596,
-0.13217,
2.093574
],
[
0.887362,
-2.688227,
-0.629195
],
[
-1.32095,
-0.666543,
1.657169
],
[
0.677807,
0.124561,
1.215134
],
[
-3.746887,
-0.306786,
-0.620152
],
[
-1.204133,
-0.781065,
-1.959719
],
[
0.397084,
1.125057,
-0.879031
],
[
0.032137,
-1.133215,
-1.814632
],
[
-0.715398,
-0.971396,
-0.797649
],
[
-1.58473,
0.026389,
3.349968
],
[
0.834217,
-0.926835,
-0.713914
]
] |
[] | null | null | null | null | null | null | 7.83389
| 2.883117
| null |
CO_7160214384890903104345803
|
7160214384890903104345803331441510061554897967895494224774570689334366839619454155589390534971250091572970801987049505360116659387973300604942511020419468
|
7608346714729175828877394144563669033885669959197230596427675922116594712117929338011624470873253383245709046786060071818351184330258595622519083146640315
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.28654,
3.01118,
9.35268
],
[
1.25069,
7.49086,
0.42303
],
[
4.41294,
3.91113,
2.71823
],
[
5.42432,
5.69554,
0.21858
],
[
0.28374,
9.0647,
8.2859
],
[
0.11695,
8.39751,
5.64213
],
[
9.22214,
4.96897,
8.59845
],
[
1.3803,
3.47651,
2.87257
],
[
2.99871,
7.97698,
5.3117
],
[
8.49293,
3.16378,
6.41528
],
[
3.11911,
-0.02477,
0.659
],
[
7.81384,
0.79461,
1.20494
],
[
0.65738,
1.52246,
1.14278
],
[
7.25513,
7.67001,
-0.63765
],
[
0.82732,
6.77898,
3.35517
],
[
5.56026,
3.71765,
5.51813
],
[
0.8707,
1.66672,
5.50765
],
[
4.05842,
1.01039,
5.25603
],
[
4.53264,
6.12118,
7.37494
],
[
5.25925,
0.86418,
2.35167
],
[
3.85971,
6.80654,
6.14125
],
[
9.39336,
2.16182,
5.60629
],
[
0.48536,
7.80628,
1.84199
],
[
6.87473,
0.52847,
2.44657
],
[
8.1166,
6.18667,
8.98989
],
[
6.52763,
4.54919,
-0.1123
],
[
4.29913,
0.38321,
3.69638
],
[
4.64837,
4.25516,
4.28025
],
[
3.90359,
9.32908,
5.30325
],
[
4.57266,
5.3042,
1.79493
],
[
1.29284,
2.55317,
4.28589
],
[
-0.12983,
7.05987,
4.61731
],
[
0.00846,
7.9536,
9.41081
],
[
7.49927,
2.22483,
0.29457
],
[
2.84846,
3.48486,
2.48956
],
[
0.52641,
3.02591,
1.63532
],
[
1.01439,
5.18059,
3.13643
],
[
9.41866,
0.8288,
1.69013
],
[
2.76456,
8.1531,
0.68466
],
[
2.22722,
0.96468,
1.4233
],
[
7.6101,
9.34385,
-0.48255
],
[
3.8569,
5.46768,
8.81128
],
[
5.42017,
4.51272,
6.79262
],
[
9.23047,
8.84883,
6.578
],
[
4.77085,
0.20997,
0.92967
],
[
0.76519,
5.52687,
9.42084
],
[
5.1313,
2.54985,
2.35061
],
[
9.16397,
4.5173,
-0.15201
],
[
5.14815,
2.17764,
5.6746
],
[
1.54461,
8.05683,
6.139
],
[
0.27776,
0.17159,
5.43222
],
[
9.42139,
4.50557,
6.9457
],
[
2.00494,
9.16761,
8.40635
],
[
2.75529,
1.70679,
6.01382
],
[
0.07922,
0.82136,
9.4925
],
[
7.22477,
3.43546,
5.39172
],
[
2.2876,
7.53207,
3.93269
],
[
5.79457,
7.12614,
7.9574
],
[
6.36923,
6.97023,
0.43127
],
[
7.52573,
2.82143,
7.7735
]
] |
[
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_221"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_9921582353169278002083994
|
992158235316927800208399472826110502427685149881113477970223740854831673445269809657274840533943639583626880117785473563072611562738654537014539848709361
| 2025-04-16T17:42:29
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.527864
|
[
[
0.311675,
-0.674879,
-1.53297
],
[
4.01256,
2.076222,
3.084669
],
[
2.962792,
0.185617,
-3.182775
],
[
1.929996,
2.050594,
1.394787
],
[
1.304333,
1.574684,
3.48156
],
[
-2.322211,
-0.152484,
2.554688
],
[
-0.794377,
0.67364,
-2.144007
],
[
-4.226905,
2.899749,
2.117386
],
[
1.415151,
0.038719,
4.282386
],
[
0.621102,
-1.983764,
3.600889
],
[
-2.69557,
-0.790007,
-0.644038
],
[
0.28997,
0.15905,
-1.557653
],
[
-5.454938,
-9.695635,
-3.070639
],
[
-1.138204,
0.020547,
0.231726
],
[
-0.572384,
0.92628,
1.878178
],
[
-2.422081,
-0.342542,
5.50626
],
[
-0.241353,
0.076757,
-0.715509
],
[
1.219601,
-1.024902,
1.693946
],
[
-1.008774,
-1.094871,
0.165616
],
[
0.450885,
-4.912085,
1.216476
],
[
0.188729,
0.814374,
0.277167
],
[
-1.18111,
1.135683,
-1.059603
],
[
-1.194326,
1.302812,
-5.558472
],
[
-1.315849,
0.913736,
-0.596963
],
[
0.325053,
-0.726066,
-0.645945
],
[
-1.072218,
-0.511847,
0.106089
],
[
0.352584,
2.157259,
0.316094
],
[
-0.932673,
0.729029,
-2.950423
],
[
0.094125,
1.193534,
-1.152654
],
[
0.840505,
-1.930182,
-0.197244
],
[
-1.047976,
0.986428,
-1.101724
],
[
0.930982,
0.966373,
-1.206926
],
[
-0.411947,
0.878829,
-0.577425
],
[
0.457588,
1.251273,
0.825779
],
[
1.205225,
-0.240092,
0.146938
],
[
2.301148,
7.05661,
1.932286
],
[
1.22455,
-7.745437,
-0.830049
],
[
0.449233,
0.702935,
-1.642006
],
[
-1.523539,
2.210151,
0.854813
],
[
3.703953,
-1.04937,
0.249575
],
[
0.18516,
-0.351527,
-1.220373
],
[
-0.423174,
0.529888,
-0.102111
],
[
-0.311233,
-0.719321,
-0.42852
],
[
0.677522,
0.561001,
-2.861682
],
[
-0.273025,
0.757337,
-1.717788
],
[
-0.533132,
-3.298973,
-0.15982
],
[
-0.85634,
3.192,
0.12524
],
[
1.285526,
1.043106,
1.00863
],
[
-0.232482,
-0.552789,
-1.557631
],
[
1.808956,
-0.268185,
-1.957295
],
[
0.824537,
0.885136,
1.006015
],
[
-0.584683,
-0.270201,
1.858638
],
[
-1.436532,
-0.282735,
2.733549
],
[
1.778985,
-0.197067,
0.73188
],
[
1.22858,
0.037694,
-1.65834
],
[
-0.44746,
0.370925,
-1.198296
],
[
0.360482,
0.042458,
0.826164
],
[
0.744696,
-0.803343,
2.144431
],
[
-1.582442,
-0.680998,
-0.512883
],
[
0.76036,
-0.108425,
-2.609866
]
] |
[] | null | null | null | null | null | null | 11.540819
| 2.79446
| null |
CO_1285825444757160133171079
|
12858254447571601331710795410814744899106095770779569414901669037963766955414367739023701919529214553035255240845390601537961433683239075377817252167131142
|
6610666282563050528854843660783968709319640513383124333085874398621351753757495340810152851287621497784516366019187817402127721616161527231021055269256628
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.84072,
3.24336,
0.18137
],
[
0.19793,
7.57211,
0.97917
],
[
3.57361,
4.25095,
3.16901
],
[
4.56055,
5.49739,
0.41678
],
[
-0.36993,
-0.43281,
9.5233
],
[
-0.3175,
8.7307,
6.1123
],
[
8.7348,
5.40478,
-0.36415
],
[
0.73296,
3.93827,
3.88468
],
[
2.44213,
7.98954,
5.6445
],
[
7.83275,
3.17588,
7.22761
],
[
2.2574,
9.57681,
0.72528
],
[
7.10486,
0.77263,
2.15052
],
[
-0.02063,
1.79637,
2.14365
],
[
6.51051,
7.7574,
-0.06371
],
[
0.21997,
7.06111,
4.06531
],
[
5.56026,
3.71765,
5.51813
],
[
0.14019,
1.74677,
6.20772
],
[
3.25867,
1.18346,
5.76132
],
[
4.57535,
6.18811,
7.42217
],
[
4.31448,
1.32611,
2.93488
],
[
3.37177,
6.70798,
6.35001
],
[
9.25046,
2.11848,
7.15497
],
[
-0.08806,
7.65351,
2.6779
],
[
5.93654,
1.00625,
3.30101
],
[
7.7792,
6.72932,
-0.07355
],
[
5.65627,
4.27554,
0.56847
],
[
3.42409,
0.69238,
4.20612
],
[
4.87627,
4.26215,
4.22548
],
[
3.34907,
9.34518,
5.91087
],
[
3.5561,
5.3928,
1.87039
],
[
0.29212,
2.95678,
5.10567
],
[
9.12113,
7.36341,
4.94383
],
[
9.50498,
8.57268,
-0.30256
],
[
6.616,
1.73436,
0.81973
],
[
2.23031,
4.41202,
3.99392
],
[
0.27635,
3.18715,
2.50693
],
[
-0.07081,
5.55472,
4.09735
],
[
8.57797,
1.17139,
2.7859
],
[
1.95068,
7.88973,
0.75932
],
[
1.02539,
0.59982,
2.21719
],
[
6.83575,
9.03044,
0.98476
],
[
3.91363,
5.1771,
8.70762
],
[
5.51477,
5.08772,
6.57636
],
[
8.83276,
8.87741,
7.271
],
[
3.78789,
0.10327,
1.91944
],
[
0.18206,
6.13534,
0.35789
],
[
3.78533,
2.71278,
2.44675
],
[
8.21787,
4.09718,
0.47126
],
[
4.39417,
2.4632,
6.16322
],
[
1.11066,
8.28175,
6.72358
],
[
9.52968,
0.19604,
5.30494
],
[
8.44755,
4.58023,
7.8167
],
[
1.41119,
-0.27291,
9.52078
],
[
1.73406,
1.52378,
6.29625
],
[
9.34113,
1.33867,
0.25601
],
[
7.06492,
3.12427,
5.80817
],
[
1.79885,
7.53667,
4.23095
],
[
5.44202,
7.40752,
8.1673
],
[
5.45741,
6.88641,
0.83656
],
[
6.71107,
2.6219,
8.47131
]
] |
[
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_3441"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3197890087172593157437513
|
3197890087172593157437513929904342188633112820085864477727812790075789457027199824447092980011556301906282955426107648882118695098553051164933572556175752
| 2025-04-16T16:20:54
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.016656
|
[
[
1.310175,
3.308436,
0.856949
],
[
0.146995,
0.244869,
1.231814
],
[
-0.366255,
-2.216637,
3.242455
],
[
0.746201,
-1.248634,
-5.660327
],
[
0.631324,
-4.690163,
-2.155857
],
[
0.806776,
2.741537,
-1.603761
],
[
0.436491,
2.719345,
1.248967
],
[
1.463772,
-0.948906,
-1.549355
],
[
3.170094,
0.816352,
2.107453
],
[
4.196086,
-2.936519,
3.354296
],
[
1.343241,
-2.698228,
2.090854
],
[
2.877931,
1.557052,
0.950926
],
[
-0.597589,
2.463669,
6.207107
],
[
1.728565,
-1.387836,
-0.056858
],
[
-2.524355,
2.072025,
2.859795
],
[
-1.527481,
-0.734214,
-0.78288
],
[
-1.698854,
2.031656,
0.136511
],
[
-0.464883,
-3.931804,
-2.244361
],
[
-2.044302,
-6.722254,
0.821308
],
[
-2.736088,
1.179892,
1.841983
],
[
-1.565815,
0.826894,
-0.8738
],
[
-2.258224,
0.032767,
-0.409622
],
[
-0.437323,
0.627599,
-2.85416
],
[
2.395884,
0.579494,
-0.56071
],
[
-2.962007,
-0.978176,
-1.612277
],
[
-1.073405,
0.763072,
2.050329
],
[
-0.304785,
-0.029274,
-1.395418
],
[
1.242539,
-0.148054,
-0.724518
],
[
-1.953315,
0.879723,
0.391102
],
[
0.827752,
1.398386,
-1.165132
],
[
-0.48401,
1.146239,
1.348059
],
[
0.654767,
-3.579846,
-4.250577
],
[
0.300816,
-1.285083,
2.779029
],
[
-1.644969,
-2.633505,
2.39091
],
[
-1.225329,
0.672924,
-0.883388
],
[
0.241117,
-2.531383,
2.253531
],
[
0.629388,
-3.56179,
0.131726
],
[
0.509796,
0.729453,
-1.896474
],
[
-0.468137,
3.467798,
-2.369088
],
[
-1.958505,
0.279346,
-1.167456
],
[
-1.098567,
-2.716872,
-2.590786
],
[
0.111683,
2.503708,
1.686587
],
[
0.600163,
1.436109,
-0.83598
],
[
-3.449495,
1.316795,
4.373861
],
[
-1.469849,
-1.592185,
-1.733012
],
[
0.323441,
-1.097471,
-0.539813
],
[
-0.470547,
2.126929,
1.410224
],
[
-3.250595,
-0.361273,
-0.118769
],
[
4.072065,
5.02003,
2.458423
],
[
2.268183,
0.168507,
-0.913917
],
[
-0.698777,
-2.397546,
-0.459635
],
[
-1.69338,
0.413609,
-0.20076
],
[
3.101033,
1.157175,
0.727009
],
[
0.789706,
0.398342,
-0.079845
],
[
-0.819001,
2.309118,
-1.850545
],
[
-0.851145,
0.366261,
-2.448295
],
[
-0.683845,
-1.147139,
-2.208339
],
[
4.244229,
2.790716,
2.773362
],
[
0.508484,
0.338841,
0.810166
],
[
1.120253,
0.678065,
-4.335869
]
] |
[] | null | null | null | null | null | null | 7.074066
| 3.248089
| null |
CO_1272462503519356148267180
|
12724625035193561482671809297794413655951509865523802281841704173621985689971170536605269612268149212613376768345759594572193407289838065829260636474924099
|
11769716761896413336526907888452026710204330580326451998715163466954910564476059406172519750354058996389084170391418008160646414671504552917077589594350331
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.42358,
3.26538,
9.17132
],
[
0.96586,
8.22549,
0.50195
],
[
4.34175,
4.15999,
2.45771
],
[
5.33652,
5.93299,
0.29929
],
[
0.17704,
0.0372,
8.8605
],
[
0.33296,
9.1656,
5.60853
],
[
9.11608,
5.46879,
8.77891
],
[
1.18241,
4.29394,
2.82502
],
[
3.01615,
8.1883,
5.30695
],
[
8.516,
3.94051,
6.38573
],
[
2.91771,
0.33183,
0.48348
],
[
7.75867,
1.24786,
1.13002
],
[
0.70902,
2.13526,
0.9717
],
[
7.02033,
8.12783,
-0.63446
],
[
1.00391,
7.30915,
3.3785
],
[
5.56026,
3.71765,
5.51813
],
[
0.94126,
2.30418,
5.20174
],
[
3.89743,
1.266,
5.0769
],
[
4.6657,
6.31049,
7.32497
],
[
5.11686,
1.38363,
2.07051
],
[
3.87302,
7.09647,
6.21965
],
[
0.1697,
3.46123,
6.17496
],
[
0.63967,
8.26229,
2.18135
],
[
6.65152,
1.19377,
2.38179
],
[
8.57636,
7.36356,
-0.52309
],
[
6.586,
4.85604,
-0.48994
],
[
4.27513,
1.22622,
3.47834
],
[
5.01449,
4.12064,
4.00863
],
[
4.11224,
9.37562,
4.8993
],
[
4.5992,
5.49345,
1.65044
],
[
0.81842,
2.86743,
3.6295
],
[
-0.144,
8.09262,
4.62398
],
[
0.08813,
9.33876,
-0.42884
],
[
7.77269,
2.44496,
-0.01544
],
[
2.82986,
4.25756,
3.07076
],
[
0.97213,
3.8456,
1.20458
],
[
0.49768,
5.83836,
3.05747
],
[
9.36415,
1.39831,
1.65609
],
[
2.61609,
8.46349,
0.68343
],
[
2.19193,
1.45199,
1.45069
],
[
7.40639,
9.60795,
-0.02035
],
[
4.08225,
5.37704,
8.69554
],
[
4.94464,
4.68827,
6.65346
],
[
9.62365,
9.01321,
6.59121
],
[
4.54789,
0.57198,
0.81137
],
[
0.87282,
6.79282,
-0.20266
],
[
4.84773,
2.89741,
1.47619
],
[
9.30001,
4.65384,
-0.35232
],
[
5.05732,
2.03896,
5.69191
],
[
1.76942,
8.72601,
6.16317
],
[
0.19923,
0.98716,
5.68706
],
[
9.25291,
5.21253,
7.15903
],
[
1.77693,
-0.24919,
8.941
],
[
2.46846,
1.8792,
5.49359
],
[
-0.11443,
1.46403,
9.38389
],
[
7.1957,
3.94116,
5.56779
],
[
2.46799,
7.39484,
4.06294
],
[
5.7952,
7.26699,
7.77135
],
[
5.97968,
7.41008,
0.41457
],
[
7.8046,
2.91279,
7.69455
]
] |
[
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_6160"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3199561214853835600677353
|
3199561214853835600677353314488368287756302104841363000575510946368751308472050319774009410332716233323758545562933731778397385578009739538448950326223932
| 2025-04-16T16:04:50
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.799413
|
[
[
2.502072,
-0.95048,
0.041104
],
[
0.770024,
-1.212511,
-4.840983
],
[
-1.163081,
7.133496,
2.088818
],
[
2.116175,
-2.9096,
2.375771
],
[
0.76099,
3.330693,
3.639482
],
[
3.6112,
2.31451,
2.107529
],
[
-0.562518,
-1.917263,
0.594801
],
[
-1.314357,
3.584554,
3.179903
],
[
6.291184,
-1.299528,
2.488861
],
[
4.051169,
-0.174119,
0.90231
],
[
-0.043149,
-1.078926,
-1.803521
],
[
-9.50572,
-3.737455,
-0.796538
],
[
-1.955275,
-0.092168,
-2.010644
],
[
1.151122,
4.227115,
-3.509701
],
[
-0.339891,
-0.151877,
-0.221911
],
[
-5.313814,
2.602313,
-1.363724
],
[
-1.410302,
1.523847,
0.177125
],
[
2.305182,
-1.36838,
0.808306
],
[
2.082982,
1.847579,
0.505972
],
[
6.584227,
2.072111,
-0.914853
],
[
-1.125942,
0.606225,
-1.586588
],
[
-0.298776,
-0.530108,
1.201059
],
[
-0.34584,
-0.265162,
5.746274
],
[
-0.075793,
1.778049,
-0.757085
],
[
-0.93461,
-1.310345,
0.99079
],
[
-0.274407,
0.301459,
0.075426
],
[
-1.747515,
-1.340409,
1.022102
],
[
-0.822596,
-1.865905,
-2.217226
],
[
-2.497793,
-0.251583,
-1.444657
],
[
0.03068,
0.67849,
-0.988148
],
[
1.321484,
-0.883562,
3.132485
],
[
1.041973,
0.684742,
0.618455
],
[
1.470738,
-1.714239,
1.029186
],
[
0.503977,
2.078213,
-0.06065
],
[
2.154749,
1.063738,
0.335334
],
[
-0.294661,
1.035439,
-2.0168
],
[
0.073728,
-0.72604,
-0.245364
],
[
5.157585,
1.312447,
1.473378
],
[
-1.964596,
0.470688,
-0.500432
],
[
0.229592,
-1.164593,
0.655177
],
[
-0.116821,
-1.476017,
-0.673545
],
[
-0.84718,
-0.797868,
0.027869
],
[
1.354552,
0.099193,
-0.477224
],
[
-1.981201,
-1.731671,
-4.470923
],
[
-1.624198,
-1.655072,
-1.853902
],
[
0.850916,
2.356712,
0.396051
],
[
2.714641,
-3.422703,
-0.572616
],
[
0.215382,
3.333422,
0.488573
],
[
-0.24149,
-1.940538,
1.014957
],
[
-5.808178,
1.30591,
-0.187217
],
[
1.353035,
-0.626121,
-0.273331
],
[
0.682216,
0.196999,
1.317534
],
[
1.460025,
-1.664523,
0.556842
],
[
-2.941545,
-0.793772,
-0.383503
],
[
-0.684129,
-2.094764,
-1.381586
],
[
-0.434781,
-0.07221,
-1.905072
],
[
-1.594528,
-0.137397,
-2.023483
],
[
-1.330163,
-1.427962,
-1.201216
],
[
-1.062676,
-1.953857,
2.637079
],
[
-2.195271,
-1.197098,
-0.932469
]
] |
[] | null | null | null | null | null | null | 10.245084
| 3.184069
| null |
CO_4509123804931304903031250
|
4509123804931304903031250986070081712173375405154196527900584920580828812150244585885184252856769476355185632836831010860772061756588200111631446123867039
|
6082345871222765814443439029655654010819717816295306564540643261941730779779616740256078719678496260391173388575711747452352893379028682382400698235818773
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.79311,
2.42534,
9.22851
],
[
1.11539,
7.42515,
0.33123
],
[
4.40159,
3.45304,
2.71988
],
[
4.88409,
5.22997,
0.00366
],
[
0.2401,
9.14551,
8.26545
],
[
-0.15194,
8.47163,
5.22461
],
[
8.83957,
4.73984,
8.74259
],
[
1.43805,
3.36753,
2.6946
],
[
2.94304,
8.10983,
5.382
],
[
8.21561,
2.88811,
6.54921
],
[
2.8036,
9.68692,
0.09811
],
[
7.7776,
0.50859,
1.2775
],
[
0.57508,
1.51289,
1.24151
],
[
7.0396,
7.24762,
-0.31685
],
[
1.23716,
6.57917,
3.36891
],
[
5.56026,
3.71765,
5.51813
],
[
0.45219,
1.57867,
4.92858
],
[
3.58354,
1.16891,
5.23395
],
[
4.45655,
6.06464,
7.49472
],
[
4.85903,
0.62459,
2.49783
],
[
3.62144,
7.15198,
6.65188
],
[
9.46303,
2.46843,
5.45988
],
[
0.87242,
7.11914,
1.80671
],
[
6.46944,
0.07892,
2.62688
],
[
8.05364,
6.15164,
8.92693
],
[
5.4133,
3.31556,
9.25573
],
[
3.94505,
0.6066,
3.74081
],
[
5.19219,
4.45414,
4.06644
],
[
4.09021,
-0.25095,
6.09481
],
[
4.24911,
4.56138,
1.43458
],
[
0.29741,
2.34456,
3.35607
],
[
-0.18982,
7.1254,
4.25294
],
[
-0.17226,
8.01987,
9.37666
],
[
7.05517,
1.45742,
0.11578
],
[
2.87684,
2.89258,
3.10549
],
[
1.03506,
3.07093,
1.22723
],
[
1.21918,
4.96142,
3.24446
],
[
9.22121,
0.73396,
1.50423
],
[
2.74123,
8.01587,
0.33169
],
[
1.89503,
0.70549,
1.67159
],
[
7.53287,
8.70572,
0.29229
],
[
3.64894,
5.46838,
8.81197
],
[
4.84464,
4.69827,
6.67983
],
[
9.54216,
8.83684,
6.54184
],
[
4.37433,
0.37529,
1.01561
],
[
0.73544,
5.75707,
-0.32414
],
[
5.16767,
2.27211,
2.22902
],
[
8.53684,
3.86154,
-0.27606
],
[
4.50839,
2.48896,
5.41722
],
[
1.56429,
8.64658,
5.67608
],
[
9.57387,
0.05753,
4.61545
],
[
8.72465,
4.33683,
7.13397
],
[
1.92075,
-0.24796,
8.997
],
[
2.07368,
1.69493,
5.42129
],
[
-0.1263,
0.86365,
9.55876
],
[
7.02804,
3.30626,
5.65888
],
[
2.70581,
7.0182,
4.16633
],
[
5.72754,
7.01848,
8.2271
],
[
6.08007,
6.28301,
0.43031
],
[
7.71865,
2.01048,
7.8081
]
] |
[
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_7353"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3202529420436094586099263
|
3202529420436094586099263176005379313480623377717645777294955106197314636037541697164375449119893183267111718540987479104849997578423767705785206666569587
| 2025-04-16T18:25:21
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.971092
|
[
[
0.133863,
1.352126,
-4.957858
],
[
-1.028842,
0.373249,
-2.746845
],
[
-3.136894,
-0.904917,
-5.409908
],
[
-0.044947,
1.180407,
-1.894432
],
[
-2.420338,
-2.126179,
1.51721
],
[
2.109716,
3.248513,
3.964665
],
[
-3.634935,
1.037556,
-4.727225
],
[
-5.899882,
-1.9462,
3.337942
],
[
-2.696286,
2.172613,
-0.281157
],
[
-0.987343,
-2.563515,
-0.073848
],
[
2.46188,
-2.628412,
1.786367
],
[
-0.018795,
-2.005404,
3.470651
],
[
0.635978,
2.226307,
0.135343
],
[
-1.104828,
-2.008339,
-1.073101
],
[
0.403732,
0.377328,
0.405614
],
[
1.396354,
-0.707945,
-3.372794
],
[
-1.480268,
3.455985,
-2.649771
],
[
2.138868,
2.055911,
0.66221
],
[
-0.836636,
-5.07629,
1.109096
],
[
1.046681,
0.369187,
1.962557
],
[
1.244335,
1.924571,
0.844112
],
[
2.780338,
-1.311232,
-0.288298
],
[
-0.145352,
-1.008346,
2.158804
],
[
-4.195405,
1.358806,
-1.79432
],
[
-1.254024,
-0.547637,
0.432241
],
[
0.117231,
1.081035,
0.713931
],
[
0.369075,
0.662127,
-0.825592
],
[
3.098928,
0.038125,
6.785917
],
[
-1.485027,
0.090592,
0.790444
],
[
0.893964,
-0.332361,
0.549271
],
[
0.156364,
-0.13904,
1.658074
],
[
-0.995661,
-2.912918,
-2.341474
],
[
0.852117,
1.830875,
-0.156509
],
[
-0.840286,
-2.169866,
0.630028
],
[
3.979085,
1.132935,
0.567318
],
[
-1.172445,
-2.045273,
-1.194671
],
[
2.643038,
1.122045,
0.018015
],
[
1.326846,
-0.76453,
0.122316
],
[
0.829026,
1.176982,
-0.406593
],
[
1.497926,
-0.71282,
-0.609732
],
[
1.173274,
1.915763,
-0.442837
],
[
-0.330341,
-0.226038,
-1.84563
],
[
-0.49766,
2.149612,
2.354216
],
[
-0.299635,
0.34175,
0.49561
],
[
-2.313494,
0.949582,
-1.020312
],
[
6.047061,
2.714959,
3.230871
],
[
-0.269671,
-1.162858,
0.766889
],
[
-0.107286,
0.49809,
1.411214
],
[
1.249265,
-0.77394,
-0.967686
],
[
1.661974,
-0.665083,
-0.5798
],
[
-0.288661,
-1.887973,
-0.945391
],
[
0.036217,
1.800688,
3.783833
],
[
1.441441,
1.092712,
0.267754
],
[
-1.178078,
-1.699255,
-0.888918
],
[
0.641746,
-2.276982,
-2.28575
],
[
-2.926421,
-0.053439,
-1.379819
],
[
-2.13674,
-1.099374,
-2.335547
],
[
1.50711,
1.392213,
-0.506767
],
[
0.693295,
0.34705,
0.739223
],
[
-0.846455,
0.271069,
1.356341
]
] |
[] | null | null | null | null | null | null | 7.460126
| 2.976012
| null |
CO_1216080951898114559148571
|
12160809518981145591485715671647354849808064606996630387460202952997221282023902611078118827497978138250727612564616595178099707166216285220460917033948980
|
6392147471875429572581882509222752071853955258397150397876154255142324818730485345501162783127442742254477326807146166640727363392104059044729431267571579
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.88998,
3.00121,
9.26002
],
[
0.63958,
7.86,
0.35085
],
[
4.34205,
4.17856,
2.53167
],
[
5.07416,
5.47826,
-0.08648
],
[
-0.0008,
0.11158,
8.87678
],
[
0.02851,
9.12829,
5.41024
],
[
8.53533,
5.33427,
8.66325
],
[
1.25405,
4.30406,
2.93228
],
[
2.84492,
7.98835,
5.39245
],
[
8.33185,
3.52261,
6.59358
],
[
2.39819,
0.26996,
0.73215
],
[
7.34298,
1.04941,
1.12058
],
[
0.12108,
2.03577,
1.44915
],
[
6.35187,
7.39271,
9.13526
],
[
0.59993,
7.23785,
3.34342
],
[
5.56026,
3.71765,
5.51813
],
[
0.89676,
2.21187,
5.60564
],
[
3.66171,
1.09967,
5.36842
],
[
4.3848,
6.33748,
7.16205
],
[
4.7962,
1.23015,
2.29051
],
[
3.12906,
6.54844,
6.10817
],
[
9.69219,
2.869,
6.11708
],
[
0.19425,
7.92934,
1.88405
],
[
6.56182,
0.85835,
2.60622
],
[
7.72278,
6.77789,
8.51852
],
[
5.35657,
3.56556,
9.12213
],
[
3.92375,
1.02071,
3.75781
],
[
5.34003,
4.04091,
3.62674
],
[
3.97392,
9.2565,
5.23321
],
[
4.27054,
5.2984,
1.29728
],
[
0.91155,
3.10789,
4.11603
],
[
9.5946,
7.99063,
4.03094
],
[
9.47675,
8.38838,
8.9533
],
[
7.14596,
2.44521,
0.39233
],
[
2.75069,
4.19709,
2.84978
],
[
0.56292,
3.66051,
1.64643
],
[
0.19585,
5.60994,
3.27539
],
[
8.79234,
1.39012,
1.78095
],
[
2.16852,
8.34581,
0.3742
],
[
1.4036,
1.09221,
1.78842
],
[
6.80967,
9.34723,
-0.04439
],
[
3.79967,
5.57868,
8.60041
],
[
5.13392,
5.12148,
6.11104
],
[
9.37735,
-0.29936,
7.02922
],
[
4.09825,
0.2002,
1.23399
],
[
-0.1258,
5.82627,
9.54035
],
[
4.5997,
2.76107,
1.64966
],
[
8.31791,
4.72954,
-0.3416
],
[
4.68097,
2.40884,
5.94925
],
[
1.46228,
8.679,
6.09845
],
[
0.25002,
0.81386,
5.24192
],
[
8.67776,
5.00936,
6.94982
],
[
1.60545,
0.02449,
9.08602
],
[
2.44409,
2.01051,
6.14404
],
[
9.45043,
1.41868,
9.38248
],
[
7.23176,
3.55774,
5.4427
],
[
2.2231,
7.60247,
3.93715
],
[
5.20483,
7.49649,
7.8716
],
[
6.13156,
6.71896,
0.13962
],
[
7.55477,
2.57841,
7.73613
]
] |
[
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_9178"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3200852750105788668808067
|
3200852750105788668808067444188312072081779765717705223866471888209003549171295696481058770242039573807308111340746151461508936512139682996738851404240517
| 2025-04-16T19:01:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.580325
|
[
[
4.106067,
2.650572,
-4.529808
],
[
-2.143732,
-0.191897,
0.008508
],
[
1.401146,
-2.079142,
-1.527035
],
[
-2.557879,
2.218589,
0.315763
],
[
1.591176,
7.865404,
-5.586892
],
[
0.972849,
-2.082139,
1.125857
],
[
0.926115,
0.790297,
0.65311
],
[
-2.713562,
-3.272927,
-1.612963
],
[
-4.01336,
-0.577924,
0.865652
],
[
-4.884189,
-2.298635,
0.745328
],
[
-0.309169,
0.663189,
-4.209193
],
[
1.433015,
0.822405,
0.495904
],
[
-0.099241,
-2.099668,
0.444399
],
[
-2.840148,
1.837758,
1.602173
],
[
2.066957,
-0.769945,
4.757005
],
[
1.742201,
2.471605,
0.181736
],
[
0.968247,
0.15266,
-0.687665
],
[
-2.133752,
-1.824263,
0.328192
],
[
-3.34891,
-3.120175,
-0.001682
],
[
2.591304,
1.066712,
-3.040273
],
[
-0.235032,
1.0038,
-1.199852
],
[
-0.534158,
1.95104,
-0.092192
],
[
-0.443817,
2.20314,
-3.950752
],
[
-1.699526,
-0.01945,
-3.041107
],
[
1.274148,
0.365057,
-1.025867
],
[
-0.745733,
-0.723925,
0.259997
],
[
-1.562029,
0.233125,
4.285258
],
[
0.95842,
-1.599746,
1.624826
],
[
2.00571,
2.662513,
-0.708538
],
[
0.134339,
0.519921,
-1.098393
],
[
1.652003,
-0.768247,
1.062178
],
[
0.976254,
0.490294,
-2.751719
],
[
-2.479521,
-7.754342,
6.862558
],
[
-0.548729,
-4.465934,
3.358195
],
[
2.11657,
1.636633,
-0.57761
],
[
-0.271619,
-0.31574,
1.775039
],
[
-0.624368,
0.226117,
1.007397
],
[
1.121824,
0.376602,
-1.297879
],
[
1.492215,
0.110247,
1.219033
],
[
-2.639515,
1.606397,
1.284622
],
[
-0.877881,
-1.872428,
-1.348137
],
[
1.496976,
-1.55981,
-1.173162
],
[
0.45868,
-1.045032,
-0.294651
],
[
0.341498,
-1.031447,
-0.860981
],
[
0.839967,
-0.774617,
0.729042
],
[
-0.497704,
0.355709,
0.502538
],
[
-2.777109,
-0.345903,
1.582352
],
[
-0.738861,
-1.376629,
1.525293
],
[
-1.787305,
-0.655444,
-0.186411
],
[
-1.559846,
-1.075041,
-1.10663
],
[
0.18771,
-0.467211,
-0.961892
],
[
2.727538,
3.159286,
1.211506
],
[
2.835781,
-0.467934,
2.090356
],
[
2.0897,
0.785075,
-0.972506
],
[
-0.047377,
1.744349,
1.656933
],
[
-0.578523,
0.039064,
-2.306413
],
[
-0.612912,
0.92631,
-0.141597
],
[
4.86417,
2.81642,
1.595971
],
[
1.182761,
0.58882,
0.14931
],
[
-0.283808,
0.293614,
1.008988
]
] |
[] | null | null | null | null | null | null | 10.647655
| 3.013807
| null |
CO_5721849752937408370622344
|
5721849752937408370622344051130704338291139720352852363979342052033711687836039139673131242270908649009729490572773641992359476754304967660529087191312880
|
269271081795904840266003785096302179556559761379637685867341830184051836966612454306737178942364577032263503989158818779935856959239121433173835579352578
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.01494,
2.67514,
9.22421
],
[
1.18297,
7.51658,
0.34702
],
[
4.43521,
4.07029,
2.8383
],
[
5.29764,
5.38409,
0.1459
],
[
0.41337,
9.033,
8.28824
],
[
0.49247,
8.91509,
5.39322
],
[
8.97139,
4.8457,
8.68689
],
[
1.55253,
3.85602,
2.85564
],
[
3.3952,
7.98974,
5.26036
],
[
8.5864,
2.94472,
6.55171
],
[
3.07493,
-0.04741,
0.72019
],
[
7.72467,
0.78518,
1.25861
],
[
0.62182,
1.81296,
0.94937
],
[
7.13579,
7.53436,
-0.53726
],
[
1.17489,
6.94165,
3.34165
],
[
5.56026,
3.71765,
5.51813
],
[
0.67282,
1.82065,
5.0124
],
[
3.94647,
1.06367,
4.86933
],
[
4.59381,
6.09207,
7.53277
],
[
5.28606,
1.2711,
2.34016
],
[
3.73848,
6.92208,
6.4566
],
[
-0.16241,
2.13324,
6.39658
],
[
0.63913,
7.4698,
1.98302
],
[
6.90676,
0.79416,
2.76759
],
[
7.94847,
6.0508,
9.03962
],
[
5.81437,
3.76074,
9.25717
],
[
4.13114,
0.69169,
3.20676
],
[
5.02338,
4.74499,
4.17173
],
[
4.25246,
9.26777,
4.90091
],
[
4.39674,
4.99101,
1.51375
],
[
0.40026,
3.0475,
3.84732
],
[
0.22931,
7.33951,
4.77742
],
[
-0.03768,
8.12831,
9.33121
],
[
7.18514,
2.00824,
0.18178
],
[
2.99175,
3.23411,
3.24649
],
[
1.17904,
3.34292,
1.23233
],
[
1.43174,
5.40771,
2.82661
],
[
9.27511,
1.25511,
1.58631
],
[
2.67159,
8.10545,
0.3176
],
[
1.99594,
0.85166,
1.43838
],
[
7.58371,
9.05309,
0.12148
],
[
3.79929,
5.60489,
8.9935
],
[
5.01682,
4.72517,
6.7203
],
[
-0.3128,
9.05598,
6.82436
],
[
4.54413,
0.71074,
0.84723
],
[
0.47502,
5.52908,
9.4785
],
[
5.61589,
2.91412,
2.23088
],
[
8.77716,
4.18703,
-0.36622
],
[
5.07444,
2.16791,
5.34437
],
[
2.10311,
8.89986,
5.85907
],
[
0.07424,
0.29221,
4.8764
],
[
8.84762,
4.35943,
7.14744
],
[
2.05797,
-0.46487,
8.91413
],
[
2.28638,
1.46501,
5.29392
],
[
-0.12489,
0.74062,
9.33629
],
[
7.18109,
3.48933,
5.76101
],
[
2.78695,
7.1457,
3.93685
],
[
5.62537,
7.06559,
8.11232
],
[
6.21539,
6.66823,
0.57829
],
[
7.63521,
2.11586,
7.70355
]
] |
[
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_3300"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3203211923617562352233899
|
3203211923617562352233899650524860682234358946365769258877457965232460942233906816456193007495662360209611248882304904154324379985052099226473486097716476
| 2025-04-16T18:55:55
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.798896
|
[
[
1.089644,
2.636272,
1.383127
],
[
-1.67087,
-2.759624,
1.18375
],
[
-1.974483,
-1.101546,
1.634394
],
[
-1.228492,
-2.852259,
-3.395625
],
[
-1.126666,
3.578092,
-4.633969
],
[
2.773156,
-1.18176,
1.890228
],
[
-0.246792,
-0.800905,
0.529161
],
[
1.97472,
2.092409,
-0.519888
],
[
0.07635,
2.281419,
3.735879
],
[
2.205269,
0.782633,
4.459282
],
[
-0.347115,
2.43586,
-2.125217
],
[
0.90914,
2.217674,
0.085384
],
[
3.377157,
-1.151671,
-0.633018
],
[
1.583204,
-0.497899,
-0.895598
],
[
-0.60227,
-1.614704,
-0.566143
],
[
-4.874678,
3.130355,
2.041018
],
[
-4.789242,
-2.32367,
0.759759
],
[
-2.018946,
-2.021531,
-2.02268
],
[
-2.373159,
-2.341915,
-2.330003
],
[
-0.585113,
-0.841046,
3.605812
],
[
0.900407,
-0.906968,
0.502965
],
[
-0.855874,
1.075332,
1.124335
],
[
-0.275155,
1.320771,
-2.575573
],
[
-1.712179,
1.640929,
-1.090162
],
[
-1.404012,
-0.031881,
-1.212875
],
[
-0.68806,
-0.893633,
-0.199652
],
[
1.973678,
-1.053361,
0.929961
],
[
0.968633,
0.084611,
0.774981
],
[
-0.294142,
-0.189724,
-1.512582
],
[
-0.326845,
0.148925,
0.956645
],
[
-0.698042,
1.434469,
-2.054922
],
[
0.233748,
0.204384,
1.293772
],
[
-0.271403,
-4.420326,
2.747425
],
[
0.071329,
-3.53548,
3.413883
],
[
-0.671338,
0.296383,
-0.88602
],
[
-0.370237,
2.824827,
0.501922
],
[
0.229168,
-1.182562,
-1.871888
],
[
-2.014858,
-0.73297,
-0.745688
],
[
1.245349,
-0.061943,
1.079301
],
[
0.186752,
-1.206754,
-0.88846
],
[
0.461486,
0.877359,
-0.800446
],
[
1.172652,
-0.278869,
-0.204763
],
[
0.140028,
-1.247682,
-1.359622
],
[
0.866849,
0.362949,
0.299108
],
[
-1.672273,
-0.884241,
-0.796501
],
[
-0.265849,
1.654179,
1.250739
],
[
0.100818,
0.877996,
-1.301423
],
[
-0.642408,
0.01955,
0.047663
],
[
2.344584,
1.555579,
0.467814
],
[
-1.265987,
-0.616262,
-0.202327
],
[
-1.040288,
1.454192,
-1.647365
],
[
-0.504028,
-0.581957,
-1.186695
],
[
0.328262,
-1.310494,
0.23686
],
[
6.927135,
0.7064,
1.821625
],
[
-0.44206,
-1.114036,
2.135528
],
[
-0.042062,
-0.765575,
-1.282729
],
[
0.995691,
0.416322,
-1.616214
],
[
1.171816,
0.883206,
2.50661
],
[
1.938196,
3.339396,
2.153957
],
[
1.052278,
0.161162,
-4.986302
]
] |
[] | null | null | null | null | null | null | 7.197397
| 2.716954
| null |
CO_7595318556078435610001002
|
7595318556078435610001002137860185163144072014851261656903009631926678318255663116858806710272319536469034429904935364289992170092980959317355187574198113
|
7312425515062594774566721206426197759998049780226568743316453450827742138015328905498067400848534769550735948851652927854943318287502626373873103141065302
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.94302,
3.40401,
-0.16796
],
[
0.27663,
7.68646,
0.95681
],
[
3.91595,
4.1428,
2.86825
],
[
4.66664,
5.69532,
0.37045
],
[
0.08184,
-0.34799,
9.74385
],
[
-0.24527,
8.74865,
6.19374
],
[
8.83101,
5.51751,
-0.56003
],
[
0.80264,
3.84119,
3.87607
],
[
2.66295,
8.08595,
5.69387
],
[
7.80813,
2.936,
7.03927
],
[
2.24848,
-0.11566,
1.79133
],
[
6.94223,
0.8352,
1.7026
],
[
9.78021,
1.79122,
1.44221
],
[
6.5437,
7.70032,
-0.10707
],
[
0.35312,
6.90294,
4.17802
],
[
5.56026,
3.71765,
5.51813
],
[
0.37943,
1.79562,
6.05143
],
[
3.36824,
1.4088,
5.81439
],
[
4.5623,
6.24288,
7.59581
],
[
4.4584,
1.28264,
2.84996
],
[
3.65656,
7.12659,
6.52071
],
[
9.09371,
1.99928,
6.65715
],
[
0.04412,
7.0913,
2.60297
],
[
6.07927,
0.79199,
3.13238
],
[
8.01069,
6.85525,
0.14845
],
[
5.93521,
4.69315,
0.03313
],
[
3.26981,
1.44002,
4.10204
],
[
5.08445,
4.27069,
4.02236
],
[
3.59237,
-0.17047,
6.32364
],
[
3.78606,
5.12876,
1.57912
],
[
0.19104,
2.78802,
4.89436
],
[
9.20679,
7.57735,
4.70402
],
[
9.53757,
9.06388,
-0.06912
],
[
6.46826,
2.08555,
0.55283
],
[
2.50981,
4.08066,
3.79003
],
[
0.45936,
3.16782,
2.41572
],
[
0.2592,
5.29933,
4.59477
],
[
8.46312,
1.33896,
2.22942
],
[
1.82388,
8.10084,
0.95718
],
[
1.09145,
0.84269,
2.54273
],
[
6.73382,
9.108,
0.63083
],
[
3.54315,
5.57026,
8.80677
],
[
5.25099,
4.99718,
6.72014
],
[
9.18179,
8.89066,
7.35989
],
[
3.87701,
0.02244,
2.05828
],
[
0.31274,
6.25005,
-0.02445
],
[
4.29099,
2.7062,
2.18754
],
[
8.38761,
4.16839,
0.32872
],
[
4.50429,
2.48829,
6.04424
],
[
1.39023,
8.45706,
6.67338
],
[
0.11582,
0.21125,
5.79631
],
[
8.32458,
4.39475,
7.83571
],
[
2.03288,
0.47931,
0.16606
],
[
1.84057,
1.82174,
6.38848
],
[
9.87912,
1.72856,
-0.25858
],
[
7.10424,
3.43324,
5.70328
],
[
1.8909,
7.30641,
4.52739
],
[
5.77293,
7.13101,
8.15556
],
[
5.28534,
7.06129,
0.66951
],
[
6.85146,
2.27058,
8.31783
]
] |
[
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_3602"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3203907347936935847183737
|
3203907347936935847183737053703208481584047082486286228251205561826134634991247068120907430288433379026896076056636251302777732947737432761432753319518869
| 2025-04-16T19:57:31
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.951802
|
[
[
5.158916,
-0.163301,
4.233742
],
[
0.659259,
-4.696907,
4.850807
],
[
-1.006909,
1.737,
4.841717
],
[
-0.086299,
-0.961938,
-0.763488
],
[
2.815404,
-0.016797,
1.960002
],
[
-0.743237,
0.377036,
-1.138185
],
[
1.707479,
-2.607626,
0.341182
],
[
0.513167,
-6.0879,
-1.775726
],
[
-1.90176,
0.330313,
-1.864991
],
[
-0.589021,
-4.148769,
-0.703943
],
[
1.11493,
2.871671,
0.952488
],
[
0.992354,
-3.436085,
-0.97853
],
[
0.81995,
5.663388,
-2.840995
],
[
4.190657,
3.115451,
2.644591
],
[
-0.121417,
0.048419,
3.335122
],
[
-0.613079,
-0.818547,
-1.400886
],
[
3.053249,
-1.40716,
-0.266056
],
[
1.037934,
0.779927,
-3.296979
],
[
-1.03603,
-4.694457,
-1.964354
],
[
-3.746192,
1.502672,
4.117485
],
[
-2.062186,
2.01069,
-1.312733
],
[
-1.884449,
3.794891,
2.111186
],
[
-0.565321,
3.094953,
-3.386318
],
[
-0.306988,
0.394562,
0.5495
],
[
-2.896733,
2.407486,
-1.895017
],
[
-1.988821,
1.842693,
-0.03719
],
[
2.374211,
-0.119318,
1.564818
],
[
-1.394846,
-1.218779,
-1.404506
],
[
0.592185,
-0.669988,
-0.052678
],
[
1.607172,
0.170989,
-2.835471
],
[
-0.13623,
3.982958,
-3.042867
],
[
0.092619,
-1.58326,
-1.98162
],
[
-1.668718,
0.432784,
-0.986972
],
[
-2.383374,
3.974685,
-2.705295
],
[
-2.216434,
0.333894,
-0.007719
],
[
2.14799,
-2.383839,
1.106797
],
[
-0.904334,
2.954345,
1.573416
],
[
-0.117039,
-0.904626,
3.561795
],
[
-0.538569,
-3.256354,
-0.572018
],
[
-0.054442,
-0.656977,
-0.347329
],
[
-0.767177,
-1.573888,
-1.172455
],
[
-1.014837,
0.114654,
1.877714
],
[
0.512177,
1.222284,
2.075325
],
[
-2.366949,
-1.211851,
-0.217666
],
[
0.484162,
0.192068,
-0.908708
],
[
-1.317412,
1.30263,
-1.301615
],
[
1.430617,
-3.806668,
-1.806352
],
[
-1.141515,
-0.671936,
-1.083961
],
[
-0.22525,
-0.726474,
-0.261665
],
[
1.956634,
-0.57402,
-0.777057
],
[
1.218172,
0.315466,
-1.485036
],
[
0.713408,
1.46331,
1.232228
],
[
-1.43417,
1.395375,
0.285173
],
[
-0.957948,
-0.939391,
1.596509
],
[
0.734249,
1.048638,
1.814123
],
[
-0.11339,
0.721583,
-0.923781
],
[
1.106652,
0.557335,
1.067786
],
[
3.018643,
0.799996,
0.467763
],
[
-2.140487,
-2.078156,
1.289499
],
[
0.378114,
0.454458,
-1.971351
]
] |
[] | null | null | null | null | null | null | 6.784238
| 3.134289
| null |
CO_9095212904936430558376916
|
9095212904936430558376916768471820411910959826033858612057121033287606442418251448150307427551881558238053800907197275235194945087519920600295868028747500
|
12548480264047611319069965265449217632434231456637471510403568249725799387417731146737928302001650657325194551205970720504789731307666218839060172691825739
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.01845,
3.10554,
-0.43075
],
[
1.05716,
7.3429,
0.44122
],
[
4.29684,
3.98566,
2.73928
],
[
5.06451,
5.53735,
0.47601
],
[
0.07378,
9.05687,
8.49423
],
[
0.28916,
8.57826,
5.70118
],
[
9.23178,
5.28218,
-0.60523
],
[
1.12896,
3.63604,
3.44573
],
[
3.15292,
8.00816,
5.62781
],
[
8.13917,
3.01659,
7.00957
],
[
2.64149,
9.47783,
0.21952
],
[
7.42175,
0.59461,
1.54751
],
[
0.2608,
1.16789,
1.67691
],
[
7.02378,
7.39215,
-0.31561
],
[
1.05394,
6.71759,
3.57887
],
[
5.56026,
3.71765,
5.51813
],
[
0.24348,
1.55935,
5.67168
],
[
3.51199,
1.18376,
5.29113
],
[
4.79148,
6.13057,
7.55194
],
[
4.82177,
1.10796,
2.19719
],
[
4.08759,
7.15173,
6.6151
],
[
9.24832,
1.73294,
6.50759
],
[
0.64933,
7.07033,
2.12911
],
[
6.29564,
0.63937,
2.68453
],
[
8.508,
6.53955,
0.06809
],
[
5.92509,
4.07982,
0.16178
],
[
3.6173,
0.9816,
3.48424
],
[
5.46556,
4.34732,
3.98037
],
[
3.89163,
-0.29785,
5.87491
],
[
4.06811,
5.3404,
1.85222
],
[
0.25214,
2.64305,
4.56947
],
[
0.00679,
7.24622,
4.87472
],
[
-0.06361,
7.60215,
9.24288
],
[
7.31564,
1.69615,
0.4766
],
[
2.8785,
3.59076,
3.49747
],
[
0.3105,
2.94753,
2.03828
],
[
0.83148,
5.11762,
3.39449
],
[
8.96361,
0.5523,
1.91962
],
[
2.53275,
8.02657,
0.79727
],
[
1.743,
0.59058,
1.79257
],
[
7.31016,
8.92051,
0.26031
],
[
4.16068,
5.28073,
8.7927
],
[
5.01184,
4.91281,
6.4134
],
[
9.61557,
9.09083,
6.66176
],
[
4.23593,
0.19373,
1.02037
],
[
0.88433,
5.66084,
0.1182
],
[
4.69791,
2.75826,
1.89606
],
[
8.48798,
4.01594,
0.09873
],
[
4.58755,
2.38878,
5.74584
],
[
1.73602,
8.41277,
6.34588
],
[
-0.1874,
0.02579,
5.30365
],
[
8.72678,
4.34442,
7.64189
],
[
1.8229,
9.03662,
8.60049
],
[
2.01017,
1.61784,
5.66309
],
[
9.83975,
0.8876,
-0.39057
],
[
7.11644,
3.29001,
5.80182
],
[
2.52822,
7.17986,
4.19845
],
[
5.97992,
6.94545,
8.13922
],
[
6.03829,
6.82316,
0.77219
],
[
7.04636,
2.16043,
8.02344
]
] |
[
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_1209"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3201170279516333111232970
|
3201170279516333111232970036009742061655519149974236822792232748716450190682813404373335854723171734823263354849992764448915740024469165785079891258106898
| 2025-04-16T17:42:29
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.801384
|
[
[
-1.741831,
-0.140682,
-1.901568
],
[
1.620784,
0.104851,
0.351295
],
[
-1.983478,
-1.35365,
2.300052
],
[
1.839926,
0.425959,
-5.551093
],
[
-1.281776,
-1.065116,
-0.185951
],
[
-2.51481,
-0.58145,
-0.764358
],
[
-3.831474,
-2.353992,
-3.079986
],
[
1.891648,
3.17575,
-0.752839
],
[
-2.127898,
0.053225,
-2.832827
],
[
2.011587,
0.612209,
-0.654165
],
[
2.129061,
4.202912,
0.940511
],
[
-0.153726,
-0.212295,
3.193209
],
[
-3.262134,
1.967026,
-0.592104
],
[
0.180798,
-3.005695,
-1.524823
],
[
-0.388515,
2.415505,
0.841371
],
[
-1.733758,
-0.957785,
-0.621234
],
[
1.542401,
-0.930583,
-1.675765
],
[
1.742737,
-1.011915,
-2.237481
],
[
1.690224,
-2.446083,
3.447126
],
[
4.475859,
0.557102,
-4.745209
],
[
0.577528,
-1.638659,
0.744216
],
[
0.21271,
0.262609,
1.118808
],
[
1.32425,
-1.550037,
0.700601
],
[
-1.386124,
-0.097369,
0.582553
],
[
1.763255,
0.68636,
0.81669
],
[
-1.826036,
1.895252,
0.705567
],
[
-2.669197,
-0.952163,
6.99081
],
[
1.18159,
-0.598056,
1.805855
],
[
-1.006454,
2.698551,
1.373671
],
[
-0.476241,
-0.064208,
0.6727
],
[
-0.213163,
-1.831586,
1.722623
],
[
0.57472,
-0.875968,
0.138931
],
[
1.247534,
1.425646,
-1.129099
],
[
1.530406,
-0.667338,
-0.538694
],
[
1.053954,
-0.577856,
-1.215611
],
[
-0.432853,
0.171242,
-0.962629
],
[
0.073996,
-2.000534,
-1.33616
],
[
-1.438503,
-0.702855,
-2.198968
],
[
-1.669146,
-5.222204,
0.860548
],
[
1.783814,
-1.12494,
1.208489
],
[
1.012828,
3.213507,
1.885374
],
[
2.070922,
0.907729,
0.892226
],
[
-1.100889,
2.207918,
-1.309253
],
[
0.24246,
0.074616,
2.049686
],
[
-0.779072,
-1.533478,
-1.216782
],
[
-0.133019,
0.496726,
0.50261
],
[
0.607476,
0.749278,
-1.246534
],
[
1.507292,
0.535826,
0.204869
],
[
-0.073891,
2.448918,
0.069277
],
[
1.855082,
-0.841532,
-0.601063
],
[
-0.340629,
4.26129,
0.310695
],
[
0.397901,
-0.809653,
2.103643
],
[
-0.65889,
0.311566,
-2.5896
],
[
-1.748672,
-0.500454,
-0.152018
],
[
0.403779,
1.146974,
1.000044
],
[
-0.910351,
-1.17217,
-1.451245
],
[
0.650448,
1.291977,
1.320801
],
[
-1.244906,
-1.739463,
-0.720957
],
[
-1.172665,
0.60436,
0.636968
],
[
-0.882378,
-0.322104,
2.278842
]
] |
[] | null | null | null | null | null | null | 7.543385
| 2.710034
| null |
CO_1214284003906946451606226
|
12142840039069464516062264420621813795898493336205805178578581105828858661782051028249791157007702584110258777318357609882758600338729788420337439120644766
|
8337455638573047671270824001651158910985596955291949462176023618243910639773600881517226498758472690212059821369228106217444505009823741369312954690006302
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.80418,
2.98308,
9.39847
],
[
0.39327,
7.55898,
0.84011
],
[
3.82515,
4.29324,
2.73116
],
[
4.77534,
5.53392,
0.26057
],
[
-0.19419,
9.24369,
8.74128
],
[
0.30144,
8.66833,
5.88818
],
[
8.69088,
5.21136,
8.94115
],
[
0.74496,
3.82036,
3.47157
],
[
2.83265,
7.92307,
5.37198
],
[
8.13667,
3.34494,
6.73917
],
[
2.09869,
9.53045,
0.73493
],
[
7.09896,
0.86775,
1.04212
],
[
-0.07296,
1.48389,
1.72317
],
[
6.13097,
7.18549,
9.20072
],
[
0.29533,
6.80259,
3.72702
],
[
5.56026,
3.71765,
5.51813
],
[
0.62416,
1.75759,
5.86982
],
[
3.62644,
1.20878,
5.49634
],
[
4.24067,
6.04624,
7.23286
],
[
4.33267,
1.39964,
2.54593
],
[
3.69654,
6.71135,
5.87332
],
[
9.23993,
2.16627,
6.19475
],
[
9.67491,
7.50848,
1.93551
],
[
5.95791,
1.00048,
2.25552
],
[
7.29791,
6.12245,
8.6501
],
[
5.75245,
4.25811,
-0.27557
],
[
3.59398,
1.62149,
3.83384
],
[
4.87647,
4.31237,
4.00808
],
[
3.7458,
9.14204,
4.77303
],
[
3.97261,
5.45652,
1.61398
],
[
0.62713,
2.80067,
4.6282
],
[
9.47738,
7.54721,
4.57593
],
[
9.57117,
8.3719,
-0.62635
],
[
6.71227,
2.15877,
0.17869
],
[
2.28062,
4.45165,
3.43328
],
[
0.47384,
2.96959,
2.12191
],
[
-0.08505,
5.2515,
3.8963
],
[
8.49194,
1.17079,
2.10479
],
[
2.02054,
8.02432,
0.82881
],
[
0.92436,
0.36598,
2.14041
],
[
6.88408,
9.20613,
-0.34882
],
[
3.36059,
5.36776,
8.6025
],
[
5.03028,
4.49576,
6.87267
],
[
9.39,
9.07952,
6.77078
],
[
3.5981,
0.29758,
1.70058
],
[
0.4728,
6.07849,
0.12645
],
[
3.97127,
2.88389,
1.93957
],
[
8.37305,
4.50358,
-0.06219
],
[
5.1045,
1.90752,
5.79737
],
[
1.70491,
8.28407,
6.56015
],
[
0.64586,
0.08039,
5.37686
],
[
8.90707,
4.71099,
7.29201
],
[
1.45174,
-0.3175,
9.69901
],
[
2.36331,
1.84089,
6.32749
],
[
9.48943,
1.17986,
-0.29445
],
[
7.19018,
3.97685,
5.57302
],
[
1.88833,
7.15767,
4.02325
],
[
5.18748,
7.34175,
7.86374
],
[
5.85446,
6.77505,
0.42577
],
[
7.18071,
2.61688,
7.77583
]
] |
[
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_6652"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3206574910168702645362719
|
3206574910168702645362719705975431637123499210225538159908556144314946665662428228968896163626821197269118949827907715494104745212965247030715757181621531
| 2025-04-16T20:19:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.227299
|
[
[
-2.977256,
2.074769,
8.086424
],
[
0.725775,
-0.595002,
2.088742
],
[
-3.009428,
-2.684282,
-1.991213
],
[
2.685927,
2.97961,
-4.56157
],
[
-0.358929,
-3.169822,
2.30838
],
[
-1.959644,
4.253677,
-1.107146
],
[
-1.462235,
4.199595,
1.181952
],
[
2.411332,
-3.095714,
0.031601
],
[
3.565078,
-0.452463,
0.180212
],
[
-0.933936,
-0.80185,
0.875713
],
[
2.470696,
-3.786233,
2.923578
],
[
1.436636,
-1.598194,
-0.824126
],
[
-1.760786,
-3.58084,
1.366847
],
[
4.524898,
2.403193,
3.581582
],
[
-1.852627,
0.591151,
-3.041326
],
[
1.402888,
6.052436,
1.299417
],
[
-4.091017,
0.119406,
-4.50107
],
[
-0.722585,
-1.677157,
2.107212
],
[
0.535691,
1.925431,
-0.97739
],
[
-1.421141,
-0.190208,
-4.082919
],
[
-0.254408,
0.098033,
1.315105
],
[
4.579127,
-2.642537,
-1.051757
],
[
0.926693,
-0.732708,
0.188388
],
[
-0.065028,
0.402659,
-0.135788
],
[
1.762783,
-1.300757,
-1.361192
],
[
-3.177736,
1.355239,
0.517133
],
[
0.539846,
-0.140403,
0.484242
],
[
2.143645,
-0.722981,
0.337145
],
[
-0.292881,
0.336478,
-1.623278
],
[
-0.407412,
-1.751732,
3.935875
],
[
0.587147,
0.283939,
0.696273
],
[
0.1546,
-2.347657,
-2.596848
],
[
-0.615954,
1.843252,
-1.566877
],
[
1.125192,
0.212156,
-1.333096
],
[
-1.449726,
-0.141594,
-0.966975
],
[
-0.136152,
0.158663,
0.906697
],
[
-0.301825,
2.260482,
0.10968
],
[
1.460789,
2.075563,
-0.2224
],
[
-3.070423,
1.614972,
0.218213
],
[
-1.198218,
2.019554,
0.728562
],
[
-1.114965,
-1.849378,
-2.514962
],
[
-1.240571,
-1.896677,
1.337618
],
[
-0.161933,
-2.452545,
-1.394651
],
[
2.29175,
0.713432,
1.567191
],
[
0.320397,
0.776005,
0.891173
],
[
-1.473381,
-0.576379,
0.183272
],
[
0.449557,
2.909998,
2.049797
],
[
1.148898,
-2.196016,
-0.544981
],
[
-2.081142,
-2.061986,
0.68978
],
[
0.009742,
-1.037497,
0.400526
],
[
0.345613,
-0.045637,
1.551338
],
[
0.710015,
1.626947,
2.885782
],
[
-1.332136,
0.982213,
-4.190392
],
[
3.640735,
0.266281,
0.330671
],
[
-0.60205,
2.210677,
-0.05108
],
[
-0.324526,
-1.257356,
0.252804
],
[
1.029984,
1.017009,
1.800594
],
[
-2.17911,
0.79136,
-3.128435
],
[
-1.915035,
-2.622987,
1.384375
],
[
0.965514,
-1.16039,
-7.021738
]
] |
[] | null | null | null | null | null | null | 8.86335
| 3.194246
| null |
CO_6975699112339065709892359
|
6975699112339065709892359078095161914032617789380169165298822530047063795081082206310313742150922315031565077321271234652776852700018287794179420090595011
|
4255545493684635415546936130328157543326557372452321269577326424322746188452506482968692820583232257762990840993832167914677674876632488622392164427628414
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.58421,
3.37807,
-0.1435
],
[
1.20789,
7.41543,
0.86688
],
[
4.12354,
4.15695,
2.80493
],
[
5.17184,
5.45683,
0.36543
],
[
0.40594,
-0.35162,
9.45994
],
[
0.1768,
8.69782,
6.37654
],
[
8.83426,
5.06019,
9.26105
],
[
1.01981,
3.96679,
3.70411
],
[
2.82447,
8.25712,
5.95829
],
[
8.01296,
3.33263,
7.04421
],
[
2.71277,
-0.08606,
1.44907
],
[
7.31048,
1.04397,
2.08215
],
[
0.36839,
1.69723,
1.99238
],
[
6.80285,
7.75039,
-0.08049
],
[
0.76023,
6.90292,
4.20683
],
[
5.56026,
3.71765,
5.51813
],
[
0.62829,
1.97453,
6.29872
],
[
3.53708,
1.54259,
5.96553
],
[
4.85642,
6.19656,
7.54846
],
[
4.68188,
1.25006,
3.22716
],
[
3.93729,
7.14574,
6.45829
],
[
9.3456,
2.67022,
6.63803
],
[
0.54873,
7.32569,
2.53435
],
[
6.2969,
1.14006,
3.45826
],
[
8.28631,
7.01317,
0.00754
],
[
6.29847,
4.3613,
-0.26799
],
[
3.50757,
1.40641,
4.36008
],
[
5.01241,
4.4053,
4.12417
],
[
3.69315,
-0.01732,
6.60364
],
[
3.99686,
5.0266,
1.30013
],
[
0.60272,
2.71509,
4.72161
],
[
-0.25676,
7.54194,
5.42983
],
[
0.55552,
8.56258,
-0.03424
],
[
7.03004,
2.37331,
1.13821
],
[
2.69388,
4.30396,
3.65263
],
[
0.70709,
3.28011,
2.18999
],
[
0.38609,
5.28108,
4.31343
],
[
8.93958,
0.97127,
2.3918
],
[
2.85332,
7.85718,
0.89749
],
[
1.54718,
0.5139,
2.40213
],
[
7.0292,
9.31128,
0.95366
],
[
4.13297,
5.61773,
8.8374
],
[
5.50839,
5.12865,
6.56656
],
[
9.20917,
8.9678,
7.2672
],
[
4.18512,
0.06734,
2.15906
],
[
0.84458,
6.04717,
-0.0182
],
[
4.30643,
2.52554,
2.17638
],
[
8.59349,
4.58544,
0.43807
],
[
4.85778,
2.51839,
6.24177
],
[
1.64223,
8.58011,
7.03345
],
[
0.28238,
0.36699,
5.95115
],
[
8.40919,
4.76017,
7.62596
],
[
2.45444,
0.51521,
0.03583
],
[
2.12058,
2.10955,
6.74621
],
[
0.04717,
1.30885,
0.41259
],
[
7.18129,
3.54585,
5.6448
],
[
2.21191,
7.54691,
4.54415
],
[
6.14185,
7.03623,
8.29949
],
[
5.88045,
6.91278,
0.8864
],
[
7.65881,
2.30716,
8.45468
]
] |
[
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_7231"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3204585566306291112367691
|
3204585566306291112367691879902661775482610800126332321111410241409332142292197702622778384509148895214582274727199736949781910309703860572779587992839645
| 2025-04-16T17:30:38
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.99523
|
[
[
1.114039,
0.280474,
1.522178
],
[
4.10746,
1.844884,
-1.209029
],
[
-1.504003,
1.45433,
2.436609
],
[
-1.731667,
3.073375,
0.599276
],
[
0.185252,
0.569208,
0.013104
],
[
0.608701,
3.851751,
4.446346
],
[
-0.318894,
-4.325119,
0.914427
],
[
-0.520456,
0.617612,
1.464402
],
[
-1.802541,
-5.836893,
2.80078
],
[
2.455924,
0.75346,
0.675249
],
[
-1.730134,
0.09103,
0.10945
],
[
1.897489,
2.580976,
-0.838248
],
[
3.06694,
-0.181151,
-1.174656
],
[
-0.867334,
-2.505165,
-2.360397
],
[
-0.624223,
0.768852,
2.610161
],
[
2.942937,
-0.933877,
-3.980169
],
[
-4.426161,
-1.397215,
1.602887
],
[
1.333326,
4.438822,
-4.074351
],
[
-1.168211,
1.360059,
-0.485839
],
[
-1.182716,
-2.912329,
0.709686
],
[
-0.744284,
1.326789,
-0.769785
],
[
-0.60209,
2.101043,
0.504442
],
[
0.290653,
-0.253376,
-1.187163
],
[
-0.425867,
0.812793,
0.988343
],
[
-0.698941,
1.862132,
0.784923
],
[
-0.757771,
-0.002843,
2.181547
],
[
0.053714,
-1.038442,
2.579875
],
[
-2.219353,
0.190925,
-0.570124
],
[
3.028139,
0.190755,
-0.023634
],
[
1.959312,
1.795199,
-2.843472
],
[
0.382285,
1.893323,
-1.124662
],
[
0.592189,
-3.909314,
-2.662439
],
[
0.367526,
1.310965,
-2.109407
],
[
-0.2219,
-1.255281,
0.098188
],
[
0.579568,
-1.12224,
-0.433337
],
[
0.506702,
1.478168,
-0.454183
],
[
0.372884,
-1.797356,
-1.996398
],
[
-3.309152,
-0.011354,
-1.324948
],
[
-2.536044,
0.872399,
-1.685041
],
[
-1.901211,
1.231138,
-0.577379
],
[
0.071001,
-0.126267,
0.284453
],
[
3.018823,
-2.881185,
-0.710964
],
[
0.586124,
0.28303,
1.469129
],
[
0.929275,
-1.237734,
-0.872684
],
[
1.283887,
-1.396786,
-1.576809
],
[
0.009786,
1.792399,
2.635124
],
[
0.769248,
1.472392,
-0.821351
],
[
0.073574,
0.519956,
-1.477743
],
[
-2.394691,
-1.91593,
1.60699
],
[
-0.851985,
-0.794148,
-2.244521
],
[
-0.087122,
-1.685183,
0.601117
],
[
-1.560505,
-2.096652,
-0.720074
],
[
-1.277521,
-2.943891,
2.856081
],
[
2.607478,
1.222668,
1.519509
],
[
-0.221653,
-0.332285,
2.928868
],
[
0.573324,
1.213119,
0.558166
],
[
-0.358964,
0.654769,
-0.483314
],
[
1.102552,
0.686033,
1.748711
],
[
-0.988917,
-1.307323,
-2.721489
],
[
0.144846,
-0.407395,
0.251375
]
] |
[] | null | null | null | null | null | null | 6.720331
| 2.766251
| null |
CO_7669267120703220494721926
|
7669267120703220494721926590742620860405488623327986813658413190541161813737729863775212341305660210097117088292829816823525096750104043171909907618552335
|
6096202031258081265174444178346635892446788183868859060475620611016356353887628152113819909575139928997337234941853429934078937571381037901893752884359658
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.57154,
2.96316,
8.89018
],
[
1.32853,
7.38423,
0.16848
],
[
4.75076,
3.96281,
2.44177
],
[
5.79916,
5.52657,
-0.03897
],
[
0.73545,
9.28776,
7.894
],
[
0.32468,
8.85036,
5.10712
],
[
9.33543,
5.2847,
8.1236
],
[
1.48902,
3.832,
2.62429
],
[
3.06604,
8.09918,
5.31637
],
[
8.58105,
3.13551,
6.13275
],
[
3.17873,
9.63807,
-0.12209
],
[
8.01974,
0.72388,
0.89222
],
[
0.7229,
1.47085,
0.91357
],
[
7.02326,
7.20245,
9.0721
],
[
1.0229,
6.86117,
3.21556
],
[
5.56026,
3.71765,
5.51813
],
[
1.14576,
1.8561,
4.91076
],
[
4.11298,
1.06479,
5.12221
],
[
4.6584,
6.03031,
7.38406
],
[
5.42839,
1.2367,
2.11179
],
[
3.838,
6.99621,
6.32421
],
[
-0.1982,
2.191,
5.89974
],
[
0.7076,
7.27987,
1.69112
],
[
6.9346,
0.56841,
2.06697
],
[
8.34364,
6.45986,
8.40826
],
[
6.1749,
3.95265,
8.75137
],
[
4.46209,
1.14778,
3.41738
],
[
5.56878,
4.14662,
3.86893
],
[
3.81097,
9.41079,
5.10898
],
[
4.97839,
5.11469,
1.36688
],
[
0.92538,
2.68733,
3.63439
],
[
-0.19428,
7.72145,
4.20089
],
[
0.35062,
8.10977,
9.23032
],
[
7.87974,
2.31342,
0.1329
],
[
3.08256,
4.191,
2.7093
],
[
0.902,
3.0569,
1.30519
],
[
0.84624,
5.27382,
3.44179
],
[
9.62966,
0.67431,
1.50522
],
[
3.03364,
7.98872,
0.46585
],
[
2.16384,
0.6719,
1.36579
],
[
7.63783,
9.3411,
-0.74277
],
[
4.04713,
5.89399,
8.95595
],
[
4.63754,
4.67781,
6.36985
],
[
9.58243,
9.26404,
6.22732
],
[
4.59387,
0.4687,
0.99229
],
[
0.89555,
5.56797,
8.90576
],
[
5.29441,
2.71308,
1.62896
],
[
8.74061,
4.07004,
9.28766
],
[
5.33216,
2.11329,
5.55065
],
[
1.70707,
8.52481,
6.19511
],
[
0.72416,
0.31213,
4.60633
],
[
9.41137,
4.65654,
6.62891
],
[
2.55829,
-0.00406,
8.66462
],
[
2.63865,
1.72068,
5.29818
],
[
0.17541,
0.90341,
9.10936
],
[
7.23339,
3.53037,
5.34529
],
[
2.46942,
7.30439,
3.98144
],
[
6.06247,
6.80631,
7.62749
],
[
6.86431,
6.92799,
0.53835
],
[
7.89904,
2.3852,
7.42432
]
] |
[
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_3197"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3204662409262784564356091
|
3204662409262784564356091993118223316947336018838537001510009826246780262040330511140732456743165172257132020471618922924432070219711666870190086975646604
| 2025-04-16T18:36:58
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.002276
|
[
[
-1.716647,
-0.504245,
3.234646
],
[
-1.873251,
-3.426784,
0.551062
],
[
-2.131335,
-1.138982,
0.210484
],
[
-2.500926,
3.390343,
-1.168777
],
[
-1.448434,
0.708766,
0.049786
],
[
1.543483,
-1.122992,
1.693376
],
[
0.721822,
0.727814,
-0.024602
],
[
5.149317,
5.493253,
-1.209499
],
[
0.993525,
2.65499,
5.675408
],
[
0.748456,
1.656956,
1.063715
],
[
3.306774,
2.573448,
3.230506
],
[
-1.37231,
1.516214,
2.065364
],
[
4.336846,
-2.786208,
-2.134238
],
[
-0.217964,
-1.681172,
2.299868
],
[
-1.135177,
-1.64456,
-0.937417
],
[
-4.511745,
3.056604,
0.708039
],
[
-1.660721,
2.596077,
-1.192566
],
[
-0.62177,
-0.972257,
-1.917859
],
[
-1.106666,
-3.463833,
-1.132911
],
[
2.059591,
-4.206271,
1.306624
],
[
-0.926568,
1.05882,
-1.730193
],
[
0.342399,
0.64519,
0.26496
],
[
0.402332,
0.29404,
-1.416154
],
[
-0.766988,
2.050761,
-1.753414
],
[
-1.039828,
-1.348903,
-1.717262
],
[
3.753377,
-5.283152,
-1.579471
],
[
0.081415,
-0.324252,
2.71633
],
[
1.695492,
-0.160202,
2.069622
],
[
-0.68002,
-1.190492,
-1.409222
],
[
-0.416357,
-1.392323,
2.246805
],
[
-2.221217,
-5.324102,
5.163693
],
[
0.387479,
-0.272905,
1.647767
],
[
1.11186,
-0.131128,
-0.839133
],
[
1.38533,
0.776748,
0.20975
],
[
-0.312321,
-0.215828,
-1.899115
],
[
-0.422965,
2.875852,
-1.88004
],
[
-0.50978,
2.041434,
-1.552771
],
[
-2.46766,
-0.948206,
-0.300636
],
[
1.319891,
-2.395705,
0.985069
],
[
-0.686801,
-0.998944,
-1.53218
],
[
1.036738,
1.871763,
-0.537302
],
[
1.31401,
-0.199828,
-0.612648
],
[
0.506485,
0.12629,
-0.118284
],
[
0.946484,
0.150123,
-1.549599
],
[
-3.864899,
0.440404,
-1.02785
],
[
-1.163765,
1.165763,
1.955629
],
[
-0.791262,
2.911285,
-1.376944
],
[
0.118729,
0.554035,
-0.555345
],
[
1.644799,
0.886288,
0.336902
],
[
0.345306,
-0.703676,
-0.565614
],
[
-0.77764,
-0.011416,
-1.064878
],
[
-0.061581,
0.44417,
1.120507
],
[
-1.878562,
0.775619,
-4.880851
],
[
1.853189,
0.083326,
0.595436
],
[
-0.09853,
-0.502897,
2.951568
],
[
0.385513,
-1.273278,
0.387115
],
[
-0.03363,
-0.381839,
-2.106543
],
[
0.14799,
-0.29489,
0.69456
],
[
1.835585,
1.216593,
-0.598173
],
[
-0.081788,
-0.454009,
-3.112824
]
] |
[] | null | null | null | null | null | null | 7.742325
| 2.846213
| null |
CO_8300215442407903497278846
|
830021544240790349727884644507394283102205270887241387591159961649919845821514811555513328647355803305051320480802374682360843896997454078640043572560019
|
11313928102852496789050250316968253419038038583469689934005031150208154539477184570285972224178047991861201606597904663787989854538317722474975820147021408
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.97263,
3.46935,
-0.17934
],
[
0.32557,
7.6773,
0.9667
],
[
3.89851,
4.18109,
2.88438
],
[
4.66115,
5.66297,
0.36058
],
[
0.06153,
-0.31411,
9.69898
],
[
-0.20144,
8.71278,
6.17231
],
[
8.84139,
5.51105,
-0.60401
],
[
0.79416,
3.75575,
3.84943
],
[
2.69148,
8.06242,
5.63731
],
[
7.85306,
2.94219,
7.05246
],
[
2.21552,
-0.10533,
1.72764
],
[
6.98098,
0.81176,
1.67137
],
[
9.76283,
1.82021,
1.4985
],
[
6.5749,
7.72042,
-0.1793
],
[
0.44058,
6.82898,
4.13768
],
[
5.56026,
3.71765,
5.51813
],
[
0.36792,
1.72151,
6.0619
],
[
3.36413,
1.39879,
5.78549
],
[
4.55988,
6.27167,
7.59773
],
[
4.40563,
1.31996,
2.8811
],
[
3.64869,
7.12539,
6.61516
],
[
9.091,
1.96127,
6.69899
],
[
0.02615,
7.15988,
2.58172
],
[
6.05901,
0.75662,
3.13744
],
[
8.04011,
6.89588,
0.09112
],
[
5.88805,
4.77673,
0.09877
],
[
3.32364,
1.38109,
4.08536
],
[
5.0711,
4.34595,
3.98532
],
[
3.59245,
-0.15714,
6.32051
],
[
3.69426,
5.19654,
1.54605
],
[
0.17813,
2.78635,
4.78876
],
[
9.29283,
7.57807,
4.62586
],
[
9.55379,
8.96398,
0.03659
],
[
6.45111,
2.01654,
0.59396
],
[
2.51523,
4.07301,
3.87974
],
[
0.44122,
3.17929,
2.42964
],
[
0.34057,
5.19073,
4.54359
],
[
8.4769,
1.33825,
2.24366
],
[
1.83477,
8.15148,
0.93599
],
[
1.16504,
0.89018,
2.60904
],
[
6.73048,
9.08889,
0.59599
],
[
3.55714,
5.60607,
8.82572
],
[
5.1302,
4.93961,
6.66606
],
[
9.21032,
8.85934,
7.40437
],
[
3.96122,
-0.04902,
2.09613
],
[
0.35781,
6.26223,
-0.13581
],
[
4.36314,
2.71849,
2.20665
],
[
8.36211,
4.20098,
0.36271
],
[
4.54987,
2.45793,
6.01071
],
[
1.36446,
8.41942,
6.63108
],
[
0.07096,
0.20707,
5.75662
],
[
8.34959,
4.39436,
7.72702
],
[
2.0602,
0.46102,
0.27427
],
[
1.90624,
1.91069,
6.41638
],
[
9.81068,
1.69085,
-0.28321
],
[
7.1266,
3.45059,
5.64891
],
[
1.99393,
7.29045,
4.46347
],
[
5.78544,
7.21085,
8.14594
],
[
5.33168,
7.06815,
0.78994
],
[
6.9063,
2.36343,
8.2938
]
] |
[
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_3605"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3210114163154068052007488
|
3210114163154068052007488896115342012706231846919886226672524690097102945512415783723432147392146952360955935034825180145679271992294531995316422458519939
| 2025-04-16T21:44:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.261827
|
[
[
2.25741,
-4.552657,
-1.557881
],
[
1.000381,
-0.405601,
0.675259
],
[
0.012337,
-0.767841,
-0.677144
],
[
1.418946,
-1.534922,
-2.70274
],
[
3.318655,
-4.525032,
-0.559111
],
[
-3.98206,
-3.879815,
-3.445511
],
[
-0.762898,
2.948784,
7.201897
],
[
-1.8998,
0.144496,
1.118715
],
[
3.613944,
0.591207,
2.04418
],
[
-0.823036,
-0.824116,
-0.938434
],
[
2.466238,
0.672999,
3.529293
],
[
-0.007811,
0.815909,
1.615098
],
[
-0.676684,
-1.107982,
-0.010261
],
[
-1.312406,
0.290952,
1.881681
],
[
-4.243527,
-0.268124,
1.843794
],
[
1.48718,
0.455159,
1.104462
],
[
-0.55595,
-3.914717,
-0.448614
],
[
7.683149,
-3.358563,
-2.7464
],
[
-5.493149,
9.848092,
4.2321
],
[
-4.747741,
-0.32942,
0.348375
],
[
-0.179993,
0.152053,
-0.99871
],
[
-2.457645,
5.32612,
1.481866
],
[
-0.504477,
0.130394,
-0.90634
],
[
3.467556,
-0.527061,
-0.089175
],
[
1.041551,
-1.594546,
-0.486795
],
[
-3.758937,
3.675731,
2.081172
],
[
-0.526102,
0.769576,
-0.161348
],
[
1.205645,
-0.040064,
3.058367
],
[
-3.824704,
0.505087,
0.363711
],
[
-0.768934,
0.118899,
-0.481373
],
[
-0.778604,
0.047532,
0.076676
],
[
1.542505,
2.360611,
0.199406
],
[
-1.524988,
1.261511,
-0.79087
],
[
0.054155,
1.492592,
-0.1394
],
[
3.13417,
1.150304,
-0.98283
],
[
-1.131918,
-0.272315,
-1.521291
],
[
1.753641,
0.724519,
-1.490665
],
[
1.269087,
0.534401,
1.017221
],
[
0.689707,
-1.392647,
-0.589617
],
[
-1.59574,
1.173507,
-0.616921
],
[
0.625737,
-2.248504,
-1.32736
],
[
0.710426,
-0.045093,
0.012853
],
[
3.730984,
-10.29405,
-5.742677
],
[
0.436999,
-1.159564,
1.759377
],
[
-3.130226,
-2.106262,
-0.192885
],
[
-0.964755,
0.912758,
-0.837663
],
[
-0.565211,
0.453704,
0.121467
],
[
3.817561,
2.825159,
0.065889
],
[
0.791609,
2.302746,
-0.54751
],
[
2.500948,
-1.214452,
0.429944
],
[
2.188867,
1.730546,
0.35272
],
[
0.656098,
-2.278305,
-4.751
],
[
-3.050631,
0.959802,
-3.735196
],
[
-2.804454,
1.535914,
-0.076253
],
[
-0.322563,
3.32758,
1.727456
],
[
-1.658755,
1.070606,
0.348247
],
[
1.654674,
-0.075171,
0.885231
],
[
0.40619,
-0.352743,
-0.938982
],
[
-0.613045,
-0.801891,
0.065467
],
[
-0.270876,
-0.431639,
0.822958
]
] |
[] | null | null | null | null | null | null | 12.363901
| 3.244015
| null |
CO_1169384208109499357621288
|
11693842081094993576212887665924868343615988851077909588943117610788832465186342887187222403303196976867216057294400130500526192304600084097370542131071295
|
9045239725146245718629000180374959609276449655376016004201035873439233124631091442182311984404524100248827444708115443073280301864579384730898943268933240
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.78255,
3.25381,
9.15703
],
[
1.29644,
7.71536,
0.27224
],
[
4.45838,
4.48614,
2.70372
],
[
5.29193,
6.21261,
0.23505
],
[
0.66472,
-0.15446,
8.70511
],
[
0.44784,
9.2394,
5.33237
],
[
9.06734,
5.08664,
8.53657
],
[
1.37073,
4.16872,
2.94711
],
[
3.14979,
8.22253,
5.09405
],
[
8.39738,
3.10657,
6.51227
],
[
3.1818,
0.26583,
0.66195
],
[
7.70091,
1.15453,
0.79915
],
[
0.79171,
1.98164,
1.11463
],
[
6.94827,
7.46145,
8.92847
],
[
1.10745,
7.09954,
3.31608
],
[
5.56026,
3.71765,
5.51813
],
[
0.63775,
2.05068,
5.13824
],
[
3.66393,
1.39192,
5.25864
],
[
4.83191,
6.28003,
7.26141
],
[
5.41361,
1.73142,
2.31647
],
[
3.74883,
7.1243,
6.24637
],
[
9.65679,
1.92018,
6.05079
],
[
0.75069,
7.62247,
1.8373
],
[
6.83213,
1.11305,
2.24324
],
[
8.25316,
6.59071,
8.61882
],
[
5.56309,
4.13363,
9.31479
],
[
4.47864,
1.49594,
3.70718
],
[
5.17024,
4.5165,
4.12056
],
[
4.42048,
-0.30458,
5.41995
],
[
4.75381,
5.79984,
1.7383
],
[
0.7257,
3.06799,
3.96419
],
[
0.07251,
7.64245,
4.56514
],
[
0.44977,
8.13466,
8.97363
],
[
7.03875,
2.27494,
-0.12748
],
[
2.90567,
4.1646,
3.27387
],
[
1.22004,
3.51335,
1.49881
],
[
0.57242,
5.49321,
3.46523
],
[
9.25589,
1.4646,
1.16003
],
[
2.74,
8.5166,
0.66548
],
[
2.08721,
1.06995,
1.64722
],
[
7.51201,
9.54462,
-0.46046
],
[
3.98274,
6.06428,
8.81059
],
[
5.22213,
5.00643,
6.74154
],
[
-0.17894,
-0.19647,
7.28166
],
[
4.71907,
1.02261,
0.98729
],
[
0.94437,
6.10662,
-0.2494
],
[
5.30293,
3.31554,
1.93609
],
[
8.50776,
4.54408,
-0.3821
],
[
4.67286,
2.38373,
6.09864
],
[
1.93977,
9.11406,
5.76366
],
[
-0.00291,
0.46133,
4.66506
],
[
9.12013,
4.48354,
7.15074
],
[
2.51014,
-0.13715,
9.0582
],
[
2.20293,
1.6991,
5.62692
],
[
0.15611,
1.1138,
9.39876
],
[
7.32698,
3.32192,
5.23074
],
[
2.60005,
7.5381,
3.69163
],
[
5.90625,
7.44362,
7.69682
],
[
6.53978,
7.29519,
0.32104
],
[
7.20695,
2.79754,
7.56924
]
] |
[
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_6207"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3208315189651695997303670
|
3208315189651695997303670993581879294798890259764762947395040246539815293270366913533588850855644115830520207673318571902442580346737677580351156647621910
| 2025-04-16T16:07:11
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -460.010321
|
[
[
1.106476,
-0.756207,
-2.561899
],
[
0.218126,
1.601091,
3.247693
],
[
4.367272,
0.701754,
-1.400914
],
[
0.836747,
2.202924,
1.862694
],
[
-1.537165,
-1.072141,
-4.270044
],
[
1.651996,
-5.389545,
2.226738
],
[
1.318386,
0.813798,
2.021447
],
[
1.120654,
4.448663,
-0.741047
],
[
1.037084,
-2.743134,
0.691111
],
[
0.41291,
-1.601429,
-1.062116
],
[
-5.91913,
0.100331,
-2.660263
],
[
0.495522,
-0.968048,
-1.645777
],
[
1.965149,
1.064473,
0.81533
],
[
-2.560004,
-2.573679,
-1.730569
],
[
-1.772968,
3.273736,
-1.721346
],
[
-0.021801,
-1.323852,
0.150289
],
[
-1.079974,
3.217786,
0.08036
],
[
2.799269,
1.292192,
0.831301
],
[
0.710754,
2.512264,
1.934597
],
[
-3.495379,
-3.437012,
3.089156
],
[
-1.644535,
1.509544,
-1.730602
],
[
-3.366476,
1.981115,
1.824282
],
[
0.360394,
-1.105215,
1.084182
],
[
1.311757,
0.14372,
0.636124
],
[
0.340791,
-0.59072,
-0.360163
],
[
2.232937,
-2.419959,
1.104719
],
[
0.859831,
-0.771898,
-2.715044
],
[
-1.508592,
0.740523,
1.278521
],
[
0.640953,
-1.279636,
-0.950507
],
[
1.177257,
-1.494273,
-0.996991
],
[
-0.171719,
-3.976374,
3.599901
],
[
1.379284,
1.749465,
-0.52161
],
[
0.803253,
1.701609,
0.543448
],
[
-0.454951,
-0.44216,
0.210189
],
[
-1.570634,
-0.156149,
0.5047
],
[
0.697478,
1.430743,
0.53357
],
[
-0.491736,
-4.304052,
-1.323849
],
[
-1.790618,
-1.335003,
-0.088183
],
[
2.269948,
-1.230268,
0.033135
],
[
-2.152306,
0.8831,
0.141685
],
[
1.075896,
2.104485,
1.347715
],
[
-0.822284,
1.490027,
-0.38183
],
[
0.04599,
-0.986464,
-1.550213
],
[
-0.104352,
0.425945,
2.225571
],
[
6.335956,
0.767197,
1.028219
],
[
-0.410987,
-1.951316,
-1.970851
],
[
-0.764942,
3.81313,
-0.558883
],
[
-0.182655,
1.219811,
0.68405
],
[
0.308862,
1.06298,
-0.103682
],
[
-2.64268,
1.14579,
1.070584
],
[
-0.104522,
1.035971,
-3.97326
],
[
-0.552356,
0.274556,
1.049354
],
[
0.885998,
0.048327,
1.878098
],
[
-1.546607,
0.789156,
-0.121885
],
[
-0.262266,
-2.38178,
-0.948202
],
[
0.339831,
-0.066602,
0.472167
],
[
0.180016,
0.569949,
-0.29257
],
[
0.209361,
-0.90877,
0.744959
],
[
-1.9238,
-1.047611,
-1.391205
],
[
-0.642384,
0.204338,
-1.171624
]
] |
[] | null | null | null | null | null | null | 6.490236
| 2.785351
| null |
CO_7894750810973390134654507
|
7894750810973390134654507090325639006664180110211532028724736724244342033185145423470174457906188036555697700623989193918508134552252653357326449671024074
|
4621303506123253530004058689635796544706094637363957627189907946019478235120615882211158083638197188309268921857318821022705104919092709935493811563918948
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.99902,
3.71865,
-0.17908
],
[
0.1601,
7.78466,
0.86459
],
[
3.8,
4.15282,
2.70394
],
[
4.73983,
5.75028,
0.22868
],
[
-0.14686,
-0.13468,
9.58755
],
[
-0.09163,
8.96294,
6.06021
],
[
8.35828,
5.30527,
8.81938
],
[
0.7386,
3.92603,
3.45223
],
[
2.75136,
8.19914,
5.55202
],
[
8.23795,
3.19427,
7.01818
],
[
2.34705,
-0.00338,
1.26373
],
[
7.178,
1.05049,
1.62276
],
[
-0.05646,
1.76678,
1.81392
],
[
6.59406,
8.03869,
-0.46748
],
[
0.46056,
7.07834,
3.99987
],
[
5.56026,
3.71765,
5.51813
],
[
0.70802,
1.90574,
5.85831
],
[
3.5611,
1.29439,
5.49705
],
[
4.38488,
6.05881,
7.3655
],
[
4.55622,
1.52319,
2.46028
],
[
3.60724,
6.84428,
6.21659
],
[
-0.22971,
2.45822,
7.03531
],
[
9.77703,
7.66577,
2.12927
],
[
5.99906,
0.93076,
2.7248
],
[
7.44309,
6.63828,
8.81529
],
[
5.55456,
4.49447,
-0.36727
],
[
3.61454,
1.55115,
3.92668
],
[
5.18073,
3.98975,
3.82585
],
[
3.71346,
-0.20986,
6.05911
],
[
3.85537,
5.53895,
1.69911
],
[
0.41689,
3.06953,
4.67047
],
[
9.38199,
7.48263,
4.86982
],
[
9.41725,
8.86082,
-0.42277
],
[
7.01737,
2.49153,
0.85974
],
[
2.36682,
3.97331,
3.23783
],
[
-0.08053,
3.33884,
2.20013
],
[
0.51798,
5.53381,
4.00248
],
[
8.70345,
1.08862,
2.26092
],
[
1.64996,
8.35245,
1.0284
],
[
1.42524,
1.05754,
2.15324
],
[
6.73753,
9.54414,
0.02037
],
[
3.59152,
5.39422,
8.70006
],
[
5.3028,
4.90006,
6.69801
],
[
9.2879,
-0.49838,
7.60972
],
[
3.73785,
0.37998,
1.57498
],
[
0.09346,
6.4031,
0.15552
],
[
4.26927,
2.83727,
1.71247
],
[
8.19718,
4.77052,
0.01248
],
[
4.79559,
2.28644,
6.00041
],
[
1.50446,
8.44088,
6.47666
],
[
0.10323,
0.45217,
5.74294
],
[
8.76996,
4.71279,
7.35339
],
[
1.46297,
-0.27632,
9.54275
],
[
2.26766,
1.83428,
6.25572
],
[
9.81744,
1.86934,
-0.16087
],
[
7.18669,
3.36905,
5.68946
],
[
2.02634,
7.6154,
4.17609
],
[
5.19125,
7.40635,
8.07875
],
[
5.9301,
7.02789,
0.7176
],
[
7.36354,
2.54584,
8.30068
]
] |
[
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_8223"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3211335159748215551423559
|
3211335159748215551423559597449068574789979154174985682973928347201291975627529658853770007546550943057180438320341198256811989362671526013760759485899112
| 2025-04-17T17:35:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.859628
|
[
[
-5.979333,
-2.956318,
0.309096
],
[
3.345615,
-3.395687,
2.995452
],
[
2.221673,
0.422674,
1.403084
],
[
0.481044,
-0.718332,
-0.072224
],
[
1.325189,
0.433418,
2.274848
],
[
-1.062518,
-2.146531,
-0.565453
],
[
3.606813,
1.760912,
-1.923631
],
[
0.349722,
-0.998199,
1.063219
],
[
-0.980162,
-4.698147,
1.594172
],
[
4.930892,
0.309412,
1.073179
],
[
-4.283613,
-3.209033,
0.273921
],
[
0.683143,
-1.002159,
-2.154739
],
[
2.829749,
1.600102,
6.451917
],
[
-2.139114,
5.32027,
1.660812
],
[
-4.656884,
-2.082125,
-0.782965
],
[
0.903298,
-3.493909,
-2.034289
],
[
0.68214,
5.554656,
-1.004638
],
[
0.601027,
5.979954,
1.759534
],
[
-1.763353,
2.368028,
-0.755876
],
[
-1.151347,
-0.289926,
-1.472502
],
[
1.937595,
-0.295352,
0.209417
],
[
-2.789121,
0.354,
2.403833
],
[
-0.633292,
1.726295,
-4.512939
],
[
-2.343505,
0.115207,
0.490462
],
[
3.269139,
-0.990059,
0.579874
],
[
0.821386,
0.516878,
-1.425973
],
[
1.475865,
0.922096,
-1.737723
],
[
-1.066205,
0.046762,
1.021006
],
[
1.405084,
0.498404,
1.045017
],
[
-0.361462,
2.27546,
-1.872162
],
[
1.458558,
-0.469221,
-1.250066
],
[
0.74953,
1.152972,
-0.040847
],
[
-2.0288,
0.463659,
-2.260021
],
[
0.189279,
-0.569479,
-0.338139
],
[
-2.144338,
-0.712285,
1.680414
],
[
-0.686922,
-2.143064,
-2.485346
],
[
-0.835463,
0.42715,
0.788179
],
[
1.321381,
-1.113472,
-0.861889
],
[
-1.927062,
0.346204,
-1.127615
],
[
-0.473289,
2.411308,
0.125035
],
[
-1.672687,
-0.261056,
-0.346222
],
[
0.572637,
0.043768,
2.29604
],
[
-0.127414,
0.500257,
0.541726
],
[
-0.817011,
0.017648,
1.018444
],
[
3.865299,
0.936478,
0.937352
],
[
-1.215393,
2.633847,
0.100802
],
[
0.849205,
-2.910673,
0.788603
],
[
4.030578,
0.560462,
1.275536
],
[
0.869977,
0.106221,
-0.060364
],
[
-0.336807,
1.957248,
-0.93026
],
[
-0.449411,
-3.799273,
-0.98903
],
[
-1.231957,
-3.361352,
3.06304
],
[
-1.43255,
-0.193943,
1.007879
],
[
2.764761,
-2.323995,
-1.628107
],
[
-1.268632,
-0.187983,
-4.891126
],
[
-4.198854,
0.093021,
-2.409405
],
[
4.247899,
1.875691,
0.992958
],
[
0.327154,
1.068622,
-0.362625
],
[
-1.787496,
-1.452323,
-0.967488
],
[
-0.267994,
1.01918,
0.052059
]
] |
[] | null | null | null | null | null | null | 7.224613
| 3.1605
| null |
CO_2276040053531114961384438
|
2276040053531114961384438501568941166911588858499781343332149809495406978214884556384820832463245611979307032731970965511984052531169181643399733083591764
|
4247417487896536203168282711765135144329283467987741761548682763546042181003025857786192642980689933484497343748379582109126911644341213470468376759634803
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.22272,
3.22778,
-0.11621
],
[
0.84661,
7.32545,
1.18585
],
[
4.12352,
3.89005,
2.90333
],
[
4.87794,
5.49962,
0.52578
],
[
0.04336,
8.98751,
8.98341
],
[
0.18721,
8.64948,
6.24046
],
[
9.01146,
5.27676,
-0.2795
],
[
1.14315,
3.64833,
3.81364
],
[
2.96101,
8.07443,
6.03684
],
[
8.02259,
3.33107,
7.2091
],
[
2.54777,
9.5087,
0.74034
],
[
7.28817,
0.65248,
1.76863
],
[
0.05563,
1.39808,
1.90139
],
[
6.90361,
7.26993,
-0.1034
],
[
1.01906,
6.7893,
4.28334
],
[
5.56026,
3.71765,
5.51813
],
[
0.45249,
1.78907,
6.23765
],
[
3.38644,
0.99842,
5.57734
],
[
4.59362,
5.72103,
7.69352
],
[
4.6322,
1.07358,
2.86356
],
[
3.67084,
6.92737,
6.96165
],
[
9.57148,
2.60859,
6.86086
],
[
0.49228,
7.19429,
2.8544
],
[
6.24759,
0.64398,
3.01672
],
[
7.98726,
6.31999,
0.38048
],
[
5.87867,
4.1573,
0.36294
],
[
3.43351,
0.58371,
4.02541
],
[
5.49626,
4.1073,
3.90388
],
[
3.76339,
-0.36357,
6.28616
],
[
4.01265,
5.04307,
1.84355
],
[
0.26071,
2.85367,
4.97841
],
[
-0.20811,
7.32062,
5.31691
],
[
0.20089,
8.29383,
0.13948
],
[
6.88773,
1.83296,
0.67884
],
[
2.8205,
3.64299,
3.71914
],
[
0.62598,
2.95069,
2.47227
],
[
1.03735,
5.19519,
4.12623
],
[
8.66228,
1.23619,
2.44129
],
[
2.52305,
7.83665,
1.19176
],
[
1.30602,
0.204,
2.24566
],
[
7.49183,
8.90351,
0.44332
],
[
3.72564,
5.05908,
8.88979
],
[
4.86849,
4.70921,
6.5021
],
[
9.30641,
8.70444,
7.21682
],
[
4.01341,
0.24178,
1.56928
],
[
0.58098,
5.6244,
0.62748
],
[
4.43599,
2.56048,
2.11043
],
[
8.43581,
3.9615,
0.42357
],
[
4.58062,
2.24169,
5.67254
],
[
1.59135,
8.12114,
6.91416
],
[
-0.03784,
0.33649,
6.10647
],
[
8.56754,
4.90384,
7.83491
],
[
1.80287,
-0.50607,
9.59709
],
[
2.05838,
1.82373,
6.51495
],
[
9.89239,
1.0094,
0.05379
],
[
7.27814,
3.62614,
5.873
],
[
2.37297,
7.39013,
4.64902
],
[
6.0013,
6.25504,
8.33208
],
[
5.69155,
6.94157,
0.95537
],
[
7.14667,
2.33502,
8.20672
]
] |
[
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_9495"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3209530911451174346986260
|
3209530911451174346986260060496241351319072746356016202633622211948554614379115101950476019551563529304525642346657400696851922676146449116112426333460734
| 2025-04-16T21:09:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.10447
|
[
[
0.787186,
-4.507778,
-4.632436
],
[
1.930675,
-0.726638,
-0.641806
],
[
-2.052152,
0.88569,
2.901434
],
[
-4.12087,
-4.470913,
-4.590073
],
[
-0.835913,
1.877686,
-0.731735
],
[
1.348534,
-1.039766,
-1.262719
],
[
1.637629,
-1.77568,
-1.340955
],
[
-2.00464,
-2.722002,
-0.978066
],
[
-1.645685,
2.491247,
-1.538054
],
[
0.612462,
-3.720946,
0.44228
],
[
0.415715,
-0.289768,
-0.337832
],
[
1.824583,
1.485531,
0.422922
],
[
-0.257016,
1.324933,
-2.08034
],
[
1.054704,
-0.905735,
2.786722
],
[
3.438355,
-0.458907,
0.811554
],
[
-0.838437,
1.881367,
6.585976
],
[
-1.117088,
-0.023856,
0.762259
],
[
-3.779312,
-5.024843,
-2.863704
],
[
-2.225811,
-0.753011,
-1.690415
],
[
-5.034634,
1.155171,
1.30453
],
[
-0.420102,
1.669395,
-2.454829
],
[
1.057786,
1.905622,
0.78444
],
[
-1.058394,
0.610301,
5.050215
],
[
-0.223469,
0.678335,
0.470465
],
[
-1.557959,
1.44869,
-1.758137
],
[
-3.416444,
2.965841,
1.090233
],
[
1.510079,
-0.933775,
-2.529025
],
[
0.235738,
0.582445,
-2.294193
],
[
-0.629329,
-2.792539,
2.027522
],
[
1.305081,
1.703505,
-1.776366
],
[
-0.919813,
0.294775,
-0.897662
],
[
-1.259376,
1.941038,
0.526225
],
[
-0.557615,
1.483224,
-1.706009
],
[
-1.297962,
0.433131,
1.085482
],
[
1.588482,
0.812242,
-0.016695
],
[
-1.094199,
1.025902,
1.728879
],
[
0.403873,
1.96915,
-0.822035
],
[
0.428381,
-1.769068,
0.438451
],
[
-0.029349,
3.577696,
-0.413798
],
[
-0.802376,
-0.483859,
0.202212
],
[
0.611721,
0.527041,
-0.133671
],
[
4.786916,
-1.557222,
1.207166
],
[
0.85191,
-2.052832,
0.196961
],
[
-1.154576,
-1.372052,
-0.402338
],
[
0.945725,
1.65394,
2.317479
],
[
-1.505438,
-2.710409,
-0.573322
],
[
2.152794,
-4.121016,
-1.641384
],
[
3.380151,
2.310366,
1.200954
],
[
2.275296,
3.597611,
0.273441
],
[
2.929349,
-0.961594,
0.048027
],
[
0.39712,
0.381982,
-1.01389
],
[
-1.287298,
0.072832,
-0.465033
],
[
0.023686,
-1.564823,
2.364968
],
[
-1.032494,
0.428757,
0.541103
],
[
1.19094,
-1.036577,
2.576446
],
[
1.963807,
0.139427,
0.510252
],
[
-0.258565,
-1.142257,
0.244398
],
[
-0.837902,
-1.588037,
-0.380603
],
[
2.376331,
3.73018,
1.030924
],
[
-0.213296,
3.453472,
0.023322
]
] |
[] | null | null | null | null | null | null | 7.61836
| 2.994545
| null |
CO_1395153953154512431560380
|
1395153953154512431560380899505024785959074043624773998305567723372104333544737668519857688374545190937887742301870428060135292776890159241693899834236737
|
8867957228625871822502472863328568345619912814821377914677810822173813023967760050035588185451930463047207125197230447469183586595734503565857860323182657
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.27542,
3.10397,
-0.03787
],
[
0.83715,
7.30302,
1.14334
],
[
4.22821,
3.74521,
2.85226
],
[
5.06531,
5.31029,
0.42024
],
[
0.20387,
9.13819,
9.12955
],
[
-0.19007,
8.77542,
6.37632
],
[
9.03912,
5.26696,
0.07273
],
[
1.42955,
3.89649,
3.83491
],
[
2.75753,
8.00824,
6.35664
],
[
8.14084,
3.26312,
7.28064
],
[
2.62723,
9.22802,
0.82644
],
[
7.40605,
0.57171,
1.63331
],
[
0.45494,
1.47282,
2.03711
],
[
6.90056,
7.40417,
-0.01532
],
[
0.45862,
6.82132,
4.21475
],
[
5.56026,
3.71765,
5.51813
],
[
0.79793,
1.82849,
6.20622
],
[
3.8607,
1.339,
6.22964
],
[
4.67221,
6.0667,
7.83739
],
[
4.82168,
0.84016,
2.96575
],
[
3.51535,
7.1856,
7.56817
],
[
9.29467,
2.32207,
6.42132
],
[
0.30577,
7.21168,
2.6061
],
[
6.41371,
0.66153,
2.93598
],
[
8.21068,
6.51877,
0.60651
],
[
6.06102,
4.05612,
-0.35784
],
[
4.09504,
1.1075,
4.56183
],
[
5.43999,
3.76853,
3.97879
],
[
3.77439,
-0.30396,
6.46546
],
[
4.15612,
4.60867,
1.55827
],
[
1.2797,
2.74633,
4.98201
],
[
9.47709,
7.29499,
5.01268
],
[
0.14361,
8.43519,
0.25037
],
[
7.02733,
1.54938,
0.40578
],
[
2.93752,
4.32667,
3.72267
],
[
1.15499,
2.93451,
2.37862
],
[
0.40717,
5.09396,
4.30134
],
[
8.85546,
1.28327,
2.1813
],
[
2.46202,
7.48525,
1.08248
],
[
1.70329,
0.38414,
2.34407
],
[
7.13802,
8.82873,
0.63325
],
[
3.58595,
5.3504,
9.00932
],
[
4.89254,
5.32226,
6.34019
],
[
9.20867,
9.19653,
7.43891
],
[
4.18728,
9.48374,
1.19798
],
[
0.61239,
5.82526,
0.62263
],
[
3.93849,
2.27572,
2.48102
],
[
8.26051,
3.95035,
0.8192
],
[
4.92137,
2.4301,
6.43617
],
[
1.20606,
8.31607,
7.03612
],
[
0.1705,
0.29409,
5.98501
],
[
8.77604,
4.38015,
8.34484
],
[
1.9392,
-0.47955,
9.70779
],
[
2.36381,
1.71353,
6.82745
],
[
0.12727,
1.39917,
0.328
],
[
7.04022,
3.75272,
6.12769
],
[
2.05228,
7.50178,
4.8209
],
[
6.05835,
6.94142,
8.3611
],
[
5.76843,
6.561,
0.89383
],
[
7.51125,
2.02058,
8.32527
]
] |
[
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_8320"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3209754791872030264559562
|
3209754791872030264559562698970763410606067836856046230648776113211074984042168601159446009462314898244782305314038596425646957283304675448025782639073157
| 2025-04-16T15:44:13
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.649657
|
[
[
-1.754299,
1.133666,
1.744137
],
[
-1.778466,
-1.344269,
2.349822
],
[
-3.224351,
0.516643,
1.437256
],
[
3.669839,
-2.075602,
2.333496
],
[
-0.563866,
-1.687511,
1.285937
],
[
1.916541,
0.719927,
-0.714608
],
[
1.053962,
-0.553905,
2.973943
],
[
-0.623057,
4.061523,
-2.42118
],
[
0.25499,
-0.158334,
1.973645
],
[
3.700137,
-1.941316,
2.650669
],
[
1.804304,
-2.747026,
4.718676
],
[
2.088208,
1.024052,
-1.538434
],
[
-2.609161,
-1.89336,
2.622013
],
[
-1.880249,
-2.166387,
1.141357
],
[
-0.42524,
-0.7335,
4.506184
],
[
2.683325,
1.26864,
-3.900459
],
[
-1.927419,
-2.47965,
3.640319
],
[
-0.417848,
-2.455478,
0.825484
],
[
-0.382978,
0.664286,
-0.173051
],
[
1.051933,
-0.361633,
1.542421
],
[
-1.094191,
0.119458,
0.314288
],
[
2.010825,
-2.095366,
-1.826059
],
[
-0.582936,
1.658521,
-3.061293
],
[
0.181064,
-0.959425,
1.30527
],
[
-0.904812,
1.993778,
-0.199347
],
[
-0.740708,
0.970513,
-1.078696
],
[
-1.19964,
-0.223747,
-0.895981
],
[
-1.113869,
-0.23808,
1.020826
],
[
1.463325,
3.44235,
-0.882927
],
[
-0.501637,
1.587969,
0.225032
],
[
-0.931026,
1.884168,
-2.997501
],
[
-0.02251,
-1.071173,
-1.902401
],
[
1.470313,
-0.018111,
-0.821216
],
[
1.11955,
-0.450346,
-0.907958
],
[
4.715861,
-0.571758,
0.55302
],
[
-0.233801,
0.742665,
1.373741
],
[
0.34593,
-1.762968,
0.45955
],
[
-2.614652,
2.30173,
-0.413753
],
[
1.441488,
2.562794,
-1.762232
],
[
2.697703,
-1.03956,
-1.690202
],
[
-0.342969,
0.75252,
-0.307844
],
[
-2.672384,
0.182359,
-3.936709
],
[
0.378606,
-1.951329,
0.463779
],
[
-0.075011,
0.909716,
-1.877495
],
[
-1.821875,
-0.300758,
0.427273
],
[
-1.281956,
0.976436,
-0.35215
],
[
0.374742,
-0.687075,
-1.655171
],
[
1.183391,
-0.548302,
0.487004
],
[
-0.225989,
1.282643,
-0.943356
],
[
-1.677806,
-0.088602,
-1.140855
],
[
0.023918,
-1.269904,
2.397547
],
[
-1.353717,
0.317856,
-1.893541
],
[
-1.342113,
1.181424,
-3.118472
],
[
3.268943,
-0.516845,
0.565567
],
[
2.334016,
1.104247,
-0.160945
],
[
-5.832146,
2.062494,
-2.795755
],
[
-2.136042,
-1.482291,
-2.039422
],
[
0.519009,
0.449959,
0.754879
],
[
3.25519,
0.450143,
-1.004539
],
[
-0.729073,
-0.463516,
2.322835
]
] |
[] | null | null | null | null | null | null | 6.788524
| 2.841584
| null |
CO_2544731979291156189744295
|
2544731979291156189744295961176323063323325239936350682698661150170964918879276838745853167416285269370566639418920115506945145818590458575468671458892523
|
597643202842490235749515379889206859529426862575853036457907732866354975756352677222962185010370424826295934574023410461774024433410329005836790176562666
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.40412,
2.87257,
8.82101
],
[
1.39546,
7.79907,
-0.06259
],
[
4.62431,
4.18119,
2.35603
],
[
5.44327,
5.71893,
-0.23654
],
[
0.26294,
-0.40023,
8.48471
],
[
0.26119,
8.93159,
5.12341
],
[
9.34124,
5.13615,
8.28113
],
[
1.23391,
3.88471,
2.59396
],
[
3.10072,
8.22589,
5.02589
],
[
8.56909,
3.40041,
6.20427
],
[
2.94106,
0.43657,
0.17503
],
[
7.94721,
0.76846,
0.84888
],
[
0.5382,
1.89961,
0.60737
],
[
6.9693,
7.2263,
8.77606
],
[
1.28822,
7.05347,
2.93295
],
[
5.56026,
3.71765,
5.51813
],
[
0.72539,
1.99021,
4.75474
],
[
3.93096,
1.36204,
4.80243
],
[
4.73424,
6.35101,
7.11381
],
[
5.18059,
1.3584,
1.77599
],
[
3.90638,
7.26975,
6.08228
],
[
9.70538,
2.44351,
5.63005
],
[
0.94979,
7.65413,
1.56608
],
[
6.69913,
0.82193,
1.83501
],
[
8.20125,
6.23146,
8.3712
],
[
6.00703,
3.79589,
9.22782
],
[
4.73067,
1.2298,
3.38815
],
[
5.37892,
4.17908,
3.81222
],
[
4.02003,
-0.24257,
5.3322
],
[
4.79651,
5.243,
1.1729
],
[
0.48125,
3.14386,
3.78184
],
[
0.24358,
7.60579,
4.24505
],
[
-0.10252,
8.21552,
9.1167
],
[
7.58542,
2.21524,
0.02837
],
[
2.78934,
4.04953,
2.45588
],
[
0.66587,
3.42493,
1.04718
],
[
0.8054,
5.51975,
2.78271
],
[
9.62634,
0.74037,
1.24889
],
[
2.78664,
8.52426,
0.23596
],
[
1.94384,
1.3265,
1.18881
],
[
7.78974,
9.17302,
-0.55328
],
[
4.14842,
5.81448,
8.58616
],
[
5.03635,
5.08094,
6.17459
],
[
9.48706,
8.75551,
6.24423
],
[
4.55408,
0.7756,
0.36516
],
[
0.85874,
5.69526,
9.25378
],
[
5.15842,
2.9175,
1.62533
],
[
8.51581,
4.00544,
9.15215
],
[
4.89052,
2.24202,
5.87439
],
[
1.82006,
8.88743,
5.80009
],
[
0.19605,
0.45085,
4.46245
],
[
-0.30176,
4.49309,
7.28909
],
[
1.91488,
-0.22473,
8.69022
],
[
2.3259,
1.91549,
4.83849
],
[
9.44431,
0.82296,
8.70264
],
[
7.36721,
3.77036,
5.36322
],
[
2.82426,
7.47681,
3.64495
],
[
6.07881,
7.21363,
7.38093
],
[
6.24532,
7.1221,
0.07645
],
[
7.71103,
2.46127,
7.25681
]
] |
[
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_120"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3213596045633245217536301
|
3213596045633245217536301104068999867910366488191936085534901877913908476870046567795979751234500580519015635184628901424506619366936563458372672652332020
| 2025-04-16T18:33:21
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.840229
|
[
[
2.012292,
-2.201352,
1.615272
],
[
-1.789946,
0.518636,
-1.416808
],
[
-0.081589,
0.150813,
-1.363199
],
[
-1.702297,
1.555627,
0.547111
],
[
-1.652917,
-2.33284,
0.524446
],
[
0.655096,
-0.656593,
0.542713
],
[
-2.171522,
2.157964,
-2.340788
],
[
1.534505,
-1.267298,
1.235194
],
[
-3.672703,
0.530528,
2.413143
],
[
1.098003,
-0.131223,
4.724155
],
[
2.277855,
2.57703,
-4.060693
],
[
2.086993,
0.776193,
1.899746
],
[
-1.080818,
-2.514078,
0.407053
],
[
0.592966,
-0.180707,
0.396659
],
[
-0.003319,
5.476555,
-0.878228
],
[
-4.185996,
-0.127934,
-1.560631
],
[
-1.479638,
-0.474084,
1.083279
],
[
-1.307088,
-2.33359,
0.449796
],
[
4.482175,
-3.834374,
6.888355
],
[
0.422685,
-0.057205,
-2.485341
],
[
-2.909343,
2.850413,
-3.383107
],
[
1.67396,
-0.623488,
-1.8488
],
[
-0.827762,
-0.633789,
0.887151
],
[
-0.067947,
-2.001887,
0.433395
],
[
-1.335824,
-1.923358,
0.002641
],
[
-2.046833,
0.985469,
1.556659
],
[
0.110933,
-0.076899,
1.01269
],
[
0.49402,
1.017618,
0.901998
],
[
0.7599,
0.273415,
-1.02876
],
[
0.677119,
-0.818083,
-0.407984
],
[
-0.29698,
-1.691769,
1.783932
],
[
1.491245,
-1.853494,
-1.597264
],
[
0.780449,
0.633545,
1.134371
],
[
-0.929732,
-1.86525,
0.148371
],
[
0.11463,
0.244651,
-1.017709
],
[
1.082543,
-1.015958,
1.031105
],
[
-1.254479,
-0.540022,
0.688401
],
[
0.276878,
1.911351,
-1.483564
],
[
0.389655,
-1.289224,
0.84036
],
[
-0.077876,
0.640609,
3.442463
],
[
0.191581,
1.768745,
0.75357
],
[
-0.07706,
2.200706,
-1.277723
],
[
-0.180896,
0.009656,
0.223904
],
[
1.053988,
1.620739,
-0.753787
],
[
-0.896857,
0.518166,
3.960507
],
[
0.865847,
-0.078563,
0.7726
],
[
-1.465117,
1.121771,
-1.519954
],
[
1.414665,
1.724693,
-0.268965
],
[
-0.152626,
-0.090449,
-0.201827
],
[
2.125905,
0.109016,
-0.759243
],
[
1.107276,
2.787012,
-0.460082
],
[
0.048571,
-1.455564,
1.071572
],
[
0.349836,
-0.325116,
-1.126659
],
[
-0.747269,
0.596929,
-2.904032
],
[
-0.430867,
-0.086008,
-2.591071
],
[
0.705719,
-0.488196,
-1.216362
],
[
-0.639903,
-0.021498,
0.91457
],
[
-0.28078,
-1.438575,
-1.176681
],
[
1.202993,
-0.874224,
-1.705174
],
[
1.693039,
0.516119,
-3.451099
]
] |
[] | null | null | null | null | null | null | 9.068724
| 2.511549
| null |
CO_7868270636062455882970156
|
7868270636062455882970156888509891795605987240000082407403351028311163196544734292795387371944115648114682137534685187450384864146367379521917745505366882
|
4863424900086651998747357762029103850530344174435140101421831821503712192959414961989507139104524590796295100852314434704297476021359271221303421448876929
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.48433,
2.71102,
9.29743
],
[
0.5107,
7.31245,
1.04501
],
[
3.82658,
3.86028,
2.87776
],
[
4.66462,
5.1966,
0.05154
],
[
-0.25551,
9.17977,
8.95142
],
[
9.60159,
8.57018,
5.75407
],
[
8.74985,
5.3327,
-0.50574
],
[
0.70015,
3.77071,
3.3061
],
[
2.59744,
7.97044,
5.5971
],
[
7.98878,
3.23034,
6.80367
],
[
2.08138,
9.40764,
0.85245
],
[
6.85713,
0.61068,
1.22802
],
[
9.7218,
1.54698,
1.40457
],
[
6.30746,
7.41611,
-0.39059
],
[
0.31612,
6.67997,
4.08714
],
[
5.56026,
3.71765,
5.51813
],
[
0.47665,
1.77104,
5.88041
],
[
3.54562,
1.20713,
5.75732
],
[
4.08282,
5.94678,
7.25739
],
[
4.33547,
0.85539,
2.72396
],
[
3.0137,
6.72663,
6.59482
],
[
9.39026,
2.45675,
6.62055
],
[
0.08707,
7.42342,
2.59399
],
[
5.95905,
0.92623,
2.57777
],
[
7.85074,
6.78863,
-0.34388
],
[
5.3048,
3.69097,
9.07511
],
[
3.52874,
0.69531,
4.13982
],
[
5.0224,
3.96584,
3.97192
],
[
3.47615,
9.34122,
5.84462
],
[
3.8552,
4.78606,
1.48437
],
[
0.40227,
2.62752,
4.43892
],
[
9.12649,
7.35447,
4.75874
],
[
9.77779,
8.27637,
-0.40534
],
[
6.71558,
2.00359,
0.36268
],
[
2.32784,
3.9604,
3.54821
],
[
-0.09546,
3.26265,
1.96786
],
[
0.14126,
5.1631,
3.79735
],
[
8.4176,
0.62135,
2.05637
],
[
2.05348,
7.82904,
1.01742
],
[
1.13832,
0.76649,
1.93672
],
[
6.5336,
8.96377,
-0.02177
],
[
3.3919,
4.90676,
8.58754
],
[
5.02458,
4.997,
6.33714
],
[
8.86895,
8.56261,
7.2447
],
[
3.79771,
0.01365,
1.2947
],
[
0.1975,
5.81685,
0.40855
],
[
4.09261,
2.37524,
2.40079
],
[
8.00189,
4.06736,
0.21971
],
[
4.74028,
2.29629,
6.01499
],
[
1.12837,
8.28999,
6.46147
],
[
9.67204,
0.1647,
5.41517
],
[
8.31398,
4.63651,
7.68683
],
[
1.41371,
-0.51189,
9.69355
],
[
2.0676,
1.62937,
6.58239
],
[
9.532,
1.25068,
-0.15892
],
[
7.13331,
3.66594,
5.54342
],
[
1.98547,
7.21319,
4.23542
],
[
5.09307,
7.00752,
8.11886
],
[
5.27131,
6.64661,
0.6963
],
[
7.00856,
2.26236,
7.87823
]
] |
[
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_5981"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3217301272117349126318803
|
3217301272117349126318803548371527068587448436917869982513396696167202927060959330897116540061669984700354108540525116412883480928139857913338531600787156
| 2025-04-16T20:31:48
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.557603
|
[
[
3.017468,
-1.427199,
1.338413
],
[
-3.418293,
-2.009646,
-2.009998
],
[
-1.673173,
2.330126,
4.797789
],
[
0.399838,
-1.996039,
1.775979
],
[
1.934491,
-0.50635,
1.280441
],
[
-3.444048,
0.567881,
-1.878375
],
[
-2.739441,
-2.021128,
-1.893813
],
[
5.814405,
2.175837,
-3.460171
],
[
-0.096992,
-0.123853,
-0.654906
],
[
3.299822,
4.148181,
-3.083683
],
[
1.399901,
3.228628,
1.592291
],
[
-2.2832,
-2.040663,
0.597874
],
[
2.152971,
2.352622,
-3.769806
],
[
-1.955558,
1.252548,
4.11601
],
[
1.831097,
-1.344327,
-2.893637
],
[
-1.075492,
2.195421,
-1.691968
],
[
3.274743,
1.751065,
-4.25519
],
[
0.95734,
0.354819,
0.504347
],
[
-0.593282,
1.371334,
1.259261
],
[
3.200824,
1.721729,
-3.840275
],
[
0.972764,
0.043482,
0.573157
],
[
-4.707303,
2.184837,
3.715407
],
[
0.674925,
0.337046,
1.394079
],
[
-0.271368,
0.939941,
-0.485286
],
[
5.375032,
-2.300047,
-1.209022
],
[
-4.433467,
3.285379,
-0.889821
],
[
-3.014732,
-0.347222,
6.1157
],
[
0.908916,
-0.758014,
1.011467
],
[
-0.141887,
-0.93476,
-0.258009
],
[
-1.456982,
0.231031,
-0.292678
],
[
-1.167312,
-4.181414,
4.183269
],
[
-2.870165,
1.353764,
1.84089
],
[
-1.118399,
-0.131334,
-0.890412
],
[
-0.728591,
3.9242,
-2.106385
],
[
-0.04316,
-0.064853,
-1.138544
],
[
-1.019261,
-3.018132,
0.46032
],
[
-1.499566,
0.38629,
-0.162294
],
[
-1.010842,
-1.231102,
2.505221
],
[
4.74328,
1.612913,
0.441215
],
[
-0.01099,
-0.84317,
-0.262461
],
[
-0.034943,
-0.017959,
-0.073577
],
[
-1.69789,
-1.745625,
-0.518817
],
[
1.828798,
-1.550401,
-2.276531
],
[
-0.279879,
0.347479,
1.560819
],
[
-1.338974,
-2.819014,
-2.430314
],
[
-0.112777,
1.205794,
1.841207
],
[
1.049989,
-2.411695,
-0.804729
],
[
1.394853,
-0.058786,
-1.046558
],
[
1.158292,
0.474478,
-0.327759
],
[
2.895222,
-0.618277,
1.091874
],
[
-1.176385,
-3.262358,
0.064289
],
[
-1.209845,
-2.407934,
1.91921
],
[
-0.586816,
-0.74504,
1.797458
],
[
1.043455,
0.232201,
-1.189263
],
[
-0.808648,
1.937693,
1.064637
],
[
-1.793268,
-1.200901,
0.913674
],
[
1.040526,
0.046731,
-1.682491
],
[
-1.316316,
-0.243485,
-3.303381
],
[
1.977697,
2.253124,
-0.051561
],
[
-1.209896,
-1.895574,
1.075293
]
] |
[] | null | null | null | null | null | null | 7.107345
| 3.160257
| null |
CO_2771597670593922340394603
|
2771597670593922340394603939368528679317206380917113699581219105768732192804688913135787926989996296204516745624917121085488780984446964782551711941691561
|
1775477235931980153425669922175859125794604773188766955779433901624346273126894176019560376591911758665914286910192372816394958360992442370259435084678900
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.31725,
3.65298,
-0.36487
],
[
0.59902,
7.7937,
0.8299
],
[
4.08526,
4.11497,
2.42472
],
[
5.06766,
5.76479,
-0.02648
],
[
-0.14985,
-0.19894,
9.12358
],
[
0.14295,
9.18749,
5.78139
],
[
8.63896,
5.47944,
8.95647
],
[
0.74327,
4.19831,
3.38466
],
[
2.75674,
8.31068,
5.57677
],
[
8.24889,
3.42461,
6.89162
],
[
2.35031,
-0.02213,
0.83605
],
[
7.45142,
0.94243,
1.3781
],
[
0.1528,
1.91641,
1.71228
],
[
6.21336,
7.50869,
9.1377
],
[
0.47911,
7.24959,
3.83749
],
[
5.56026,
3.71765,
5.51813
],
[
0.68054,
2.15561,
5.84746
],
[
3.58358,
1.38504,
5.42479
],
[
4.45452,
6.27197,
7.19384
],
[
4.65375,
1.22353,
2.46036
],
[
3.37651,
6.935,
6.14817
],
[
-0.22747,
2.78571,
6.86983
],
[
-0.08656,
7.46333,
2.24551
],
[
6.26696,
0.73871,
2.55286
],
[
7.38389,
6.54822,
9.03291
],
[
5.91099,
4.23515,
-0.27852
],
[
3.9465,
1.35868,
3.78479
],
[
4.97083,
4.22499,
3.99067
],
[
3.80051,
-0.15456,
5.94913
],
[
4.58795,
5.32633,
1.48307
],
[
0.72451,
3.17006,
4.48416
],
[
9.57932,
7.88744,
4.49255
],
[
-0.05159,
9.02028,
-0.06446
],
[
7.35541,
2.22991,
0.51261
],
[
2.53422,
4.25916,
3.06318
],
[
0.24042,
3.68897,
1.91514
],
[
0.61678,
5.65752,
4.02703
],
[
8.94333,
1.08489,
1.9607
],
[
2.06484,
8.20223,
0.80896
],
[
1.56274,
1.13823,
1.90896
],
[
7.10971,
9.47933,
-0.19057
],
[
3.82728,
5.83453,
8.6496
],
[
5.03506,
4.88172,
6.70765
],
[
9.2423,
-0.44977,
7.23812
],
[
3.8647,
0.4304,
1.36555
],
[
0.52776,
6.46964,
-0.22763
],
[
4.52347,
2.76241,
1.80579
],
[
8.30353,
4.89601,
0.10095
],
[
4.73482,
2.37168,
6.03867
],
[
1.45793,
8.75347,
6.44696
],
[
0.21477,
0.75361,
5.32607
],
[
8.77906,
5.06108,
7.28469
],
[
1.59291,
-0.1663,
9.17365
],
[
2.22741,
1.89464,
6.28227
],
[
9.90776,
1.62169,
-0.3792
],
[
7.30193,
3.71941,
5.52887
],
[
1.93543,
7.89331,
4.2229
],
[
5.39949,
7.54878,
7.80169
],
[
5.70877,
7.16526,
0.37846
],
[
7.4613,
2.76556,
8.03885
]
] |
[
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_4548"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3214925586165936049794827
|
3214925586165936049794827535278142233431090067517105253759756196469565982842634380731940599744254580491621801433236461131166662873976955045390912155629673
| 2025-04-16T20:25:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.145479
|
[
[
-1.491663,
-0.433774,
-2.339538
],
[
0.045905,
0.180186,
1.041661
],
[
-6.700465,
-1.999717,
-5.268736
],
[
-4.444445,
-0.803141,
0.722251
],
[
0.933081,
-1.899112,
2.062131
],
[
2.382377,
2.775373,
-0.785864
],
[
1.653928,
0.054282,
1.738755
],
[
0.293369,
-0.961405,
3.801595
],
[
-1.877335,
-1.266296,
3.093212
],
[
2.919766,
-0.00224,
2.794839
],
[
1.415129,
1.686062,
-1.648204
],
[
-1.343767,
-3.097381,
-1.30743
],
[
1.043484,
-2.366327,
-0.55181
],
[
3.870618,
1.742143,
-0.112658
],
[
1.679391,
-1.255604,
0.541004
],
[
0.481834,
3.174335,
2.118494
],
[
2.303178,
2.334504,
-1.619795
],
[
-1.396352,
0.489322,
-0.234409
],
[
-0.773162,
1.651648,
-0.342378
],
[
0.129696,
-0.059244,
3.066308
],
[
2.259237,
-0.729009,
1.860883
],
[
-0.214019,
1.003773,
-0.754255
],
[
0.627731,
-2.485681,
-1.846143
],
[
-1.139126,
0.127294,
0.09569
],
[
0.514957,
-1.345242,
-0.046764
],
[
3.788792,
-0.769514,
-0.711508
],
[
0.922039,
0.649161,
0.708
],
[
3.63683,
-0.006192,
3.167985
],
[
0.282264,
0.366676,
-0.16573
],
[
3.427756,
-0.36795,
0.108768
],
[
-1.183421,
1.774298,
0.068339
],
[
-1.593873,
-0.18966,
0.529737
],
[
1.014116,
1.503589,
-1.091448
],
[
-0.113724,
-0.313305,
0.603033
],
[
3.340583,
1.165914,
-2.116131
],
[
-1.429029,
-1.616516,
-2.885838
],
[
0.58317,
1.707117,
-0.627923
],
[
3.336424,
0.67177,
-0.133146
],
[
0.149212,
-0.251973,
-0.890545
],
[
-3.482965,
2.13821,
0.703844
],
[
-0.325985,
1.114297,
-0.842577
],
[
0.25522,
1.091478,
-1.017172
],
[
-1.179131,
2.521195,
0.540307
],
[
-1.236422,
0.90757,
-1.099195
],
[
-2.024615,
-0.361844,
-0.787768
],
[
-2.303578,
-0.736087,
-0.636927
],
[
-0.750871,
2.092567,
1.186305
],
[
-2.695688,
-0.280986,
2.487514
],
[
-0.879532,
-3.008919,
-1.015103
],
[
1.261661,
0.290288,
0.376937
],
[
-1.971999,
-3.417175,
2.106961
],
[
-0.65266,
-0.974,
-4.530621
],
[
-0.420961,
-1.280697,
0.801307
],
[
-0.64983,
-0.889221,
-0.540298
],
[
1.174155,
0.808667,
1.329269
],
[
1.985041,
-0.503591,
-2.117476
],
[
-3.228186,
0.006256,
-3.643229
],
[
-1.998034,
-0.57165,
0.36521
],
[
-1.436908,
-1.211759,
1.647295
],
[
1.211826,
1.392952,
2.016376
]
] |
[] | null | null | null | null | null | null | 8.755266
| 2.809103
| null |
CO_1788569044937747814981078
|
178856904493774781498107861765144564915813341603565562702143642267201028442582139265429618070449007880556209625366502253780637607526501391628850500135776
|
3786940639302889591501305249957084865102007436538046695943795556112777950886775204708966367684972940758449126158143437054995755560359624534360822023075756
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.53854,
3.79876,
-0.03606
],
[
0.7778,
7.96836,
1.45156
],
[
4.26394,
4.35454,
3.08694
],
[
5.20222,
5.90387,
0.63548
],
[
0.15451,
-0.26374,
9.67377
],
[
0.22183,
8.62654,
6.31482
],
[
9.22169,
6.0011,
-0.4725
],
[
1.20914,
3.91467,
3.75977
],
[
3.22149,
8.11097,
5.69065
],
[
8.00775,
3.49255,
7.0743
],
[
2.74767,
0.00693,
1.37282
],
[
7.54921,
1.23734,
1.65952
],
[
0.38856,
2.11278,
1.83995
],
[
6.76396,
8.00378,
-0.23957
],
[
0.8615,
6.94676,
4.22214
],
[
5.56026,
3.71765,
5.51813
],
[
0.57817,
1.82844,
6.15658
],
[
3.74392,
1.24054,
5.53507
],
[
4.82249,
5.93421,
7.63419
],
[
4.84098,
1.38685,
2.52042
],
[
3.84179,
6.9351,
6.67181
],
[
9.41235,
2.43352,
6.81462
],
[
0.36871,
8.12086,
3.12654
],
[
6.47218,
1.24203,
2.87212
],
[
8.14763,
7.10817,
0.05856
],
[
6.13804,
4.6128,
0.65846
],
[
3.85345,
1.02676,
3.86237
],
[
5.19324,
4.69245,
4.23129
],
[
4.14328,
-0.31374,
6.00323
],
[
3.86854,
5.49465,
1.85855
],
[
0.73118,
2.54066,
4.64227
],
[
-0.09906,
7.32641,
5.46578
],
[
-0.0433,
9.03623,
0.5488
],
[
7.25099,
2.33589,
0.52273
],
[
2.77517,
3.94535,
4.09193
],
[
0.91223,
3.61378,
2.25071
],
[
0.44645,
5.30323,
4.14638
],
[
8.96862,
1.56058,
2.28463
],
[
2.37466,
8.37906,
1.5755
],
[
1.93641,
1.21184,
2.08001
],
[
7.25946,
9.44571,
0.43488
],
[
4.12776,
5.32684,
9.0527
],
[
5.25595,
4.56167,
6.88486
],
[
-0.33494,
8.62556,
7.85253
],
[
4.42694,
0.28964,
1.42649
],
[
0.74352,
6.55952,
0.61258
],
[
4.65073,
2.94356,
2.16748
],
[
9.10682,
4.39981,
0.0338
],
[
4.86412,
2.39575,
5.94102
],
[
1.82698,
8.59731,
6.46138
],
[
0.26659,
0.31936,
5.80844
],
[
8.62923,
4.97215,
7.94921
],
[
1.83047,
-0.202,
9.69938
],
[
2.38558,
1.8382,
6.39302
],
[
9.87704,
1.63465,
-0.18326
],
[
7.15115,
3.76574,
5.76831
],
[
2.59575,
6.98708,
4.70974
],
[
6.14007,
7.0262,
8.0904
],
[
5.7048,
7.44419,
0.78943
],
[
6.9552,
2.80851,
8.15066
]
] |
[
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_9069"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3218079139864429670983866
|
3218079139864429670983866385561998711409703337072200530764527457479658283514362868141028408840745135315571662731003749807338677681622628595979783847416389
| 2025-04-16T20:59:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.774208
|
[
[
0.645696,
-3.074427,
2.962008
],
[
-0.975845,
-2.575039,
4.166882
],
[
1.413796,
-0.463576,
-4.929204
],
[
2.017503,
-0.540275,
-3.728121
],
[
-0.264738,
1.34758,
-4.011944
],
[
-4.187853,
0.136138,
0.438909
],
[
0.812044,
3.87219,
-3.442007
],
[
-4.449353,
1.00713,
2.452631
],
[
1.320711,
-1.868579,
3.058012
],
[
-1.823568,
3.355834,
-0.813224
],
[
4.501332,
3.003467,
0.51562
],
[
-0.495511,
-1.593318,
-1.784799
],
[
0.32524,
0.628129,
0.912586
],
[
3.417579,
0.199778,
3.229117
],
[
-0.133679,
0.758771,
-2.290316
],
[
-0.813151,
-2.394118,
-1.469421
],
[
-2.823786,
-1.120851,
-0.769575
],
[
-0.371973,
1.770921,
-1.557067
],
[
0.150768,
1.409725,
3.402115
],
[
1.078593,
-1.03453,
-1.94983
],
[
-0.522459,
0.995654,
-1.41642
],
[
0.681602,
-1.030421,
0.745136
],
[
-0.843238,
0.424752,
-2.159795
],
[
1.618059,
0.378272,
0.192395
],
[
-0.417857,
2.544809,
0.523483
],
[
-4.009856,
2.753452,
-1.053879
],
[
0.109588,
0.55215,
0.13215
],
[
0.254215,
-0.055846,
1.318338
],
[
1.619623,
1.692943,
2.071341
],
[
-3.328078,
-0.236873,
4.880155
],
[
2.309225,
0.93189,
-1.830906
],
[
0.055583,
1.678474,
2.663404
],
[
-1.741523,
-4.54666,
0.94765
],
[
-0.161032,
2.259924,
-2.431274
],
[
1.352561,
0.618468,
1.169206
],
[
-1.195263,
-2.859205,
-0.847937
],
[
0.353622,
-1.329476,
-1.305407
],
[
-1.274301,
0.535619,
0.298216
],
[
1.725176,
-2.562893,
0.00704
],
[
-0.329614,
1.5502,
2.107709
],
[
0.450722,
1.387468,
0.733709
],
[
2.111216,
1.355258,
0.751819
],
[
-0.055641,
-1.139352,
-1.42988
],
[
-0.615731,
0.611343,
0.116411
],
[
-1.568021,
-1.848917,
0.179303
],
[
0.43839,
0.439778,
0.011924
],
[
0.67285,
1.463691,
3.014355
],
[
-0.006264,
-4.665962,
0.585927
],
[
-0.754415,
0.430285,
-0.513389
],
[
3.148105,
-0.83244,
-1.596891
],
[
1.781545,
-0.538115,
1.87864
],
[
-0.909177,
-2.91922,
-0.142115
],
[
-1.610957,
0.79114,
-3.022812
],
[
2.982009,
-0.365347,
1.489207
],
[
-0.024817,
2.324843,
-1.49093
],
[
2.515582,
-0.904982,
2.006124
],
[
-0.267407,
-1.904584,
-0.592851
],
[
-3.784024,
0.155418,
-2.532594
],
[
-1.144495,
-0.838494,
-0.910712
],
[
1.000797,
-0.137178,
1.081362
]
] |
[] | null | null | null | null | null | null | 5.911694
| 3.029544
| null |
CO_9154180744745702470476062
|
9154180744745702470476062225931571289421776350917575241324639352362234897438264753496023519291492706164991674806029004006727839512294728358629581550701552
|
6926439319823115569405118749196523926571774731947241472118044243253299997127553990675909421958381440667230634266851448696809342701893062546914480230745978
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.19092,
3.14134,
9.39713
],
[
0.9549,
7.75465,
0.21447
],
[
4.15343,
4.11129,
2.70628
],
[
5.18899,
5.75016,
0.2314
],
[
0.23067,
-0.11666,
9.06217
],
[
0.13464,
9.10695,
5.40466
],
[
8.8375,
5.18208,
8.93777
],
[
1.09799,
4.00593,
3.16248
],
[
2.73548,
8.15313,
5.37745
],
[
8.296,
3.42924,
6.65877
],
[
2.51897,
0.05446,
0.82929
],
[
7.44986,
0.94276,
1.41968
],
[
0.18826,
1.78362,
1.51392
],
[
6.40824,
7.29388,
9.19711
],
[
0.80203,
7.00764,
3.52791
],
[
5.56026,
3.71765,
5.51813
],
[
0.52014,
2.11817,
5.39116
],
[
3.68166,
1.1789,
5.30012
],
[
4.48557,
6.02901,
7.29407
],
[
4.56912,
1.44009,
2.29
],
[
3.5036,
7.0202,
6.46331
],
[
9.67663,
2.77531,
6.21994
],
[
0.79134,
7.30261,
1.93768
],
[
6.14388,
0.9855,
2.44151
],
[
8.21352,
6.92919,
-0.68169
],
[
6.37394,
4.46596,
0.06495
],
[
3.81502,
1.27675,
3.68242
],
[
5.10992,
4.09719,
3.96268
],
[
3.65516,
9.33241,
4.83842
],
[
4.69127,
5.20439,
1.56064
],
[
0.08069,
3.06407,
4.17759
],
[
9.67127,
7.80708,
3.91025
],
[
0.23938,
9.09979,
-0.3292
],
[
7.54967,
2.32462,
0.60819
],
[
2.64152,
4.08138,
3.14617
],
[
0.66173,
3.47674,
1.71602
],
[
0.64962,
5.46235,
3.93015
],
[
9.03747,
0.84293,
1.96479
],
[
2.44896,
8.27324,
0.29138
],
[
1.49937,
0.81643,
1.78613
],
[
7.05965,
9.37784,
-0.24217
],
[
3.77526,
5.28481,
8.70585
],
[
5.05296,
4.76256,
6.58401
],
[
9.56793,
-0.43768,
7.17702
],
[
4.09794,
0.49542,
1.07898
],
[
0.37196,
5.76906,
9.42998
],
[
4.21096,
2.83814,
1.53632
],
[
8.74872,
4.73159,
0.0826
],
[
4.87211,
2.16573,
5.9358
],
[
1.44253,
8.68987,
6.25067
],
[
9.73209,
0.59457,
4.66997
],
[
8.76349,
4.96305,
7.2845
],
[
1.87675,
0.08182,
9.28308
],
[
2.06012,
1.77021,
5.42116
],
[
9.81331,
1.49443,
-0.408
],
[
7.15166,
3.70749,
5.34425
],
[
2.24544,
7.67848,
3.95787
],
[
5.99134,
6.74954,
7.77732
],
[
5.93669,
7.19694,
0.53527
],
[
7.24197,
2.77362,
7.77124
]
] |
[
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_3076"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3218495644604467437195414
|
3218495644604467437195414803569547208813676110356654563420243887042865288047597204402477635675400109730353868873383701215867516486987283702980627057198603
| 2025-04-16T18:16:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.693332
|
[
[
-2.121226,
-1.666897,
2.607987
],
[
2.100209,
-0.14613,
1.912792
],
[
-0.007456,
-2.147719,
-3.263454
],
[
2.610624,
-0.168891,
3.656381
],
[
0.439828,
-0.123416,
5.787219
],
[
-1.478189,
-0.156963,
-2.42248
],
[
-1.456362,
-2.29262,
1.393078
],
[
-1.974019,
0.581936,
0.863689
],
[
-3.238107,
-0.693871,
1.454615
],
[
-0.997728,
-3.632492,
-4.765857
],
[
-3.690146,
-0.948271,
-2.531011
],
[
2.334106,
1.708162,
0.368952
],
[
0.455333,
-0.669862,
2.799633
],
[
-1.730813,
1.386199,
-0.568407
],
[
0.764656,
-0.793363,
-3.68622
],
[
-0.696282,
1.816654,
0.070124
],
[
-2.557437,
0.047518,
1.020142
],
[
-4.4935,
-2.755914,
1.907588
],
[
-1.35897,
-5.09635,
1.08086
],
[
0.546499,
2.361347,
-2.640483
],
[
-2.128079,
3.680434,
-1.143352
],
[
1.222169,
1.291643,
-1.014192
],
[
1.694622,
-1.7591,
0.429546
],
[
-1.096982,
-0.390644,
-0.098127
],
[
-2.950758,
2.333594,
1.284335
],
[
0.40734,
-0.736678,
-1.05011
],
[
2.178053,
-0.884717,
-1.286224
],
[
-0.794883,
0.147474,
2.176115
],
[
1.839675,
0.090648,
-0.970083
],
[
1.700732,
-2.760616,
2.466946
],
[
0.276675,
-1.169769,
-1.253624
],
[
-0.48856,
2.516154,
0.80942
],
[
-0.73585,
1.779735,
-1.352356
],
[
-0.493334,
1.719294,
-0.281134
],
[
-1.289837,
2.785243,
-0.108416
],
[
-0.897386,
0.395763,
0.438568
],
[
1.668687,
0.221933,
0.870638
],
[
-0.056835,
0.791177,
-0.571839
],
[
-1.549506,
3.578442,
0.188308
],
[
1.229796,
-2.215791,
-1.487964
],
[
-0.684413,
-3.960513,
-0.618262
],
[
-0.847857,
2.107538,
-3.799652
],
[
-0.056052,
-1.445914,
-0.326909
],
[
-3.143898,
0.22518,
-3.637148
],
[
0.668815,
0.884373,
2.190886
],
[
0.270796,
-0.252735,
-0.176284
],
[
-1.236132,
0.76208,
0.801793
],
[
0.969157,
1.371627,
-0.898343
],
[
3.303184,
3.910012,
-0.199783
],
[
5.283869,
-2.162004,
-0.94646
],
[
-1.010546,
-0.20024,
1.403388
],
[
1.753241,
1.349371,
-0.322996
],
[
1.620561,
-0.681863,
1.929943
],
[
1.178251,
-0.145568,
-0.926541
],
[
0.893381,
-0.867669,
-1.498452
],
[
5.482493,
-1.722173,
1.150725
],
[
-0.556884,
0.891215,
1.19921
],
[
2.610694,
0.891113,
2.307577
],
[
1.105889,
0.766293,
-1.947318
],
[
-0.816724,
0.251821,
1.246058
]
] |
[] | null | null | null | null | null | null | 6.074854
| 3.009418
| null |
CO_1959441167577903791178024
|
1959441167577903791178024207602029093674146511652897426603058998984501520669846206335581137135113600996803840780196714365789402982700422113845371802150824
|
1080909782283150122956157883305037510800269318707641849636689162781156733394962404456050100856454690586375529070625771389951946843455393949197835391414938
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.14283,
2.38556,
9.47224
],
[
0.95149,
7.21846,
0.75431
],
[
4.45871,
3.84389,
2.7502
],
[
5.12353,
5.17953,
0.16415
],
[
0.41841,
9.01665,
8.60265
],
[
0.39301,
8.71239,
5.84204
],
[
9.51086,
5.07055,
-0.56035
],
[
1.53484,
3.63286,
3.30167
],
[
3.19866,
7.96123,
5.60373
],
[
8.21611,
3.08822,
7.00889
],
[
2.80335,
9.31395,
0.80714
],
[
7.53256,
0.45364,
1.62634
],
[
0.39818,
1.38846,
1.58875
],
[
7.29724,
7.19205,
0.04343
],
[
0.94327,
6.81692,
3.78731
],
[
5.56026,
3.71765,
5.51813
],
[
0.83485,
1.84793,
5.75474
],
[
3.74966,
1.20462,
5.57908
],
[
4.99969,
6.23083,
7.52187
],
[
4.92815,
0.75958,
2.85865
],
[
4.03788,
6.78254,
6.40149
],
[
9.4748,
2.076,
6.46487
],
[
0.31189,
7.61883,
2.31573
],
[
6.56543,
0.42423,
2.98922
],
[
8.73255,
6.38546,
-0.12825
],
[
6.19863,
3.92623,
-0.03611
],
[
3.707,
0.79666,
4.01558
],
[
5.55055,
4.25432,
3.86584
],
[
3.81987,
-0.30445,
6.29283
],
[
3.97803,
4.93529,
1.35329
],
[
0.81121,
3.16414,
4.7623
],
[
0.00818,
7.16757,
5.04886
],
[
0.11962,
7.54313,
9.40901
],
[
7.27654,
1.44173,
0.34421
],
[
3.13306,
3.19618,
3.49384
],
[
1.06217,
2.87341,
1.93167
],
[
0.8664,
5.20358,
3.24027
],
[
9.09071,
0.8498,
2.16813
],
[
2.65766,
7.50631,
0.88647
],
[
1.74271,
0.54583,
2.2077
],
[
7.63032,
8.78519,
0.46082
],
[
4.18723,
5.26879,
8.79484
],
[
5.44592,
5.01371,
6.52589
],
[
-0.31813,
9.08112,
7.2622
],
[
4.36213,
9.6022,
0.98175
],
[
0.96981,
5.60407,
0.27222
],
[
5.10826,
2.32007,
2.21651
],
[
8.84106,
3.68705,
0.20596
],
[
4.72334,
2.30584,
5.98037
],
[
1.7185,
8.3439,
6.56303
],
[
0.62262,
0.21371,
5.25812
],
[
8.49432,
4.37608,
7.85668
],
[
2.02309,
-0.47948,
9.57036
],
[
2.3216,
1.76022,
6.38269
],
[
0.01849,
1.03195,
0.08479
],
[
7.05096,
3.4337,
5.78805
],
[
2.59509,
7.20976,
4.17202
],
[
6.1119,
6.9332,
8.34656
],
[
6.16339,
6.338,
0.97423
],
[
7.41014,
1.99955,
7.90909
]
] |
[
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_7879"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3220474497957731125294941
|
3220474497957731125294941321973186491419336904681669782571539450994606228679804800509945606369508305428124978071701697695434899886244120156106265645268780
| 2025-04-16T21:52:07
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.393482
|
[
[
1.232029,
-1.494105,
1.461424
],
[
-2.483116,
2.864152,
1.768297
],
[
1.431901,
-2.118418,
-1.284193
],
[
2.754783,
0.291016,
1.278193
],
[
1.084785,
-4.026682,
-4.298175
],
[
3.060134,
2.680709,
-0.524032
],
[
1.172568,
4.877869,
-1.058378
],
[
-0.280022,
-4.620677,
-1.686122
],
[
-5.11586,
-0.013572,
-1.724616
],
[
-1.46018,
1.350565,
2.159937
],
[
0.34989,
0.134924,
0.297108
],
[
0.568559,
2.896477,
1.718674
],
[
1.456215,
0.457238,
-1.53881
],
[
-1.73076,
-2.144266,
-0.314982
],
[
-1.380223,
3.102448,
1.321691
],
[
-4.758829,
0.438398,
-3.650996
],
[
0.115214,
-2.398721,
1.134456
],
[
-3.572538,
-1.819429,
0.566261
],
[
2.446995,
-0.665973,
0.373583
],
[
-2.454717,
3.490112,
-1.837874
],
[
-0.211113,
-1.322536,
-0.024619
],
[
2.757491,
-1.739993,
-1.75435
],
[
0.164166,
0.557239,
-2.319611
],
[
4.828792,
-2.418451,
0.227227
],
[
0.745024,
-3.936367,
-0.220585
],
[
2.827333,
-1.251223,
-0.735391
],
[
1.809806,
-0.672103,
-1.839157
],
[
1.369852,
0.211357,
2.387623
],
[
0.485533,
2.389855,
-1.100529
],
[
-0.809548,
2.191513,
-1.891929
],
[
0.479481,
3.414986,
-0.465107
],
[
-0.064531,
-0.780651,
-0.356611
],
[
1.331085,
-0.40691,
0.513041
],
[
0.221339,
1.834174,
-2.309195
],
[
2.165802,
1.719829,
-0.140342
],
[
-0.697783,
1.209555,
1.938898
],
[
-0.771049,
1.643593,
1.307673
],
[
-5.528435,
-2.339565,
0.508291
],
[
1.117198,
-2.180408,
-0.137426
],
[
-0.758333,
0.170101,
0.520264
],
[
0.043429,
-0.216149,
-0.550198
],
[
-0.306329,
-0.600769,
-0.33299
],
[
-0.996558,
3.861127,
2.754714
],
[
-1.738514,
0.229057,
3.8482
],
[
0.682075,
0.125107,
0.93328
],
[
-2.087392,
-3.622566,
-1.134483
],
[
-3.921903,
1.095004,
2.250863
],
[
-1.611161,
-0.336009,
1.502136
],
[
0.49678,
-0.426635,
1.170931
],
[
3.176809,
-1.646392,
-0.829515
],
[
0.395108,
-0.945335,
1.080562
],
[
0.839609,
0.766098,
1.632912
],
[
-0.547609,
-0.789565,
-1.210928
],
[
2.869699,
-0.662068,
0.49368
],
[
-1.691247,
2.906715,
1.201044
],
[
1.393157,
-0.899922,
-0.331631
],
[
2.782014,
0.650971,
1.532022
],
[
-0.375433,
-1.249665,
-0.583121
],
[
-0.603474,
-0.203475,
-1.175101
],
[
-2.722096,
0.397852,
-0.498059
]
] |
[] | null | null | null | null | null | null | 6.024576
| 3.000389
| null |
CO_4107066382123116511316842
|
4107066382123116511316842448913868192221467602841677950073580675593054830139974380963874346041975069640294960646798217633558967193712593814458462942882382
|
11792517275982031958583808164114681874500409435165649779423993248950260028665692272595506818051237803033181681016460216015504558994252258999489324186550047
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.82087,
2.43518,
9.16361
],
[
1.20237,
7.30977,
0.19828
],
[
4.36537,
3.51085,
2.73818
],
[
4.9214,
5.11264,
0.07175
],
[
0.22925,
9.2277,
8.31941
],
[
-0.12727,
8.52252,
5.18568
],
[
8.78896,
4.65514,
8.72269
],
[
1.40271,
3.4518,
2.72199
],
[
2.99274,
8.10386,
5.49301
],
[
8.25641,
2.8036,
6.49779
],
[
2.81199,
9.68184,
0.02612
],
[
7.67995,
0.37148,
1.26265
],
[
0.55565,
1.49753,
1.16613
],
[
7.00782,
7.3528,
-0.432
],
[
1.13585,
6.50097,
3.30805
],
[
5.56026,
3.71765,
5.51813
],
[
0.36061,
1.65956,
4.90488
],
[
3.64418,
1.15557,
5.2671
],
[
4.39046,
6.10021,
7.52812
],
[
5.01765,
0.68209,
2.5303
],
[
3.53662,
7.15125,
6.66574
],
[
9.37428,
2.50444,
5.4843
],
[
0.85044,
7.13319,
1.86909
],
[
6.51469,
0.33103,
2.54377
],
[
7.99101,
6.23916,
8.86216
],
[
5.27672,
3.24079,
9.25385
],
[
3.88923,
0.58696,
3.76781
],
[
5.00237,
4.30584,
3.96469
],
[
3.99157,
-0.36153,
6.10663
],
[
4.27861,
4.44745,
1.43019
],
[
0.46371,
2.21117,
3.41239
],
[
-0.1547,
7.15254,
4.30171
],
[
-0.14696,
7.93456,
9.25465
],
[
7.12667,
1.5833,
0.29382
],
[
2.8567,
2.87,
3.0985
],
[
1.14864,
3.03128,
1.09839
],
[
1.14949,
4.92451,
3.04665
],
[
9.31889,
0.86641,
1.54932
],
[
2.59132,
8.10058,
0.20715
],
[
1.87963,
0.63083,
1.58678
],
[
7.51795,
8.61533,
0.38625
],
[
3.67797,
5.3816,
8.84491
],
[
4.99729,
4.71656,
6.58538
],
[
9.49374,
8.83532,
6.33104
],
[
4.38298,
0.16318,
1.06476
],
[
0.40949,
5.41551,
9.42049
],
[
5.47056,
2.31503,
2.17211
],
[
8.52773,
4.01942,
-0.34318
],
[
4.56213,
2.3996,
5.56561
],
[
1.45391,
8.80035,
5.67821
],
[
9.62713,
0.0864,
4.39158
],
[
8.67667,
4.25104,
7.13134
],
[
1.99906,
-0.21691,
8.99196
],
[
1.90708,
1.64412,
5.43497
],
[
-0.22686,
0.74323,
9.47357
],
[
7.0289,
3.29523,
5.55667
],
[
2.41219,
7.07315,
4.09238
],
[
5.54964,
7.13612,
8.24277
],
[
6.17191,
6.2197,
0.55588
],
[
7.81027,
1.86644,
7.79865
]
] |
[
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_7359"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3223937868416449208895675
|
3223937868416449208895675574640908220025032576297459393990770543641255717310059917646966667699965592715910188199230934877553937290819472489881375337485933
| 2025-04-16T15:42:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.940111
|
[
[
1.171398,
2.182847,
-1.752812
],
[
3.315308,
0.921917,
-0.450949
],
[
-1.760511,
4.348361,
3.173255
],
[
0.574104,
0.645202,
-1.629583
],
[
1.911293,
0.456437,
2.66549
],
[
-0.864053,
-0.458698,
4.641514
],
[
1.068613,
-1.542101,
-2.5864
],
[
-5.258167,
1.763052,
0.191457
],
[
1.011622,
0.841793,
0.342349
],
[
-0.392942,
2.69416,
1.57034
],
[
-3.418942,
-2.155542,
-3.465
],
[
-0.160628,
3.060539,
1.991497
],
[
4.969614,
-0.187021,
-2.027821
],
[
-1.27035,
3.750388,
-2.815518
],
[
0.341956,
-1.61331,
-1.414259
],
[
2.471391,
3.261681,
-0.208062
],
[
-3.095913,
2.317732,
0.208585
],
[
0.897747,
2.788788,
-0.955379
],
[
-2.036321,
3.926916,
3.868346
],
[
1.480509,
-2.525002,
1.104891
],
[
1.341192,
-0.381279,
1.840883
],
[
0.524658,
0.389073,
1.302173
],
[
-1.30825,
0.911166,
3.489424
],
[
-0.507736,
0.041657,
-0.804275
],
[
2.95731,
-2.710818,
-0.680961
],
[
1.363298,
-2.00654,
-1.709779
],
[
-0.177429,
-0.619971,
-0.596095
],
[
-2.002212,
0.281798,
-6.124844
],
[
-0.106499,
0.054475,
-0.662902
],
[
0.038335,
0.289534,
1.85618
],
[
0.636312,
-0.614517,
-0.429992
],
[
0.537794,
-1.934897,
-1.391571
],
[
-2.224071,
2.137442,
-2.704647
],
[
-0.651918,
0.239888,
0.811443
],
[
4.680971,
-0.814155,
-0.137916
],
[
-1.081293,
-2.857889,
-1.310823
],
[
1.070748,
-0.451439,
0.12507
],
[
0.110943,
0.144927,
0.875201
],
[
3.262222,
1.563647,
-0.25749
],
[
-3.580655,
3.572892,
3.461462
],
[
-0.974813,
-5.176767,
-0.821859
],
[
0.111245,
0.136505,
1.301605
],
[
2.885181,
-5.76457,
-3.736179
],
[
0.201267,
-0.413605,
-0.205489
],
[
0.135313,
0.856792,
0.811159
],
[
-2.461365,
-1.505847,
-2.111026
],
[
-0.187275,
-0.525284,
-1.095079
],
[
-0.026588,
0.824175,
0.747968
],
[
-3.150721,
-4.979971,
1.602513
],
[
-0.298362,
-0.566768,
-0.315649
],
[
0.072212,
-0.751787,
-3.439049
],
[
-0.061494,
0.47291,
2.500603
],
[
0.588466,
-2.160405,
-0.275433
],
[
4.615159,
-1.885217,
1.119377
],
[
-1.684363,
-0.073803,
1.261063
],
[
0.331292,
0.153372,
0.879304
],
[
-1.758473,
0.657366,
-0.111942
],
[
0.652281,
0.813082,
1.379699
],
[
-3.608715,
-1.02706,
-0.134579
],
[
-1.266143,
-0.799192,
1.224359
]
] |
[] | null | null | null | null | null | null | 7.450743
| 3.08389
| null |
CO_8632050475375407011146313
|
8632050475375407011146313204871843097122422237072088003536081209723890804985519226835922700759320624754109201139716329249620198394838662737452212487555723
|
482133713833695743165502129655093107735745546802289467978719619109426225980446606752115077338266540959042905437603217197734863347575926270583444936357061
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.03669,
2.6382,
9.19103
],
[
0.88209,
7.55302,
0.33088
],
[
4.53873,
3.7338,
2.55969
],
[
5.31244,
5.44956,
0.20395
],
[
0.61271,
-0.41956,
8.58679
],
[
0.27701,
9.12098,
5.2007
],
[
8.98416,
4.93183,
8.85738
],
[
1.48999,
4.07126,
2.91938
],
[
2.98188,
8.08574,
5.31442
],
[
8.32876,
3.07341,
6.36661
],
[
3.07387,
9.59612,
0.24391
],
[
7.79046,
0.59924,
0.99278
],
[
0.55476,
1.88437,
1.04154
],
[
7.12235,
7.44837,
-0.49963
],
[
0.9191,
7.24636,
3.29401
],
[
5.56026,
3.71765,
5.51813
],
[
0.78408,
2.10087,
5.05861
],
[
3.82228,
1.18687,
5.3631
],
[
4.55475,
6.07352,
7.3074
],
[
5.24657,
1.06793,
2.34958
],
[
3.4337,
6.89389,
6.27868
],
[
9.45413,
2.26111,
5.61367
],
[
0.33577,
7.70886,
1.79791
],
[
6.89397,
0.67688,
2.41365
],
[
8.1525,
6.38274,
8.99822
],
[
6.1869,
4.16283,
-0.18375
],
[
4.42596,
1.13602,
3.78681
],
[
5.24608,
4.18356,
4.06452
],
[
4.06841,
-0.3236,
5.93596
],
[
4.34263,
4.87469,
1.33522
],
[
0.5366,
3.32759,
4.04034
],
[
-0.20116,
7.86984,
4.36875
],
[
0.27762,
7.97882,
9.02356
],
[
7.41023,
1.72571,
-0.13432
],
[
2.94589,
3.67397,
3.09668
],
[
0.95748,
3.4825,
1.50137
],
[
0.88094,
5.61846,
3.12477
],
[
9.35913,
0.95881,
1.31169
],
[
2.42244,
8.0473,
0.64354
],
[
2.19316,
0.93285,
1.31069
],
[
7.45545,
9.11202,
-0.35125
],
[
4.04102,
5.33929,
8.73008
],
[
5.02541,
5.06756,
6.33612
],
[
9.64078,
-0.46865,
6.87357
],
[
4.69417,
-0.04509,
1.2224
],
[
0.87597,
5.97325,
0.02143
],
[
5.3413,
2.58551,
1.86381
],
[
8.75932,
4.12055,
-0.35771
],
[
4.85703,
2.42945,
5.92834
],
[
1.71798,
8.87635,
5.92089
],
[
0.35412,
0.60066,
4.84948
],
[
9.0206,
4.45113,
7.10295
],
[
2.29919,
-0.23883,
9.0108
],
[
2.30416,
2.07782,
5.41104
],
[
0.25495,
1.09561,
9.28607
],
[
7.17547,
3.507,
5.28512
],
[
2.56964,
7.51364,
3.81681
],
[
5.82335,
6.88194,
7.95613
],
[
6.65305,
6.54291,
0.72956
],
[
7.4096,
2.44008,
7.56098
]
] |
[
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_3737"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3235813660653756554912527
|
3235813660653756554912527637055892374024441937327587165060984094229458906850185396034706515609856637564958844448241238462505597640547392158221710864570053
| 2025-04-16T16:23:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.96859
|
[
[
-3.136556,
-3.318015,
3.513331
],
[
-0.784066,
-0.085854,
-5.968436
],
[
0.148548,
0.455179,
-2.354789
],
[
-0.689428,
-1.525783,
-0.093738
],
[
1.584992,
0.697572,
1.068348
],
[
2.909795,
2.479108,
-1.169963
],
[
1.543315,
0.572156,
0.568242
],
[
-1.400785,
0.902206,
-0.702613
],
[
1.310036,
2.801479,
6.048511
],
[
2.441955,
-4.185757,
6.329313
],
[
-3.813901,
-1.644498,
-0.507228
],
[
2.52042,
-4.401877,
-0.559221
],
[
3.105875,
3.770509,
-2.050622
],
[
1.742332,
-1.441326,
-0.113862
],
[
1.067426,
-2.02166,
0.059631
],
[
-3.622914,
2.10397,
1.277971
],
[
3.767067,
-5.428377,
1.178737
],
[
-3.153435,
-0.190288,
1.920708
],
[
-2.720002,
-2.069573,
-2.801328
],
[
-3.443161,
4.226181,
1.750424
],
[
1.652539,
0.210831,
1.756922
],
[
-2.060381,
1.948887,
1.190437
],
[
-1.39826,
0.148721,
3.701274
],
[
-1.366668,
-0.133524,
1.518771
],
[
-1.486932,
1.706821,
-0.962902
],
[
-2.431988,
3.408479,
0.373095
],
[
2.78382,
0.777248,
-0.857668
],
[
0.378267,
-1.939132,
1.83557
],
[
-0.364858,
-1.561669,
-0.953013
],
[
0.153731,
0.150161,
-1.465739
],
[
-2.327512,
1.414425,
-0.935526
],
[
-0.897209,
-1.024667,
-0.223131
],
[
1.053637,
0.129992,
0.046741
],
[
-0.594906,
1.597202,
-1.687434
],
[
4.619109,
0.291721,
0.149133
],
[
-1.997008,
-0.846797,
-1.547228
],
[
-0.627377,
2.297683,
-0.059875
],
[
-3.345871,
-0.107914,
1.904477
],
[
2.026584,
2.551349,
-0.083958
],
[
1.842891,
-2.584139,
-1.358541
],
[
-0.627047,
-0.550604,
-0.653183
],
[
-0.268301,
-0.122061,
-0.168871
],
[
2.16179,
-1.493354,
-0.606667
],
[
-1.159449,
-0.862752,
-1.986404
],
[
1.543652,
-0.303071,
-2.138959
],
[
-0.186573,
1.431386,
2.37637
],
[
1.964949,
-1.489719,
1.735001
],
[
3.033492,
2.356527,
0.946716
],
[
0.66332,
-0.791497,
-0.492221
],
[
-1.276861,
0.669238,
-2.516492
],
[
0.666486,
-0.974477,
2.019257
],
[
-2.558916,
0.60375,
-1.417203
],
[
-1.112639,
0.632175,
1.543999
],
[
1.698855,
-0.848322,
-0.04945
],
[
1.320853,
-2.446616,
2.101521
],
[
-2.866788,
1.384793,
-4.268974
],
[
-2.775244,
-0.465274,
-2.885827
],
[
1.850472,
2.351278,
0.745398
],
[
0.911688,
0.136594,
1.709016
],
[
2.008385,
0.646963,
-5.722887
]
] |
[] | null | null | null | null | null | null | 7.971443
| 3.26111
| null |
CO_4862650747367521007975999
|
4862650747367521007975999831672301375494535159464682870250466609590648512290003992024300926815981745546239686472755516989656745446986009704845118720186572
|
6653565061282114267565448447301848031932519110657421959892301744731825481206854920343418989513720306471623563514951459321233121502366669687973693717993341
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.19952,
3.32948,
-0.23845
],
[
0.45615,
7.27762,
1.24003
],
[
3.84136,
3.74813,
3.02648
],
[
4.79184,
5.26651,
0.43569
],
[
-0.16059,
9.11872,
9.2189
],
[
-0.15695,
8.68017,
6.28165
],
[
8.90267,
5.34242,
-0.53343
],
[
0.86779,
3.73647,
3.73073
],
[
2.60818,
7.93647,
5.64483
],
[
8.10844,
3.15844,
7.02894
],
[
2.34487,
9.30677,
1.11607
],
[
7.16021,
0.82657,
1.71872
],
[
-0.01443,
1.3478,
1.99999
],
[
6.42848,
7.62893,
-0.17826
],
[
0.36524,
6.88353,
4.06618
],
[
5.56026,
3.71765,
5.51813
],
[
0.24346,
1.82077,
5.95863
],
[
3.47726,
1.21666,
5.71764
],
[
4.30973,
5.96913,
7.59925
],
[
4.51184,
0.80513,
2.8554
],
[
3.25722,
6.66116,
6.42291
],
[
9.15552,
1.93219,
6.69818
],
[
9.73509,
7.13662,
2.22019
],
[
6.12826,
0.92107,
2.92754
],
[
7.78019,
6.47577,
-0.19952
],
[
5.75217,
3.85748,
0.16329
],
[
3.34941,
0.82658,
4.15847
],
[
5.18484,
4.20347,
3.92035
],
[
3.61093,
-0.29926,
6.42045
],
[
3.95116,
4.90937,
1.84521
],
[
0.27073,
2.92421,
4.92249
],
[
9.45533,
7.40595,
4.90118
],
[
9.64447,
8.40257,
-0.07908
],
[
7.20058,
1.97621,
0.7356
],
[
2.40647,
3.85592,
3.79329
],
[
0.51647,
2.89287,
2.4366
],
[
0.33084,
5.21634,
4.03637
],
[
8.74391,
0.55596,
2.20194
],
[
1.97066,
7.62809,
1.4117
],
[
1.32743,
0.5848,
2.50782
],
[
6.77029,
9.09682,
0.45691
],
[
3.70038,
5.05089,
8.85853
],
[
4.85313,
4.90813,
6.47773
],
[
9.24641,
8.99108,
7.37811
],
[
3.78987,
9.23544,
1.78618
],
[
0.3883,
5.94169,
0.20649
],
[
3.86549,
2.30875,
2.12629
],
[
8.35166,
4.1155,
0.40005
],
[
4.60786,
2.41204,
5.94821
],
[
1.40651,
8.27236,
6.81456
],
[
-0.17976,
0.21065,
5.57707
],
[
9.08455,
4.10657,
7.9733
],
[
1.98102,
9.4969,
-0.5277
],
[
1.90141,
1.79825,
6.27456
],
[
9.80303,
1.39883,
-0.09377
],
[
7.14102,
3.66148,
5.98763
],
[
2.01215,
7.34137,
4.33415
],
[
5.41156,
6.91585,
8.20549
],
[
5.32503,
6.79606,
0.66309
],
[
6.97793,
2.33889,
8.23085
]
] |
[
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_4171"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3236716246998064280765318
|
3236716246998064280765318827594526327488852084819254030492615853726577734122959066203341664257334957793427891791210280666924929523389646748920615799594363
| 2025-04-16T16:08:23
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.24266
|
[
[
0.753766,
1.771929,
-0.691695
],
[
0.605107,
3.672186,
0.999403
],
[
-1.319179,
-1.321462,
2.071041
],
[
-0.005252,
4.31124,
-2.370458
],
[
-0.122167,
-2.285177,
-0.272303
],
[
1.498515,
-1.80936,
1.601516
],
[
-1.747661,
1.961269,
3.554471
],
[
-1.450262,
-2.377826,
0.196631
],
[
-4.479345,
0.128172,
3.455329
],
[
-5.297765,
2.927774,
2.145595
],
[
1.392098,
3.113556,
3.995547
],
[
0.533581,
0.851311,
-2.798381
],
[
3.469398,
-0.691033,
2.011861
],
[
-0.124773,
0.150953,
-0.357217
],
[
0.786551,
2.909753,
-0.547769
],
[
-1.267434,
-0.584493,
1.921746
],
[
1.436841,
-1.931135,
1.470465
],
[
0.698264,
0.393169,
-3.580857
],
[
-0.702204,
-1.977224,
-1.344081
],
[
-1.973444,
0.161909,
0.511091
],
[
2.133144,
-1.891667,
0.491798
],
[
2.820026,
-1.034512,
-1.672011
],
[
0.74377,
-0.881056,
0.703676
],
[
1.770569,
-0.254823,
-0.210872
],
[
1.703118,
-1.649291,
0.271669
],
[
2.097317,
-2.288539,
-0.984155
],
[
-0.722173,
-1.041137,
-0.220242
],
[
-0.76375,
-0.409003,
-2.490578
],
[
-0.248002,
2.405932,
0.277245
],
[
-1.253806,
0.692585,
1.386267
],
[
0.026541,
2.656203,
-1.480815
],
[
-0.005293,
-0.026446,
0.110134
],
[
1.462386,
0.28672,
-0.364312
],
[
-0.556434,
-3.658067,
1.101218
],
[
2.232152,
1.847406,
0.205286
],
[
-0.184381,
1.731224,
0.0861
],
[
0.639254,
-0.509402,
0.284128
],
[
-0.378594,
-0.509382,
2.273167
],
[
-1.236701,
-1.587878,
0.041583
],
[
-1.561678,
-1.830428,
-0.649018
],
[
-0.987353,
-1.506744,
0.779898
],
[
-0.186321,
0.28371,
1.419169
],
[
0.307814,
1.293182,
-1.201459
],
[
0.175989,
0.988165,
0.860513
],
[
0.621087,
-0.764791,
-0.414989
],
[
-1.199637,
-2.883649,
-1.46059
],
[
1.483125,
0.649223,
-0.651811
],
[
2.177812,
1.802891,
-1.780863
],
[
-1.301023,
-0.196512,
1.16753
],
[
1.624254,
0.428435,
-1.794168
],
[
0.230791,
3.66461,
-1.590873
],
[
1.165141,
-3.094312,
-4.682597
],
[
-2.815998,
-1.277056,
-1.562809
],
[
-0.057722,
-0.37478,
1.071825
],
[
-0.109723,
0.810866,
-3.614003
],
[
0.032469,
-0.180591,
2.24278
],
[
-1.569558,
-0.761542,
-3.025544
],
[
0.077962,
0.392329,
1.008146
],
[
-0.610753,
-1.906354,
1.096326
],
[
-0.453087,
1.200808,
1.016452
]
] |
[] | null | null | null | null | null | null | 6.421974
| 2.67944
| null |
CO_3411487148896778426513898
|
3411487148896778426513898784216419485946593557481744637463514196890768819833839607816063617571482050573348950895614640533373307462135035880553137952437454
|
3172453841625585961866050588132542895094664061774078612937150928761178716529232980360421142247703703656187807561288971149826615358841999499643192165752684
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.26626,
2.76562,
9.4257
],
[
0.21371,
7.59406,
0.89728
],
[
3.84613,
4.20479,
2.85953
],
[
4.61521,
5.5655,
0.15242
],
[
9.43544,
-0.26197,
9.01073
],
[
-0.30425,
8.6276,
6.14723
],
[
8.51888,
5.51524,
-0.51736
],
[
0.6017,
3.85357,
3.50532
],
[
2.77216,
7.94614,
5.53542
],
[
8.07157,
3.15402,
6.88286
],
[
1.82302,
-0.00073,
0.8988
],
[
6.58755,
0.88247,
1.51723
],
[
9.39821,
1.67555,
1.40761
],
[
6.38445,
7.94962,
-0.5923
],
[
0.17707,
6.82166,
3.97621
],
[
5.56026,
3.71765,
5.51813
],
[
0.40463,
1.79766,
5.98071
],
[
3.56264,
1.16135,
5.8286
],
[
4.37344,
6.05436,
7.45198
],
[
4.0233,
1.17281,
2.68053
],
[
3.29223,
6.81945,
6.47937
],
[
9.4382,
2.40971,
6.86346
],
[
-0.15217,
7.63132,
2.52117
],
[
5.50975,
0.57696,
2.67997
],
[
7.62499,
6.96716,
-0.31792
],
[
4.90569,
3.74741,
9.4403
],
[
3.4239,
1.14716,
4.1777
],
[
4.76317,
4.48238,
4.30098
],
[
3.74268,
9.21594,
5.49828
],
[
4.25791,
5.19004,
1.65611
],
[
0.25797,
2.56106,
4.62389
],
[
9.16991,
7.41718,
4.70875
],
[
9.42924,
8.74882,
-0.33044
],
[
6.28803,
2.36792,
0.71868
],
[
2.14619,
4.00979,
3.19931
],
[
9.75656,
3.15159,
1.89748
],
[
-0.14479,
5.25344,
3.88991
],
[
8.08059,
1.07238,
2.07381
],
[
1.78534,
8.19409,
0.68037
],
[
0.95279,
1.09683,
1.99639
],
[
6.6318,
9.58069,
-0.299
],
[
3.39925,
5.4226,
8.62019
],
[
5.05657,
4.57434,
6.86613
],
[
8.73045,
8.88083,
7.07577
],
[
3.28153,
0.46891,
1.44673
],
[
0.00426,
6.11019,
0.44681
],
[
3.95683,
2.72301,
2.29636
],
[
7.69608,
4.29935,
0.36058
],
[
4.98862,
2.131,
5.76772
],
[
1.12503,
8.1841,
6.79959
],
[
-0.06712,
0.21308,
5.90314
],
[
8.04325,
4.69879,
7.87487
],
[
1.1399,
0.24481,
9.44238
],
[
2.09554,
1.79067,
6.26696
],
[
9.01281,
1.438,
-0.10329
],
[
7.24403,
3.5173,
5.38168
],
[
1.80344,
7.22548,
4.49922
],
[
5.56157,
7.13467,
7.71721
],
[
5.20427,
7.24752,
0.28254
],
[
6.98478,
2.27399,
7.91031
]
] |
[
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_7088"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3237996015938251828357582
|
3237996015938251828357582173131742904044532522713721014608208490383140038168037146647039363274685735052266792863176777439025274720267824961832154927774530
| 2025-04-16T19:03:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.021591
|
[
[
-0.843745,
1.496017,
0.123843
],
[
-2.410875,
-2.102207,
2.129098
],
[
-1.864783,
-1.85553,
-0.314778
],
[
-1.734629,
0.148702,
-2.011049
],
[
3.075748,
-1.22938,
0.129004
],
[
2.712488,
1.794159,
-4.152809
],
[
1.125858,
-1.204982,
-2.218717
],
[
3.124225,
6.495666,
-5.494491
],
[
5.002026,
-1.371826,
-2.612826
],
[
2.043076,
3.216243,
-1.940673
],
[
-1.18606,
-0.829018,
1.86714
],
[
2.128987,
-4.046763,
2.590793
],
[
0.425999,
0.062065,
1.743259
],
[
1.932053,
-0.873175,
-0.038238
],
[
1.268881,
3.242073,
0.721022
],
[
-1.791335,
0.655825,
0.866334
],
[
-1.119007,
-1.648178,
-1.251558
],
[
1.484586,
0.669108,
2.921704
],
[
2.636551,
-0.619155,
1.713105
],
[
-0.001498,
-2.145531,
-0.132193
],
[
-2.232953,
1.568538,
-1.869831
],
[
-0.37758,
3.828938,
2.097052
],
[
-1.223473,
-1.336677,
1.169513
],
[
-0.221836,
-1.428118,
0.534477
],
[
0.731513,
-1.901469,
0.674247
],
[
1.983482,
-0.806881,
1.924274
],
[
1.503052,
0.91601,
-3.642246
],
[
1.057982,
-0.546263,
0.802587
],
[
0.23129,
-1.704396,
0.981269
],
[
0.165921,
-0.551088,
-0.965426
],
[
-2.704659,
-6.398822,
7.236755
],
[
-0.183648,
-1.094532,
-1.104356
],
[
-2.422421,
-0.618558,
0.345353
],
[
-1.481066,
3.196097,
-2.504056
],
[
0.013082,
-1.76109,
-2.420141
],
[
-0.328877,
1.922484,
0.826926
],
[
-1.190613,
0.459267,
-0.66732
],
[
-0.638824,
-0.373829,
-0.568858
],
[
-0.354096,
1.52844,
-1.303618
],
[
0.134516,
-1.857633,
-0.891459
],
[
-0.696333,
1.396987,
-0.611597
],
[
1.943517,
0.27489,
0.56017
],
[
-0.988603,
0.517581,
0.616904
],
[
-1.618072,
1.789074,
3.369802
],
[
2.234822,
0.261508,
0.740834
],
[
-1.05315,
-1.476597,
-0.935825
],
[
-1.457334,
6.030401,
0.635416
],
[
0.145973,
1.814816,
-1.544303
],
[
0.961466,
1.480251,
-1.431433
],
[
-3.510385,
0.930853,
0.850823
],
[
0.873972,
-3.565432,
0.124108
],
[
0.349487,
0.288871,
0.117076
],
[
-0.554026,
1.297814,
-2.774554
],
[
-0.611101,
1.75995,
0.164198
],
[
0.378636,
0.363607,
-0.125314
],
[
-1.365933,
-1.173022,
0.482265
],
[
1.141303,
-0.872618,
2.041112
],
[
-1.360674,
-0.789867,
0.389419
],
[
-1.144626,
-0.754331,
1.213086
],
[
-2.081288,
-2.449249,
0.774738
]
] |
[] | null | null | null | null | null | null | 10.031487
| 2.893276
| null |
CO_9653318520744561616939110
|
9653318520744561616939110615940255571459011224880240996075442653822459893038590153335570933586871690563449931305072869879044263782367028218452559334761571
|
2652671117980602715706878816687172609533841669726288647147754946062961372689807036465929712256449781633892633918931699722570630074936412854547763353899008
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.91183,
3.81958,
-0.33687
],
[
0.84477,
8.00797,
0.66784
],
[
4.09651,
4.45657,
2.85452
],
[
4.80864,
5.91403,
0.15506
],
[
9.5797,
-0.1937,
8.74947
],
[
9.62462,
8.63734,
5.53579
],
[
8.30223,
5.57847,
9.25107
],
[
0.99804,
3.97544,
3.37956
],
[
2.21885,
8.13038,
5.49268
],
[
8.06117,
3.20329,
7.03278
],
[
2.30872,
0.33854,
0.78698
],
[
7.01492,
1.25315,
1.4129
],
[
9.91368,
1.91307,
1.07215
],
[
6.01524,
7.7031,
9.08953
],
[
0.15995,
7.02032,
3.5568
],
[
5.56026,
3.71765,
5.51813
],
[
0.42306,
1.9681,
5.70372
],
[
3.31331,
1.22372,
5.38219
],
[
4.1207,
6.2098,
7.21813
],
[
4.30331,
1.46134,
2.52348
],
[
3.27775,
6.88277,
6.09034
],
[
9.1576,
2.0813,
6.3813
],
[
0.11367,
7.92611,
2.14987
],
[
5.9486,
1.30939,
2.64978
],
[
7.5146,
7.00272,
8.82403
],
[
5.02509,
4.03126,
9.2764
],
[
3.31547,
1.05375,
3.82084
],
[
5.18767,
4.37317,
4.0257
],
[
3.25542,
-0.31359,
5.84518
],
[
4.28027,
5.65579,
1.73139
],
[
0.5207,
2.93016,
4.28038
],
[
9.13904,
7.55881,
4.43774
],
[
0.07607,
9.16667,
-0.11361
],
[
6.89324,
2.53104,
0.60665
],
[
2.61158,
4.58548,
3.71764
],
[
0.52422,
3.45568,
1.83776
],
[
0.29026,
5.42617,
3.71717
],
[
8.62225,
1.43112,
1.98572
],
[
2.38275,
8.42524,
0.80441
],
[
1.35678,
1.28305,
1.82066
],
[
6.83181,
9.55575,
0.08365
],
[
3.32011,
5.7519,
8.66517
],
[
5.07175,
4.93975,
6.54656
],
[
8.86045,
8.86925,
6.86897
],
[
3.79007,
0.7334,
1.12048
],
[
0.26965,
6.61087,
0.0874
],
[
4.25419,
2.92928,
2.03095
],
[
7.97247,
4.89546,
0.38379
],
[
4.58542,
2.21294,
5.92315
],
[
1.11318,
8.18001,
6.56987
],
[
-0.19704,
0.4576,
5.50627
],
[
8.55012,
4.63266,
7.8093
],
[
1.33335,
0.03708,
9.24352
],
[
1.96336,
1.74317,
6.13781
],
[
8.97402,
1.15181,
9.40899
],
[
7.22529,
3.67933,
5.64762
],
[
1.57231,
7.83075,
3.98579
],
[
5.27164,
7.54419,
7.64548
],
[
5.7938,
7.19843,
0.23829
],
[
7.08326,
2.76934,
8.15774
]
] |
[
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_8190"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3241702891427567662616302
|
3241702891427567662616302696281837258376816700363027234038757266307771803201037251065009899394775410266811442688482122405572521618747074079509017312797966
| 2025-04-16T15:43:53
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.881619
|
[
[
-3.196432,
0.453152,
-2.739849
],
[
-2.139718,
-0.332802,
-2.205908
],
[
-1.479743,
-1.285203,
6.405271
],
[
0.169941,
7.040257,
1.704343
],
[
-0.087325,
-3.365702,
1.977288
],
[
0.385733,
-0.572723,
0.457975
],
[
3.11618,
2.895895,
-2.308016
],
[
-1.740458,
0.087717,
3.812539
],
[
-1.40711,
0.977286,
0.446752
],
[
1.999365,
-0.599449,
-4.62186
],
[
-0.560004,
-5.002399,
-0.578354
],
[
-2.370588,
0.597768,
-0.97996
],
[
2.387045,
1.21934,
1.625048
],
[
-3.800965,
2.794631,
-0.034111
],
[
2.17079,
0.122908,
-0.147913
],
[
0.936697,
-0.504996,
-0.528656
],
[
0.224165,
0.939931,
-1.872666
],
[
0.635791,
0.922705,
0.457431
],
[
-0.992429,
-0.731548,
-0.28752
],
[
-0.944036,
1.499555,
0.536067
],
[
-0.410306,
0.559923,
-0.63486
],
[
1.35984,
-2.07147,
-0.47795
],
[
0.337277,
-1.017332,
2.592742
],
[
0.088137,
0.192972,
-0.883051
],
[
1.831039,
-0.684676,
-0.482676
],
[
4.018534,
-3.947847,
-1.155063
],
[
0.046848,
0.014418,
-0.674705
],
[
-1.971469,
-0.589763,
-2.97653
],
[
-1.326824,
1.398497,
-2.177356
],
[
-0.456674,
1.805853,
-0.73702
],
[
1.101565,
-1.165607,
0.670045
],
[
0.932234,
-0.075674,
0.719423
],
[
0.364976,
1.695022,
0.606314
],
[
1.071802,
-3.411333,
2.604282
],
[
2.244875,
0.060269,
-0.004092
],
[
0.567624,
-1.783112,
-2.180706
],
[
-0.284033,
1.682401,
-1.523166
],
[
-1.987176,
-1.173186,
1.008277
],
[
1.693382,
2.40391,
-0.725055
],
[
-3.900295,
3.018969,
-0.864114
],
[
0.284913,
-0.29188,
-0.551784
],
[
-1.538378,
0.112226,
-1.919618
],
[
0.155358,
-0.700845,
-0.230991
],
[
-1.409416,
-0.431024,
-6.278221
],
[
5.16764,
0.501501,
2.029659
],
[
-0.127742,
-1.421638,
-0.690933
],
[
0.058558,
-1.433234,
0.367763
],
[
-0.547766,
-1.245307,
1.026026
],
[
-2.291246,
-2.298058,
-1.423442
],
[
-0.91048,
-0.112646,
1.966049
],
[
-0.100363,
0.586749,
3.31817
],
[
0.018086,
1.912852,
4.280547
],
[
-1.740687,
1.472368,
0.578973
],
[
1.918942,
0.551155,
0.034555
],
[
1.555183,
-0.155862,
0.395291
],
[
-1.46462,
1.331701,
-1.143825
],
[
1.229337,
-0.987917,
-0.283891
],
[
0.904637,
1.578508,
1.147951
],
[
-0.019888,
-1.969576,
-0.317499
],
[
0.208292,
-1.08674,
3.892247
]
] |
[] | null | null | null | null | null | null | 7.245611
| 2.850528
| null |
CO_4531182611676282727395052
|
4531182611676282727395052999264698768375141496651294097154645056072998365800480077305021365285891584703559942215581550075323926130822965443207512551043947
|
11648852670317450829169287466140445023799610635610327596452673933430886160818225957301453427267427327561021174631276944936986865026294645872165762740289896
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.19172,
2.68032,
9.29613
],
[
1.08084,
7.64885,
0.51993
],
[
4.54675,
3.8327,
2.38867
],
[
5.31095,
5.24827,
-0.06306
],
[
0.72042,
-0.22295,
8.83305
],
[
0.15926,
9.15744,
5.24159
],
[
9.04662,
4.82084,
8.93339
],
[
1.29443,
4.02703,
2.85814
],
[
3.03196,
7.96632,
5.29494
],
[
8.23539,
3.19964,
6.78416
],
[
2.8769,
0.02256,
0.80119
],
[
7.85121,
0.58821,
1.18629
],
[
0.56288,
1.76618,
1.19042
],
[
7.19967,
7.41163,
-0.62385
],
[
0.50528,
7.08639,
3.37014
],
[
5.56026,
3.71765,
5.51813
],
[
0.60461,
2.01478,
5.29274
],
[
3.87233,
1.02883,
5.47928
],
[
4.61419,
6.11597,
7.39725
],
[
5.19539,
0.86785,
2.40301
],
[
3.47656,
6.92877,
6.51583
],
[
9.51456,
2.48076,
6.02478
],
[
0.14169,
7.80322,
1.84721
],
[
6.8018,
0.52137,
2.50436
],
[
8.11616,
6.08795,
9.12827
],
[
5.7273,
3.60477,
9.19885
],
[
4.42747,
0.81155,
3.898
],
[
5.36456,
4.13506,
3.95101
],
[
4.20063,
9.21031,
5.64686
],
[
4.69125,
4.9217,
1.33586
],
[
0.61165,
3.18189,
4.136
],
[
9.47281,
7.76765,
4.06823
],
[
0.18207,
8.05354,
9.12946
],
[
7.25762,
1.95357,
0.19659
],
[
2.85143,
3.84157,
2.65999
],
[
0.46761,
3.34421,
1.68359
],
[
0.60713,
5.42781,
3.40217
],
[
9.39441,
0.91527,
1.50929
],
[
2.55701,
8.09256,
0.82465
],
[
2.04422,
0.92705,
1.78955
],
[
7.49771,
8.98338,
-0.14057
],
[
3.99981,
5.49505,
8.81963
],
[
4.97814,
4.93286,
6.38468
],
[
-0.0972,
-0.35982,
7.5368
],
[
4.35136,
0.16118,
1.15805
],
[
0.82688,
6.0876,
0.03781
],
[
5.10808,
2.45726,
1.84609
],
[
8.79597,
4.17067,
-0.19616
],
[
4.9134,
2.32213,
6.12592
],
[
1.7651,
8.99528,
5.44886
],
[
0.05592,
0.54936,
4.55867
],
[
9.11583,
4.45071,
7.24522
],
[
2.38988,
-0.41779,
9.04887
],
[
2.20782,
1.59772,
5.64535
],
[
-0.03648,
1.10951,
9.49172
],
[
7.20682,
3.51907,
5.60785
],
[
2.13785,
7.36541,
3.93314
],
[
6.04229,
6.74293,
7.77554
],
[
6.19747,
6.73831,
0.45407
],
[
7.28441,
2.31293,
7.65684
]
] |
[
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_3721"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3240086512155671302237152
|
3240086512155671302237152980409982568249588452045474296459923404192358668821793582812007106329384792383033298756402128857260107472338909780532493395535656
| 2025-04-16T17:10:46
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.318833
|
[
[
-0.39342,
-2.10114,
0.116224
],
[
-2.489931,
0.785134,
-0.191856
],
[
1.367447,
-1.400862,
-0.180316
],
[
1.897105,
0.129704,
-2.565391
],
[
3.354918,
0.555343,
3.163295
],
[
-1.50177,
2.802832,
1.582333
],
[
-0.666458,
-0.825334,
-2.807531
],
[
-0.384525,
-2.180234,
-1.864186
],
[
-1.133328,
-1.756759,
-0.698697
],
[
-0.229835,
2.001529,
-1.90877
],
[
-2.350238,
3.493246,
-0.735733
],
[
0.197102,
-1.940732,
-0.661426
],
[
-2.489452,
1.068088,
-0.641167
],
[
0.281976,
-4.257977,
-0.54333
],
[
3.154527,
1.012932,
-0.188689
],
[
-2.079567,
-1.045666,
-2.505623
],
[
1.766674,
2.948483,
-0.152554
],
[
0.818257,
-1.95348,
0.3118
],
[
0.088162,
-1.023267,
1.91919
],
[
-1.175198,
-1.43517,
-1.303639
],
[
-1.575767,
2.1422,
-0.117143
],
[
0.682736,
0.612521,
-1.998405
],
[
-0.210203,
-0.696859,
-0.284041
],
[
1.146425,
-0.447456,
-0.496119
],
[
-3.071833,
3.54055,
1.779761
],
[
-2.953425,
3.298645,
-0.127368
],
[
0.072098,
0.008824,
-2.067237
],
[
0.004554,
1.264426,
0.225108
],
[
-0.021214,
0.951244,
1.048259
],
[
1.022932,
-0.276101,
1.338398
],
[
-0.951974,
-1.951097,
4.126933
],
[
-1.937539,
-0.731608,
-0.041151
],
[
0.997409,
-0.308942,
0.396363
],
[
-0.663503,
-2.400067,
1.01749
],
[
-3.496362,
0.437624,
0.600168
],
[
0.726396,
0.95879,
0.062543
],
[
0.064029,
1.568475,
-0.021603
],
[
3.187333,
-0.497747,
0.917035
],
[
2.597384,
-2.646124,
0.993439
],
[
1.51996,
-1.911172,
-0.796967
],
[
0.772923,
4.549589,
1.840955
],
[
0.472979,
-0.64127,
2.240226
],
[
2.165864,
-1.684887,
-0.940227
],
[
-1.445981,
-0.557556,
-4.177761
],
[
2.763482,
0.177965,
2.42749
],
[
-0.334716,
-1.001161,
0.275913
],
[
-0.075558,
2.899135,
-0.182375
],
[
2.715407,
0.184915,
2.39713
],
[
0.076395,
0.346751,
1.217825
],
[
4.271641,
-0.017851,
-1.7805
],
[
-0.427588,
-3.151215,
0.263567
],
[
1.510842,
-1.242739,
1.358206
],
[
-2.099064,
-0.193361,
0.278809
],
[
0.273399,
0.299343,
0.417146
],
[
-0.509541,
2.389365,
0.52715
],
[
-1.651028,
1.972984,
2.14243
],
[
-1.190396,
-0.513482,
1.052635
],
[
-1.417364,
-0.490455,
-2.117413
],
[
0.279192,
0.417852,
-1.630408
],
[
-1.32011,
-1.555011,
-2.305553
]
] |
[] | null | null | null | null | null | null | 5.013901
| 2.729899
| null |
CO_7046580855022111842518919
|
7046580855022111842518919412716817424486714536443149673457619403473683859653727933164609180246470050261345605343263259409331001753297809527080563171040296
|
6469916050203663090472422687228672054123775336560095644374265613146401270212114340376352077129880107382928338103703618598071759127955143811415688128353328
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.81586,
3.61304,
-0.37828
],
[
0.41045,
7.38905,
0.60643
],
[
3.85231,
4.17331,
2.66953
],
[
4.46601,
5.6531,
0.21822
],
[
9.46799,
9.01527,
8.27875
],
[
-0.25201,
8.67678,
5.75914
],
[
8.46066,
4.9748,
8.96908
],
[
0.92023,
3.90736,
3.4008
],
[
2.44929,
8.09627,
5.55788
],
[
7.91586,
2.99968,
6.93705
],
[
1.98801,
9.66089,
0.50087
],
[
6.77296,
1.04482,
1.38838
],
[
9.77896,
1.53814,
1.38824
],
[
6.47704,
7.73172,
-0.32031
],
[
0.18489,
6.87779,
3.63328
],
[
5.56026,
3.71765,
5.51813
],
[
0.1197,
1.83384,
5.7363
],
[
3.16404,
1.48609,
5.53741
],
[
4.42311,
6.30437,
7.25983
],
[
4.10528,
1.32225,
2.56959
],
[
3.5636,
6.92235,
6.04789
],
[
9.23118,
2.04123,
6.80909
],
[
9.82544,
7.33304,
1.77151
],
[
5.6692,
0.97966,
2.62333
],
[
7.32406,
6.04558,
9.08775
],
[
5.47165,
4.25748,
0.08443
],
[
3.29696,
1.17947,
3.96628
],
[
5.11205,
3.98636,
3.81946
],
[
3.20719,
-0.23069,
5.91595
],
[
3.3922,
5.2302,
1.37207
],
[
0.17858,
2.78045,
4.27837
],
[
9.24672,
7.53265,
4.33194
],
[
9.09211,
7.66676,
9.10533
],
[
6.59811,
2.15818,
0.22526
],
[
2.5745,
4.08987,
3.61991
],
[
0.35233,
3.1586,
1.9529
],
[
0.11448,
5.25453,
3.70627
],
[
8.16177,
1.51216,
2.01893
],
[
1.76811,
8.13931,
0.69083
],
[
1.00334,
0.69465,
2.20291
],
[
6.74363,
9.13414,
0.24176
],
[
3.54139,
5.57885,
8.50421
],
[
5.02708,
5.01139,
6.44679
],
[
8.96282,
9.09687,
6.82688
],
[
3.47518,
0.47783,
1.20918
],
[
0.37866,
5.962,
-0.14956
],
[
3.90626,
2.72679,
1.87968
],
[
8.15,
4.36687,
-0.07299
],
[
4.47163,
2.433,
5.79147
],
[
0.95945,
8.01188,
6.56846
],
[
-0.13655,
0.3316,
5.37577
],
[
8.25769,
4.61777,
7.2764
],
[
1.26387,
-0.39311,
9.36884
],
[
1.735,
1.9788,
6.12013
],
[
9.34643,
0.90843,
-0.11117
],
[
7.13059,
2.95439,
5.3949
],
[
1.79915,
7.54761,
4.0381
],
[
5.40935,
7.34103,
8.13262
],
[
5.4697,
6.85638,
0.79234
],
[
6.8009,
2.70338,
8.0309
]
] |
[
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_7047"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3238683605545974059956438
|
3238683605545974059956438218705002408020708151788536803524366784336450129607416846012047267883197742379898315773390443914669318591887971105866987544251126
| 2025-04-16T17:10:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.017071
|
[
[
0.732665,
4.42624,
1.719803
],
[
4.169986,
0.266315,
-4.213165
],
[
-0.628772,
2.888326,
0.535985
],
[
-2.055804,
1.317068,
0.169201
],
[
1.641362,
-3.71906,
-1.154854
],
[
-1.801139,
-0.49561,
-2.256359
],
[
-1.478738,
-2.720896,
0.878226
],
[
3.506895,
2.736237,
0.380669
],
[
3.662525,
0.085881,
1.016937
],
[
-0.434982,
3.423405,
1.504233
],
[
-1.320994,
-2.27363,
0.013145
],
[
-1.582124,
-1.455062,
1.700289
],
[
-0.596748,
-0.466474,
3.279177
],
[
-0.951046,
-5.025564,
-0.462598
],
[
1.918006,
-1.863739,
2.526057
],
[
-3.307256,
1.264442,
-1.509818
],
[
0.542142,
-1.161745,
-0.193002
],
[
-1.419142,
1.913513,
-0.75192
],
[
-3.244931,
-1.685379,
1.282698
],
[
0.982527,
-5.049693,
-0.617806
],
[
-0.786543,
1.176731,
-1.329317
],
[
-0.091318,
-1.378611,
-1.430771
],
[
-0.740006,
-0.054998,
0.552799
],
[
1.306828,
-0.697278,
1.016902
],
[
-1.012192,
0.411812,
0.065808
],
[
-2.174721,
-0.680871,
-1.014776
],
[
0.206713,
-0.517084,
1.904657
],
[
0.464746,
-0.425969,
-0.367392
],
[
-0.603378,
-1.889466,
1.707457
],
[
1.531513,
0.251538,
-0.703759
],
[
-0.442311,
-0.757864,
1.462067
],
[
0.271091,
0.273935,
-0.551299
],
[
-0.236027,
-0.010551,
0.242308
],
[
0.531845,
1.024191,
-0.685668
],
[
-3.912492,
-0.639987,
1.218043
],
[
-1.48547,
-0.015264,
-0.157443
],
[
0.141055,
-0.917745,
-1.794358
],
[
-0.028261,
2.328765,
-0.047457
],
[
-1.092695,
-0.266672,
1.079882
],
[
-1.343028,
2.136534,
-0.554907
],
[
0.75835,
3.706072,
-0.352808
],
[
3.632771,
-0.688947,
-1.483748
],
[
0.944959,
-2.948812,
-1.096418
],
[
0.075963,
1.005878,
-0.827887
],
[
0.03236,
2.228874,
1.055512
],
[
0.071653,
0.232511,
0.868794
],
[
0.195299,
4.150268,
-1.162877
],
[
1.854662,
-0.788323,
-1.942621
],
[
-0.531554,
-0.74126,
0.255474
],
[
0.30281,
1.915877,
2.892079
],
[
1.01251,
0.683973,
2.695862
],
[
0.235431,
-2.625524,
-1.305372
],
[
-2.788227,
1.008961,
-0.518963
],
[
-0.716483,
0.826823,
-1.0621
],
[
1.307479,
1.775792,
1.186884
],
[
3.820415,
-0.298156,
1.040765
],
[
-1.450959,
-1.513643,
-2.720673
],
[
2.578419,
2.488285,
1.210522
],
[
-0.423576,
-1.43243,
-0.891859
],
[
0.232893,
-0.742818,
-2.281258
]
] |
[] | null | null | null | null | null | null | 5.933841
| 2.731329
| null |
CO_4753036226895164995378410
|
4753036226895164995378410445010755364600446318404844401037647466847149553538481077283627101414870908858250681045688772476113817531566135261659564196627820
|
9303358935631232585472118960605530267819048543014538431449907236301696891368195688257867824883123103421581899324663949553501567736967613337193343927514118
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.34798,
3.15026,
9.25708
],
[
0.99759,
7.93332,
0.22075
],
[
4.59328,
4.06597,
2.48358
],
[
5.51118,
5.90159,
0.09927
],
[
0.64371,
-0.24617,
8.41793
],
[
0.1282,
8.92654,
5.11239
],
[
8.90953,
5.59414,
8.47182
],
[
1.2737,
3.87861,
2.45903
],
[
2.92731,
7.88686,
4.87481
],
[
8.40694,
3.29021,
6.39708
],
[
3.24928,
-0.00055,
0.18622
],
[
7.9971,
0.98074,
0.80732
],
[
0.80346,
1.68582,
0.52093
],
[
6.62218,
7.64185,
8.87372
],
[
0.68348,
7.08469,
3.03371
],
[
5.56026,
3.71765,
5.51813
],
[
0.75193,
1.97686,
4.98937
],
[
3.90779,
1.02778,
4.82878
],
[
4.53657,
6.25769,
7.25362
],
[
5.1912,
1.28054,
1.94944
],
[
3.58625,
6.8373,
6.04228
],
[
-0.12084,
2.86528,
6.21302
],
[
0.40046,
7.86976,
1.66967
],
[
6.78315,
0.85289,
1.95999
],
[
8.06741,
6.94733,
8.50603
],
[
6.42916,
4.63224,
-0.35172
],
[
4.06703,
1.13686,
3.12959
],
[
4.95292,
4.35331,
4.08643
],
[
3.97898,
9.21685,
4.47701
],
[
4.81239,
5.4263,
1.54299
],
[
0.831,
2.83936,
3.59329
],
[
9.59645,
7.57042,
3.79462
],
[
0.10907,
8.52127,
9.06234
],
[
7.70454,
2.46581,
0.33884
],
[
3.01852,
3.96028,
2.24663
],
[
0.98784,
3.24227,
0.99055
],
[
0.69717,
5.40193,
3.06206
],
[
9.60058,
0.70606,
1.02785
],
[
2.66807,
8.26256,
0.08433
],
[
2.2145,
0.93254,
1.03607
],
[
7.37755,
9.62404,
-0.73774
],
[
3.78881,
5.8089,
8.85562
],
[
5.22617,
4.94354,
6.62267
],
[
9.60267,
8.95853,
6.28127
],
[
4.77015,
0.19706,
0.64872
],
[
0.43498,
6.00066,
9.23341
],
[
5.3907,
2.79287,
1.91904
],
[
8.66314,
5.08926,
-0.21809
],
[
4.86196,
2.19443,
5.55395
],
[
1.53406,
8.29116,
5.43222
],
[
-0.02982,
0.48229,
4.57056
],
[
8.66192,
4.95621,
6.98704
],
[
2.48236,
-0.365,
8.49494
],
[
2.32037,
1.44207,
5.44505
],
[
-0.06813,
1.11923,
8.84388
],
[
7.08933,
3.3589,
5.33896
],
[
2.35286,
7.39865,
3.4795
],
[
5.58808,
7.35576,
7.58682
],
[
6.36195,
7.38692,
0.28383
],
[
7.79177,
2.64142,
7.81562
]
] |
[
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_80"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3242795202462143678466875
|
3242795202462143678466875590608894121311619931830642348887343211580797339622013966127399055054518388364593558294014918966118452326434760651242904256534714
| 2025-04-16T18:47:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.699536
|
[
[
-6.151272,
-5.272474,
-2.550155
],
[
-4.793229,
-1.501848,
1.116324
],
[
2.024332,
-2.731674,
3.35772
],
[
-1.399068,
-0.628814,
0.505033
],
[
1.342959,
0.481393,
-3.257929
],
[
-3.298038,
3.652743,
0.997019
],
[
1.730239,
0.038356,
-1.548604
],
[
-0.326888,
-4.010002,
0.087155
],
[
0.06727,
-1.211867,
0.073676
],
[
0.828102,
0.762836,
-0.340829
],
[
-1.308064,
1.584736,
-0.367339
],
[
0.440384,
6.112851,
0.746194
],
[
0.413106,
2.516395,
0.902216
],
[
-2.103732,
2.210492,
1.137284
],
[
-1.017136,
-3.695167,
-2.678006
],
[
1.309368,
0.442715,
-1.278402
],
[
0.363203,
-0.5814,
-0.22174
],
[
3.197236,
-0.683944,
1.749272
],
[
-1.576538,
-1.455647,
0.458338
],
[
-0.935274,
0.900055,
1.117506
],
[
-0.574179,
0.1463,
-0.292763
],
[
-0.116388,
1.096311,
1.315129
],
[
2.180452,
2.006432,
-0.075331
],
[
-2.258434,
-0.001532,
-0.485669
],
[
-0.522703,
-3.80014,
-0.539561
],
[
2.704265,
1.401701,
1.137434
],
[
0.824556,
-1.35348,
-1.781158
],
[
-0.816691,
0.70166,
-2.590344
],
[
-0.02516,
2.00261,
-2.253197
],
[
2.26615,
1.442019,
-3.760186
],
[
1.094645,
1.202872,
-1.090184
],
[
0.695075,
-0.716171,
0.016928
],
[
-2.212389,
-0.947973,
2.054969
],
[
0.575321,
-1.066716,
1.775655
],
[
0.172632,
-0.011231,
-0.7539
],
[
1.069523,
-0.815092,
-0.987716
],
[
-0.138469,
4.536979,
1.208254
],
[
-0.43754,
-1.943716,
1.227408
],
[
4.831548,
0.169689,
1.137302
],
[
0.345809,
-0.712003,
-0.093127
],
[
-0.178533,
-3.929691,
-1.546696
],
[
1.295258,
1.350434,
-2.475582
],
[
0.050886,
1.688678,
2.185818
],
[
3.119686,
-1.321098,
-0.360176
],
[
1.835036,
1.678496,
1.758044
],
[
-1.787471,
-2.373859,
-0.994255
],
[
-1.335119,
-1.078893,
0.26885
],
[
3.135958,
5.251832,
1.039469
],
[
0.448597,
-0.86625,
0.902418
],
[
-0.489361,
-0.752107,
0.69002
],
[
1.253296,
-0.444807,
1.05824
],
[
-0.509818,
-0.522291,
2.370428
],
[
2.263106,
0.544134,
-0.17194
],
[
-3.755731,
-1.195967,
-0.195211
],
[
-0.943804,
0.360426,
0.303405
],
[
-1.341983,
0.795341,
0.348248
],
[
-2.291803,
1.509232,
-0.461614
],
[
0.997858,
-1.933052,
0.251629
],
[
1.010617,
-0.355931,
-0.658648
],
[
-1.24258,
1.331887,
0.501257
]
] |
[] | null | null | null | null | null | null | 8.493552
| 2.814924
| null |
CO_1162011060736631883499293
|
11620110607366318834992931862270266714824685440779150079011095425227781260823973811942769612951273417470273781064833519788071459944790298325621548258049801
|
11632137658709495313623624837800740255719032097595651988491253551951693339476245297998336285948644197428273834299235260730584571443752140306161572314481867
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.18889,
3.10764,
9.37765
],
[
1.22365,
7.80423,
0.41147
],
[
4.19368,
4.26779,
2.66879
],
[
5.20082,
5.68926,
0.24994
],
[
-0.04019,
-0.19417,
8.89388
],
[
0.2681,
8.97491,
5.46819
],
[
8.99543,
5.30055,
8.78204
],
[
1.10983,
4.06806,
3.11519
],
[
3.20079,
8.26319,
5.52171
],
[
8.35086,
3.21207,
6.63557
],
[
2.74512,
0.31817,
0.38097
],
[
7.58045,
0.82233,
1.05186
],
[
0.36488,
1.93552,
1.17731
],
[
6.71301,
7.22042,
9.21713
],
[
1.24281,
7.17008,
3.64396
],
[
5.56026,
3.71765,
5.51813
],
[
0.66481,
2.01186,
5.32786
],
[
3.67268,
1.33304,
5.04234
],
[
4.62783,
6.19093,
7.48376
],
[
5.02642,
1.42525,
2.04124
],
[
3.64507,
7.16998,
6.64135
],
[
9.61997,
2.29781,
6.12705
],
[
0.68859,
7.41256,
2.00226
],
[
6.60408,
0.88964,
2.36601
],
[
8.2494,
6.81449,
9.0753
],
[
5.51766,
3.78146,
9.41659
],
[
3.99871,
1.32353,
3.45433
],
[
5.10405,
4.37678,
4.12009
],
[
4.1754,
-0.19698,
5.91131
],
[
4.14718,
5.55329,
1.76019
],
[
0.30078,
3.04092,
4.17661
],
[
-0.03545,
7.69132,
4.5578
],
[
0.04544,
8.28654,
9.23711
],
[
7.16616,
2.21649,
0.10151
],
[
2.72013,
3.81548,
3.18567
],
[
0.39599,
3.52016,
1.74771
],
[
0.86255,
5.50623,
3.55078
],
[
9.07169,
1.26857,
1.51383
],
[
2.53367,
8.52556,
0.17882
],
[
1.81933,
1.25358,
1.45105
],
[
7.24327,
9.39871,
-0.37053
],
[
3.77983,
5.57367,
8.96972
],
[
5.09315,
4.88464,
6.55047
],
[
9.22068,
-0.4573,
7.00004
],
[
4.29234,
0.60079,
0.70289
],
[
0.94896,
6.40752,
-0.32923
],
[
5.09517,
3.09446,
1.84583
],
[
8.80522,
4.50328,
-0.2693
],
[
4.78756,
2.34415,
5.66676
],
[
1.81101,
9.03025,
5.85508
],
[
0.11764,
0.48609,
4.91371
],
[
8.92446,
4.79851,
7.1174
],
[
1.61975,
0.03252,
8.8475
],
[
2.39131,
2.13776,
5.58595
],
[
-0.37367,
1.26095,
9.50505
],
[
7.23531,
3.39893,
5.45771
],
[
2.86564,
7.23221,
4.19643
],
[
5.71453,
7.3624,
7.91335
],
[
6.21244,
6.98533,
0.51454
],
[
7.66549,
2.44026,
7.87484
]
] |
[
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_3100"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3247828579216868279600945
|
3247828579216868279600945959959069392118105787748304982173334286155767361833730580205094750329945155161919995426690900097066767025061753022047098129432687
| 2025-04-16T21:56:50
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -460.165346
|
[
[
1.899032,
3.491062,
-1.540466
],
[
-3.05878,
-0.850341,
-1.229935
],
[
0.776541,
2.000902,
-0.573804
],
[
-2.945488,
-1.884561,
2.575936
],
[
2.375724,
1.49617,
-0.505551
],
[
2.436854,
1.469711,
-1.429705
],
[
-1.147061,
1.650671,
2.732004
],
[
0.987002,
0.632221,
-0.301429
],
[
-1.689051,
-2.409628,
0.577226
],
[
0.00242,
-0.549119,
5.035581
],
[
-1.107669,
-1.264727,
-0.571059
],
[
-4.579892,
-2.18251,
-2.206567
],
[
-1.000355,
1.062978,
-1.465631
],
[
-0.728031,
0.018943,
1.728134
],
[
1.271332,
1.682267,
-1.065328
],
[
-0.852387,
0.099046,
-0.995502
],
[
1.321509,
-3.048244,
-1.148741
],
[
-1.084035,
5.991475,
-2.729091
],
[
-1.483157,
-1.905181,
0.656742
],
[
-2.478778,
1.515762,
-1.080471
],
[
0.670375,
0.256296,
-1.374305
],
[
-2.423881,
1.464856,
2.242246
],
[
0.255244,
-0.611818,
0.656223
],
[
2.678204,
-0.275364,
-0.884025
],
[
1.673891,
-2.137855,
-0.788674
],
[
0.424075,
-0.94571,
0.002174
],
[
-0.896565,
0.344211,
2.359899
],
[
-0.883772,
-1.317946,
-1.280043
],
[
2.11041,
-2.687765,
1.403378
],
[
1.710374,
0.010765,
0.00981
],
[
-0.251549,
3.18895,
-4.845109
],
[
-0.621561,
-1.235494,
0.9474
],
[
-0.714723,
-1.263737,
0.005205
],
[
0.28302,
-1.291386,
1.307939
],
[
-0.673194,
-0.104251,
0.391601
],
[
-0.454149,
-2.293597,
1.730044
],
[
-0.671399,
-3.215908,
-0.761426
],
[
2.300291,
-0.293451,
-0.764781
],
[
3.098342,
2.434059,
-0.001515
],
[
0.705864,
-0.175386,
-0.988674
],
[
0.811172,
2.672269,
2.421398
],
[
-0.243093,
1.21528,
-0.692817
],
[
0.779926,
0.644765,
-0.048286
],
[
-1.665073,
-0.583865,
1.514207
],
[
1.014643,
-2.469804,
-1.171616
],
[
1.439435,
0.384786,
0.032951
],
[
1.490011,
1.687316,
1.872805
],
[
-1.468882,
-2.498828,
-0.253588
],
[
-0.164189,
0.278398,
0.535762
],
[
-1.639289,
-0.240054,
0.270787
],
[
0.385486,
-1.220591,
1.611313
],
[
-0.019543,
-0.176977,
-3.415167
],
[
-0.544428,
-0.602404,
1.008086
],
[
2.390166,
-1.807154,
-0.026632
],
[
-0.723485,
2.502963,
2.762361
],
[
0.13764,
0.831153,
-0.774301
],
[
0.530775,
0.384748,
0.638498
],
[
-1.256173,
0.255194,
-2.778648
],
[
0.575171,
2.08827,
0.906201
],
[
0.913458,
-0.210546,
-0.26484
]
] |
[] | null | null | null | null | null | null | 6.672394
| 2.581969
| null |
CO_1135199928388500860380986
|
1135199928388500860380986997303020385579267619757081619443456760916241933624559299997546049509843467938548198890052038570196826425181184527043989169831779
|
1287840313397758289075491714596838211447290437444294430867168501734497919544052296423879252692570272439521856670024117354566008008064441612527943731069649
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.15376,
2.98278,
-0.32736
],
[
0.82923,
7.15275,
1.1544
],
[
4.00789,
3.69631,
2.70689
],
[
5.04113,
5.16158,
0.06616
],
[
-0.05221,
8.98045,
9.11919
],
[
-0.04504,
9.05194,
6.12395
],
[
9.06731,
5.28832,
-0.42718
],
[
1.02453,
3.89277,
3.76294
],
[
2.89256,
8.24976,
5.95774
],
[
8.14946,
3.27784,
6.89444
],
[
2.37375,
9.44242,
1.01593
],
[
7.56825,
0.68069,
1.76186
],
[
0.2211,
1.54603,
2.18581
],
[
6.97821,
7.36818,
-0.10178
],
[
0.66257,
7.04866,
4.15175
],
[
5.56026,
3.71765,
5.51813
],
[
0.67053,
2.09752,
6.24292
],
[
3.74753,
1.12948,
5.85091
],
[
4.76038,
6.15179,
7.53757
],
[
4.76352,
0.87157,
2.8757
],
[
3.59454,
7.21311,
7.06636
],
[
-0.27849,
2.85957,
7.20367
],
[
0.17758,
7.41898,
2.62114
],
[
6.3121,
0.69482,
2.93149
],
[
8.38234,
6.73234,
0.17099
],
[
5.7381,
3.77372,
-0.34221
],
[
4.00566,
0.67632,
4.26193
],
[
5.2127,
4.11691,
3.94711
],
[
3.81243,
-0.17381,
6.61887
],
[
3.91332,
4.71088,
1.35176
],
[
0.50925,
2.86463,
4.91389
],
[
9.60812,
7.91385,
4.59642
],
[
0.22569,
8.19557,
0.00548
],
[
7.06883,
1.68452,
0.54116
],
[
2.65889,
3.91819,
3.58703
],
[
0.55372,
3.2681,
2.22844
],
[
0.7113,
5.4782,
4.35633
],
[
8.75365,
1.25535,
2.65778
],
[
2.27041,
7.72036,
1.23547
],
[
1.38428,
0.50083,
2.6537
],
[
7.0782,
8.92681,
0.28042
],
[
3.95333,
5.18321,
8.65974
],
[
5.05974,
4.99532,
6.39915
],
[
9.38999,
9.04521,
7.23081
],
[
3.93534,
-0.07655,
1.92096
],
[
0.52999,
5.63295,
0.57083
],
[
4.10824,
2.18695,
2.04666
],
[
8.31895,
4.10293,
0.35027
],
[
4.89243,
2.28969,
5.98427
],
[
1.54736,
8.87599,
6.56241
],
[
-0.13695,
0.71189,
5.8272
],
[
8.3805,
4.59632,
7.95495
],
[
2.06852,
0.12714,
-0.0286
],
[
2.27507,
2.01424,
6.37861
],
[
9.73914,
0.86667,
0.21959
],
[
7.19455,
3.43848,
5.63734
],
[
2.24773,
7.53458,
4.55754
],
[
6.10003,
6.7294,
8.29789
],
[
6.0342,
6.22633,
0.6673
],
[
7.19921,
2.32283,
7.97668
]
] |
[
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_9003"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3245477648625321749413303
|
3245477648625321749413303660085640236521584186411913999962993932084717844877442183087833906211149826888569216018139921200474039526931962290716274906142673
| 2025-04-16T18:47:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.206757
|
[
[
2.587445,
-2.557421,
-0.610363
],
[
-1.853533,
-2.404734,
-0.057608
],
[
-3.650562,
-0.495961,
-2.372944
],
[
-1.483115,
-1.706157,
-1.723912
],
[
-0.082148,
1.876892,
2.907562
],
[
-2.25292,
0.345933,
-0.172088
],
[
4.182523,
-4.300239,
-0.495676
],
[
2.909283,
-6.903078,
0.941137
],
[
4.60072,
-1.339211,
0.531714
],
[
-1.343562,
-3.745547,
1.40921
],
[
0.251982,
6.394266,
-2.098746
],
[
-1.369647,
0.180715,
3.665254
],
[
-0.025378,
-1.445591,
-0.866538
],
[
2.865197,
1.954461,
-4.340547
],
[
0.216004,
-1.363355,
-1.36948
],
[
0.500693,
0.549468,
1.069343
],
[
0.672681,
-1.511449,
0.216077
],
[
-1.915049,
3.372071,
2.846796
],
[
-4.867691,
-2.195971,
-2.275055
],
[
-2.843358,
2.76667,
-0.832755
],
[
1.797748,
-1.060534,
0.799941
],
[
1.803255,
-1.42466,
-1.491078
],
[
-0.151168,
-1.415528,
1.315375
],
[
3.684554,
-0.539489,
-2.260288
],
[
-4.351002,
5.368817,
-0.32065
],
[
-1.306278,
-0.664153,
-0.297992
],
[
1.070181,
-0.278681,
0.32834
],
[
1.942021,
1.263042,
2.918227
],
[
0.578551,
-2.428277,
-0.666952
],
[
-0.09646,
-0.285586,
1.217025
],
[
1.039191,
1.40124,
-1.207781
],
[
2.179605,
0.979999,
0.376682
],
[
1.063116,
1.451523,
-2.111047
],
[
-1.351542,
0.440436,
-0.5468
],
[
-3.377402,
1.086885,
0.01596
],
[
0.849846,
0.811921,
0.265903
],
[
-1.611392,
5.658579,
0.680471
],
[
0.300822,
-0.491845,
-0.938877
],
[
0.540487,
-1.954393,
-0.132526
],
[
-0.156496,
-0.764352,
0.863467
],
[
0.662345,
1.869426,
0.204905
],
[
2.163284,
1.010498,
0.799605
],
[
-1.760156,
-0.321467,
-1.385643
],
[
0.176413,
-0.055078,
-1.208006
],
[
0.802453,
-0.735342,
-0.621305
],
[
-0.631173,
2.005964,
0.256234
],
[
1.244675,
-2.071541,
-1.7055
],
[
1.017843,
-0.192878,
-0.247508
],
[
-0.645718,
-0.114543,
-2.049853
],
[
-4.633835,
0.981943,
0.78907
],
[
0.369348,
0.554675,
1.459088
],
[
1.647523,
5.345897,
3.931585
],
[
-0.391955,
-2.723973,
1.396616
],
[
-0.173897,
0.11212,
0.504536
],
[
-0.301433,
-1.652032,
0.185631
],
[
-0.946253,
-0.565361,
-2.696994
],
[
-1.265139,
1.104096,
-0.454323
],
[
3.286588,
1.336531,
3.916387
],
[
-2.035713,
-0.165449,
1.338639
],
[
-0.134097,
-0.358752,
0.409519
]
] |
[] | null | null | null | null | null | null | 7.549977
| 3.017451
| null |
CO_2417010381658516017689245
|
2417010381658516017689245604075883682033956721806966730371439028171387485889869771179192504459245928219210007335209434607878883626349040427544074526344926
|
3091592188933398645700885537658766656319149818120414621351073975839899291315860443406182684327994028753031056497836745825512496914640919067477307295092730
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.75223,
3.36184,
9.16973
],
[
0.76445,
7.98466,
0.2357
],
[
4.23471,
4.41342,
2.75015
],
[
5.07528,
5.91558,
0.2001
],
[
0.14855,
-0.01179,
8.76329
],
[
0.18131,
9.08226,
5.4323
],
[
8.55045,
5.49407,
8.47395
],
[
0.96382,
4.47907,
3.04576
],
[
2.75075,
8.1614,
5.21174
],
[
8.23403,
3.52005,
6.42938
],
[
2.5769,
0.11786,
0.61263
],
[
7.49448,
1.10648,
0.86316
],
[
0.24071,
2.1026,
1.20576
],
[
6.23221,
7.39978,
9.17985
],
[
0.60704,
7.47669,
3.24337
],
[
5.56026,
3.71765,
5.51813
],
[
0.58339,
2.29989,
5.30129
],
[
3.73925,
1.22333,
5.04085
],
[
4.63122,
6.26603,
7.25333
],
[
4.76698,
1.33804,
2.24657
],
[
3.50459,
6.93288,
6.03285
],
[
9.54967,
2.61331,
6.2473
],
[
0.42024,
8.31171,
1.81603
],
[
6.30491,
1.19385,
2.37738
],
[
7.67965,
6.69711,
8.64496
],
[
5.82738,
4.52168,
-0.12875
],
[
3.83945,
0.84242,
3.49889
],
[
5.01906,
4.18738,
4.06202
],
[
3.56854,
-0.09987,
5.91132
],
[
4.35584,
5.64566,
1.61379
],
[
0.21345,
3.52554,
4.30949
],
[
9.47618,
7.79399,
4.03627
],
[
9.5182,
8.50979,
9.03203
],
[
7.3898,
2.4352,
-0.00329
],
[
2.67178,
4.40699,
3.23827
],
[
0.38874,
3.5826,
1.76648
],
[
0.43705,
5.85865,
2.74614
],
[
8.93326,
1.31061,
1.6284
],
[
2.34042,
8.34185,
0.15347
],
[
1.61606,
1.20984,
1.43597
],
[
6.92444,
9.41548,
-0.21993
],
[
3.76062,
5.61876,
8.64965
],
[
5.59096,
5.02129,
6.72559
],
[
9.42,
-0.4406,
7.00832
],
[
4.07061,
0.55297,
1.00688
],
[
0.09108,
5.88884,
9.4773
],
[
4.3008,
2.95778,
2.10569
],
[
8.27902,
4.99,
-0.36098
],
[
4.83306,
2.27319,
5.95349
],
[
1.5541,
8.46924,
6.13051
],
[
0.18388,
0.6274,
4.9379
],
[
8.66888,
4.91692,
6.84827
],
[
1.8008,
0.26341,
8.90117
],
[
2.25236,
2.0891,
5.23814
],
[
-0.35935,
1.50166,
9.45069
],
[
7.16774,
3.62855,
5.28412
],
[
2.22554,
7.5087,
3.79477
],
[
5.26715,
7.61754,
7.69019
],
[
6.30117,
6.96414,
0.43627
],
[
7.14029,
2.98577,
7.61249
]
] |
[
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_5548"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3246657098161684382801582
|
3246657098161684382801582401803899683482405658959201773936787479508230693079867276967707799893359642170888160650173398949184896620609280157719188994954505
| 2025-04-16T17:43:28
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.207772
|
[
[
2.698613,
2.495469,
-3.997072
],
[
1.202413,
2.49182,
-1.082063
],
[
-2.818913,
4.786462,
0.786827
],
[
-0.213908,
1.232513,
-0.597675
],
[
1.679241,
2.338975,
4.044562
],
[
1.242493,
-0.295609,
-4.674454
],
[
0.18883,
1.733414,
-1.212648
],
[
4.744989,
2.441148,
1.474122
],
[
0.016369,
4.151827,
-1.341952
],
[
-1.776935,
1.150011,
-0.497589
],
[
-0.597838,
-0.176298,
1.085534
],
[
1.158084,
-1.426458,
0.251319
],
[
-0.981158,
0.168702,
-1.075231
],
[
1.231453,
-0.045382,
4.659089
],
[
-1.941358,
-1.956292,
1.338197
],
[
2.437159,
-1.703846,
-2.363008
],
[
0.151087,
1.872151,
-0.259989
],
[
0.51967,
-1.949088,
1.596935
],
[
-0.811566,
0.853119,
-0.169087
],
[
3.239337,
-4.203505,
1.653296
],
[
2.491306,
-1.595385,
1.56573
],
[
-0.613504,
-0.89787,
-0.126799
],
[
-0.477861,
-0.479864,
0.670947
],
[
-3.654675,
1.501041,
-0.189758
],
[
-1.480887,
2.033468,
-0.203007
],
[
-1.44722,
-0.156091,
1.042278
],
[
-1.34837,
-0.096556,
0.758352
],
[
-2.248462,
-2.454752,
-1.918026
],
[
-1.05331,
-1.617874,
-1.442158
],
[
4.108804,
0.318731,
-2.147263
],
[
-1.156143,
-0.766912,
-0.032084
],
[
0.459609,
0.341739,
0.011912
],
[
0.189135,
0.951815,
-1.349128
],
[
-0.808202,
0.146217,
0.31109
],
[
-1.173494,
-2.051672,
2.005642
],
[
-1.074176,
-1.674551,
-1.493121
],
[
-1.496604,
2.585753,
0.520178
],
[
-0.328843,
-0.091269,
0.830331
],
[
-0.087036,
0.066735,
0.900489
],
[
3.03093,
-2.116791,
-0.714675
],
[
-1.359086,
-1.701132,
1.00709
],
[
0.040371,
-1.336985,
2.199443
],
[
-1.082272,
3.299739,
2.788992
],
[
-0.93734,
-0.661821,
0.706133
],
[
0.405548,
1.198356,
1.071869
],
[
0.178583,
-2.748384,
-0.404997
],
[
1.307526,
-0.135658,
-1.274494
],
[
-3.354828,
-1.35549,
-0.10317
],
[
0.521463,
0.285146,
-0.133511
],
[
0.735028,
-0.865272,
-0.214828
],
[
0.597605,
-2.120783,
0.703256
],
[
0.43818,
2.071162,
2.121639
],
[
-0.416425,
-0.81138,
-1.301358
],
[
-0.496123,
-0.861423,
-0.928168
],
[
-2.148566,
-0.321008,
-2.633981
],
[
2.314564,
-1.475988,
0.535177
],
[
1.587918,
0.965319,
1.231985
],
[
-2.092991,
-0.170646,
-3.514502
],
[
0.464621,
-0.339479,
-2.305394
],
[
0.121184,
-0.827915,
1.796921
]
] |
[] | null | null | null | null | null | null | 5.610311
| 2.6544
| null |
CO_4129184686815596514449250
|
4129184686815596514449250928280570787714976477164266576718844954498961119864368890963190075513253457055045589665654052660874400915579102425970144199016134
|
7053139705303626349758290239749842264779065323820583703841664569832024165576174573751832059219362152478683383217638231074157346402524338989066478854969235
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.56898,
3.00479,
-0.20319
],
[
0.90269,
7.13203,
0.74315
],
[
4.51579,
3.90541,
2.79399
],
[
5.38378,
5.44214,
0.39651
],
[
-0.03305,
8.96329,
8.81243
],
[
0.0647,
8.83372,
6.02637
],
[
9.05989,
4.42091,
9.12569
],
[
1.26954,
3.7467,
3.4933
],
[
2.94463,
7.90529,
5.82637
],
[
8.23887,
2.83642,
6.8503
],
[
2.50803,
9.43985,
0.5663
],
[
7.59981,
0.45383,
1.47183
],
[
0.3668,
1.38319,
2.02801
],
[
7.36009,
7.35225,
-0.33251
],
[
0.9126,
6.95058,
3.76685
],
[
5.56026,
3.71765,
5.51813
],
[
0.87403,
1.77863,
5.97878
],
[
3.72124,
1.16603,
5.52052
],
[
5.04706,
6.00948,
7.48918
],
[
4.77103,
1.0074,
2.40518
],
[
3.78273,
6.86012,
6.64031
],
[
-0.19471,
2.49598,
6.9726
],
[
0.53817,
7.47821,
2.27853
],
[
6.47315,
0.2618,
2.58696
],
[
8.50477,
6.11514,
-0.09497
],
[
6.56218,
4.28146,
-0.05118
],
[
4.24527,
0.89035,
3.94212
],
[
5.56385,
4.52173,
4.03584
],
[
4.01481,
-0.32173,
6.30079
],
[
4.20068,
5.02078,
1.54248
],
[
1.29106,
2.93926,
4.87848
],
[
-0.20917,
7.5764,
4.91568
],
[
0.04027,
8.14954,
-0.24707
],
[
7.21269,
1.66601,
0.49025
],
[
2.91813,
4.09636,
3.11106
],
[
0.59935,
2.95888,
2.35443
],
[
0.82567,
5.26739,
3.63964
],
[
8.96563,
0.82944,
2.28652
],
[
2.42041,
7.79966,
0.59473
],
[
1.65711,
0.52572,
2.39271
],
[
7.80928,
8.99182,
-0.13443
],
[
4.30918,
5.40725,
8.78371
],
[
5.65469,
4.88602,
6.50505
],
[
9.28735,
9.1343,
7.00012
],
[
4.14529,
0.02417,
1.25116
],
[
0.89009,
5.79013,
-0.0812
],
[
4.73333,
2.53342,
2.05184
],
[
9.27491,
3.61009,
0.03452
],
[
4.46857,
2.58043,
5.82923
],
[
1.57612,
8.52662,
6.55036
],
[
0.03804,
0.45702,
5.54771
],
[
8.67046,
4.25463,
7.50854
],
[
1.70064,
-0.45273,
9.5472
],
[
2.39437,
1.54772,
6.51563
],
[
0.18368,
1.06794,
0.47372
],
[
7.09197,
3.14049,
5.61734
],
[
2.37526,
7.29296,
4.34858
],
[
6.38481,
6.78645,
8.14542
],
[
6.23302,
6.81625,
0.92707
],
[
7.25893,
2.17738,
7.99123
]
] |
[
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_5782"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3243143206548452570571804
|
3243143206548452570571804257304524338636599838102911769798203874565371955241764527736081475507755828691833521014004256248202578877083101447100544650209165
| 2025-04-16T18:55:36
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.730475
|
[
[
-0.454906,
0.533039,
2.298621
],
[
-1.266745,
-1.491327,
-1.933365
],
[
-2.067758,
-0.631491,
-0.503615
],
[
4.084019,
1.714248,
-4.223665
],
[
1.316432,
-1.053911,
0.327881
],
[
2.642802,
0.829592,
-1.289872
],
[
0.643301,
4.418642,
-2.133503
],
[
1.490801,
-0.182474,
-3.223867
],
[
-2.53005,
0.88045,
0.022804
],
[
1.146499,
0.107249,
0.34919
],
[
1.383689,
-2.08504,
-4.629884
],
[
-1.900427,
-0.329215,
-1.744322
],
[
-1.018848,
1.267934,
-3.408352
],
[
-0.794217,
0.778632,
-0.309572
],
[
-0.103447,
-4.234807,
0.219551
],
[
3.883672,
1.050651,
0.087944
],
[
-2.497757,
0.985451,
2.433115
],
[
1.671502,
-3.118775,
0.430144
],
[
-5.21969,
8.53493,
4.050279
],
[
1.833832,
-0.131684,
0.818505
],
[
2.945201,
-0.958102,
-0.012661
],
[
0.307966,
-0.772462,
-0.517219
],
[
0.558598,
0.977529,
-2.556233
],
[
1.174733,
0.185932,
-0.086538
],
[
2.345721,
-1.335215,
0.012886
],
[
1.417191,
-0.848818,
-0.924486
],
[
0.479161,
0.642285,
1.423386
],
[
-1.520727,
-0.73244,
-1.544957
],
[
0.340374,
0.729734,
0.060679
],
[
-1.134768,
-1.292764,
3.845971
],
[
-0.067362,
-3.37243,
2.975972
],
[
-1.342427,
-2.244981,
-2.588361
],
[
-1.239024,
-0.913466,
2.340485
],
[
0.066405,
0.561837,
-0.433787
],
[
1.373025,
0.015287,
0.963576
],
[
1.779071,
2.029498,
0.501111
],
[
-1.270859,
4.89694,
0.734801
],
[
2.055339,
-1.337191,
1.429658
],
[
2.34015,
3.29826,
0.808294
],
[
-0.549743,
0.104408,
1.717879
],
[
0.916081,
0.111769,
0.697995
],
[
0.698533,
-0.577594,
-1.499389
],
[
1.548091,
-5.040223,
-3.109916
],
[
-1.009941,
1.749381,
4.439801
],
[
-1.696903,
-0.527226,
-1.731169
],
[
-2.036559,
2.454602,
0.171654
],
[
-0.51787,
1.302079,
0.788845
],
[
-3.693097,
-4.893086,
2.882115
],
[
0.321011,
0.263418,
-0.799251
],
[
2.312252,
1.381854,
-2.614746
],
[
0.568165,
0.022579,
-0.32852
],
[
-1.429527,
-1.197965,
-1.417425
],
[
-0.490102,
-1.567376,
2.0903
],
[
-3.386952,
2.063378,
0.389208
],
[
-2.349661,
-0.035669,
1.673433
],
[
-1.521428,
-0.052807,
1.478671
],
[
1.138948,
0.211729,
1.505036
],
[
0.101392,
-1.939399,
0.06412
],
[
-2.646333,
-1.367349,
-0.643093
],
[
0.857288,
0.186318,
0.185244
]
] |
[] | null | null | null | null | null | null | 10.793283
| 2.972639
| null |
CO_1141895684282230894733351
|
11418956842822308947333517948566574126125508062940622332769398805826156529323207635299654313350589946369954182260683756661222845080605722543940352189175006
|
608953049262601187989562612176817938380760540084442552823302903852618967499655285246766619452672031865089450399664538871468510783573419866504798552341264
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.10961,
3.23084,
8.96562
],
[
1.08913,
7.85223,
0.40051
],
[
4.56241,
4.36197,
2.75121
],
[
5.41603,
5.97641,
0.38127
],
[
0.45595,
-0.10237,
8.58311
],
[
0.07853,
8.98746,
5.54007
],
[
9.28541,
5.24947,
8.58621
],
[
1.30083,
4.11843,
2.81162
],
[
2.89483,
8.01773,
5.69695
],
[
8.47662,
3.56612,
6.25524
],
[
2.6825,
0.34523,
0.76164
],
[
7.41446,
1.01933,
0.76959
],
[
0.29155,
1.80077,
1.22647
],
[
6.79767,
7.33955,
9.01761
],
[
0.94484,
7.39459,
3.40027
],
[
5.56026,
3.71765,
5.51813
],
[
0.907,
2.0635,
5.00898
],
[
3.90792,
1.12803,
5.16221
],
[
4.74376,
5.93501,
7.47151
],
[
4.96219,
1.4184,
2.30501
],
[
3.27521,
6.73505,
6.60587
],
[
-0.23313,
2.70925,
6.18724
],
[
0.37693,
7.85393,
1.97497
],
[
6.36654,
0.69105,
1.99279
],
[
8.12598,
6.58614,
8.55589
],
[
6.20957,
4.68163,
-0.27318
],
[
4.22099,
0.75565,
3.58483
],
[
5.05643,
4.71581,
4.3171
],
[
3.82564,
-0.36251,
5.98868
],
[
4.77482,
5.64616,
1.73018
],
[
0.73917,
3.41561,
4.07685
],
[
-0.12009,
7.75452,
4.60533
],
[
0.23662,
8.29126,
8.95708
],
[
7.18669,
2.34789,
-0.1918
],
[
2.92606,
3.91718,
2.47378
],
[
0.37329,
3.3207,
1.6735
],
[
1.17422,
5.63933,
3.07156
],
[
8.81539,
1.37904,
1.37301
],
[
2.58682,
8.34579,
0.45415
],
[
1.50902,
0.86874,
1.70546
],
[
7.23859,
9.52042,
-0.78429
],
[
4.01905,
5.84179,
9.0649
],
[
5.3521,
4.74741,
6.82906
],
[
9.29651,
-0.2988,
6.84809
],
[
4.08648,
1.04056,
1.0785
],
[
1.1215,
6.20193,
-0.19301
],
[
5.37109,
2.9902,
2.30643
],
[
8.50991,
4.15295,
9.27215
],
[
4.92438,
2.24565,
5.83894
],
[
1.27068,
8.33207,
6.58703
],
[
0.35561,
0.5002,
4.99304
],
[
9.42287,
4.84041,
7.01569
],
[
2.14314,
0.26571,
8.94919
],
[
2.5175,
1.79615,
5.19902
],
[
0.04911,
1.25869,
9.42323
],
[
7.33512,
3.76546,
5.03099
],
[
2.36768,
7.78314,
4.05108
],
[
5.70703,
7.28612,
7.7235
],
[
6.72043,
7.20571,
0.54376
],
[
7.2795,
2.97355,
7.35
]
] |
[
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_2551"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3248372546066037075900222
|
324837254606603707590022225915389110408937075607517366795615904971506284533028494367747755960719056566464850608125872626121665749544333784718539898584671
| 2025-04-16T15:44:05
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.731958
|
[
[
-1.776634,
-1.489465,
-1.063961
],
[
-0.85639,
-0.390931,
3.28323
],
[
-1.69469,
-3.356875,
1.605939
],
[
-2.488015,
5.569675,
-0.28362
],
[
1.762672,
0.674466,
2.191934
],
[
1.446489,
-0.335001,
-7.397908
],
[
2.502499,
3.925568,
-3.323933
],
[
2.978965,
1.857073,
-1.433014
],
[
-3.112632,
-3.607634,
-0.248313
],
[
-2.044201,
0.853464,
-0.771316
],
[
-0.38514,
-0.777326,
7.888496
],
[
0.584419,
0.620892,
2.080144
],
[
0.820675,
-0.704759,
-1.319372
],
[
0.510142,
-0.97157,
1.592793
],
[
1.550755,
-0.604385,
-0.314318
],
[
1.476363,
-3.175128,
-0.881362
],
[
-0.734345,
3.656843,
0.692064
],
[
1.33599,
3.735233,
-2.92392
],
[
-0.096172,
0.275755,
0.13476
],
[
1.015454,
-0.303486,
1.390654
],
[
2.79164,
-0.333609,
2.138232
],
[
1.596283,
-2.743236,
-2.236566
],
[
2.064078,
-0.945704,
-1.475931
],
[
-1.191976,
0.786147,
0.476096
],
[
-0.099048,
0.156559,
0.900092
],
[
3.584979,
-4.437575,
-1.021702
],
[
-1.784067,
-1.758616,
3.440345
],
[
0.372159,
-0.474782,
0.651175
],
[
0.960295,
-1.49715,
-0.296649
],
[
1.692976,
1.339565,
-1.183302
],
[
-3.486782,
-0.908592,
1.15213
],
[
0.248889,
0.587069,
0.027613
],
[
-1.575415,
-1.553101,
0.182157
],
[
1.511586,
0.507417,
-1.483259
],
[
-0.546279,
-1.212625,
-1.111065
],
[
-0.523811,
2.291056,
-0.154372
],
[
-2.00309,
1.325301,
0.128986
],
[
1.430018,
0.566971,
-0.825415
],
[
-0.901198,
-0.414024,
-0.740528
],
[
1.809985,
-1.049876,
0.814616
],
[
0.203033,
-1.964791,
-2.393219
],
[
-0.36137,
-0.682183,
-2.382443
],
[
-0.979782,
0.982312,
1.789848
],
[
-3.487771,
0.589457,
3.479627
],
[
-0.084824,
-2.051759,
-1.844959
],
[
-0.004256,
-1.043226,
0.133336
],
[
-0.603022,
4.908982,
-0.049871
],
[
-1.816559,
-1.878023,
0.718396
],
[
0.029514,
1.553722,
0.287403
],
[
1.73286,
-0.183098,
-2.024614
],
[
0.279196,
-0.850556,
1.030474
],
[
0.851132,
-0.264576,
1.962473
],
[
-2.830941,
1.70665,
-5.045568
],
[
1.244967,
-1.648406,
2.517569
],
[
-0.934745,
1.06865,
-2.061917
],
[
-1.282907,
1.85893,
1.035951
],
[
-0.53218,
2.851256,
0.187534
],
[
-2.194032,
0.00165,
-3.113249
],
[
-0.21837,
-0.476358,
3.116239
],
[
2.226823,
-0.162961,
2.388413
]
] |
[] | null | null | null | null | null | null | 7.936053
| 3.015627
| null |
CO_1118643736530829813279316
|
11186437365308298132793162424139117078042353271869106161711805954600718692404634019865985144541119525967192564599765316662529786970739321885777480935593343
|
1601478343965496199662337094874002379670661159673289617443302663065325314173019906794951544229956355742390104623018788837774932569252672346537650886627487
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.12826,
3.27646,
-0.36786
],
[
0.7628,
7.28796,
1.02043
],
[
4.24689,
3.98113,
2.75107
],
[
4.9026,
5.33771,
0.27691
],
[
0.1768,
8.98415,
8.99103
],
[
0.00254,
8.50538,
6.32677
],
[
8.4612,
4.78003,
9.20489
],
[
1.2077,
3.57701,
3.65907
],
[
2.84525,
8.13529,
5.79397
],
[
8.0806,
2.93013,
6.89959
],
[
2.52993,
9.2991,
0.72008
],
[
7.23496,
0.71609,
1.47965
],
[
0.15749,
1.30299,
2.00075
],
[
6.78615,
7.66292,
-0.46435
],
[
0.51305,
6.72337,
4.0828
],
[
5.56026,
3.71765,
5.51813
],
[
0.59541,
1.47935,
5.97812
],
[
3.69826,
1.11316,
5.75371
],
[
4.48304,
6.06253,
7.49027
],
[
4.7756,
1.07668,
2.70147
],
[
3.31485,
6.75249,
6.49798
],
[
9.62703,
2.43063,
6.83274
],
[
-0.12752,
7.365,
2.68456
],
[
6.3094,
0.52061,
2.79401
],
[
7.71828,
6.21989,
9.15049
],
[
5.80236,
4.27117,
-0.29919
],
[
4.08034,
1.35419,
4.08623
],
[
5.36601,
4.25936,
3.92151
],
[
3.91833,
-0.38425,
6.26076
],
[
3.86827,
4.90325,
1.4861
],
[
1.0262,
2.47922,
4.74133
],
[
9.61352,
7.10481,
5.05263
],
[
0.12943,
8.51061,
0.20013
],
[
6.73312,
2.01284,
0.63825
],
[
2.8659,
4.01193,
3.6743
],
[
0.77515,
2.73177,
2.33217
],
[
0.67965,
5.06317,
3.93703
],
[
8.67863,
0.90415,
2.23705
],
[
2.33706,
7.72036,
1.33273
],
[
1.41686,
0.32767,
2.21185
],
[
7.06412,
9.07758,
0.28314
],
[
3.72038,
5.48037,
8.89592
],
[
5.34071,
5.01286,
6.43386
],
[
9.36524,
8.59604,
7.30284
],
[
3.95141,
0.08762,
1.82723
],
[
0.34567,
5.94529,
0.20454
],
[
4.62309,
2.45752,
1.97502
],
[
8.50293,
4.06751,
0.16601
],
[
4.73021,
2.32907,
6.15641
],
[
1.54487,
8.62923,
6.76839
],
[
-0.1943,
0.08561,
5.79038
],
[
8.25551,
4.45003,
7.53174
],
[
1.94369,
8.64295,
9.14289
],
[
2.1915,
1.46121,
6.209
],
[
0.1791,
1.14002,
0.34381
],
[
7.22362,
2.95008,
5.4493
],
[
2.12396,
7.11296,
4.51495
],
[
5.62896,
7.17476,
8.0786
],
[
5.86386,
6.68009,
0.40998
],
[
6.77673,
2.34257,
7.87675
]
] |
[
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_4211"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3250593670354136958114390
|
3250593670354136958114390915401908972677470086681581875916730012170002749045183508640323438216301627153784898851471089428528753953732268931718888330628080
| 2025-04-17T17:56:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.758318
|
[
[
-0.018615,
-0.876448,
1.046635
],
[
-0.808764,
0.973646,
-4.15428
],
[
1.023344,
-3.301674,
6.84043
],
[
-0.711182,
0.627302,
-1.671747
],
[
-1.058373,
-1.856886,
-1.841563
],
[
0.41945,
0.217254,
-2.245051
],
[
0.931475,
-5.133758,
-3.224065
],
[
2.069238,
-0.807801,
1.052703
],
[
-1.684695,
-1.976238,
2.151649
],
[
-2.297472,
2.082011,
-1.22489
],
[
-0.256629,
-0.218272,
3.49111
],
[
-2.617036,
0.704911,
-0.907415
],
[
1.101148,
-1.723772,
1.380809
],
[
0.553048,
0.849936,
-1.320278
],
[
0.913148,
-0.444622,
-0.556185
],
[
1.217229,
-3.392227,
-1.541009
],
[
-0.417692,
1.029225,
1.855013
],
[
1.179112,
0.395521,
-0.308599
],
[
1.374394,
-0.71206,
-0.013532
],
[
3.799871,
3.726613,
2.493406
],
[
-1.261587,
2.054799,
-1.34796
],
[
0.791219,
0.239656,
-0.479411
],
[
-0.346616,
-0.337425,
5.792061
],
[
-1.277037,
0.699667,
-2.423505
],
[
-3.602367,
4.646056,
0.588949
],
[
0.408015,
-0.968905,
0.299339
],
[
-1.758649,
-0.54158,
2.230859
],
[
-1.875442,
1.190885,
-1.611159
],
[
-0.230382,
1.736204,
-0.420537
],
[
-0.011491,
4.401833,
-3.879448
],
[
0.128227,
1.497545,
-0.098602
],
[
2.837673,
-0.331773,
-0.637159
],
[
1.932463,
0.982075,
-1.604985
],
[
1.107882,
-0.043473,
-0.112986
],
[
-2.228918,
0.06069,
-0.30246
],
[
2.755157,
-0.337639,
1.069682
],
[
-0.783158,
1.490828,
0.406086
],
[
0.491737,
-1.191372,
-2.008617
],
[
2.369547,
-0.466633,
0.986241
],
[
-2.180227,
1.900834,
-1.029245
],
[
1.00239,
-0.723767,
0.611371
],
[
0.419669,
0.463762,
2.146842
],
[
1.608401,
1.115786,
1.007444
],
[
-0.723814,
-0.326225,
4.276588
],
[
-0.132122,
-1.441171,
-1.991725
],
[
1.465771,
0.143539,
0.176483
],
[
-0.094301,
-3.218666,
0.338281
],
[
-1.69498,
1.226375,
-1.23486
],
[
0.453307,
-1.03656,
-0.617565
],
[
-0.085266,
0.517551,
-1.769533
],
[
0.680868,
-0.07628,
-0.214308
],
[
0.330504,
-0.032426,
1.824559
],
[
-1.463956,
1.258644,
-2.612498
],
[
-1.67275,
-1.884037,
-1.472
],
[
0.398089,
0.811099,
1.997722
],
[
-0.224853,
0.363422,
2.635184
],
[
-1.890663,
-0.734457,
0.023296
],
[
-0.837409,
-2.082848,
-0.643771
],
[
0.029883,
0.078263,
1.057778
],
[
0.443093,
-1.280505,
-2.29687
]
] |
[] | null | null | null | null | null | null | 7.664187
| 2.711498
| null |
CO_1186115285399835316526021
|
1186115285399835316526021912324209680993825381122836454398882754940514767436742846891493056211748757712995962200748186529550270770856779198344679418199563
|
293868793231923135903200645929776986412224424416205339198809061969040323577071358223663877963276157454431198169966270594505650703710530152624836890911268
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.19338,
3.22707,
-0.16153
],
[
0.40046,
7.33709,
1.0794
],
[
4.1133,
3.68777,
2.48098
],
[
4.88079,
5.37109,
0.16088
],
[
-0.20582,
9.06901,
8.99842
],
[
0.15915,
8.45709,
6.13707
],
[
8.95514,
5.33361,
-0.54094
],
[
0.95925,
3.64635,
3.29029
],
[
2.89352,
8.05519,
5.47497
],
[
8.24451,
2.84312,
7.02137
],
[
2.29497,
9.36996,
0.64842
],
[
7.33663,
0.62672,
1.81532
],
[
-0.02401,
1.59487,
1.6936
],
[
6.65924,
7.55109,
-0.25814
],
[
0.36588,
6.80814,
3.95603
],
[
5.56026,
3.71765,
5.51813
],
[
0.68692,
1.56841,
5.70353
],
[
3.6328,
1.33838,
5.56152
],
[
4.51945,
6.12124,
7.40164
],
[
4.56073,
0.87951,
2.49078
],
[
3.83934,
6.95936,
6.2464
],
[
9.48617,
1.96464,
6.44533
],
[
9.6934,
7.15325,
2.05919
],
[
6.20414,
0.48185,
3.04348
],
[
7.82596,
6.3426,
-0.44528
],
[
5.92792,
4.25694,
-0.30664
],
[
3.95428,
1.32936,
3.90298
],
[
5.34505,
3.66511,
3.86227
],
[
3.75864,
-0.33376,
5.92476
],
[
4.18334,
4.86997,
1.55514
],
[
0.57916,
2.31963,
4.2703
],
[
9.28557,
7.27849,
4.79452
],
[
9.47912,
8.40194,
-0.1792
],
[
6.84573,
1.91734,
0.79812
],
[
2.65945,
3.67771,
3.22011
],
[
0.11656,
3.19065,
1.94091
],
[
0.59083,
5.13602,
3.82259
],
[
8.7754,
1.09081,
2.44234
],
[
1.86336,
7.8434,
0.94728
],
[
1.42974,
0.59442,
2.11696
],
[
6.90718,
9.09437,
0.28233
],
[
3.73446,
5.19243,
8.53566
],
[
4.90865,
4.91641,
6.31382
],
[
9.3371,
8.95421,
6.97155
],
[
3.76632,
9.4616,
1.2844
],
[
0.35213,
5.91152,
0.32606
],
[
4.4363,
2.38191,
1.61497
],
[
8.52775,
4.0277,
0.40168
],
[
4.66092,
2.44832,
6.1917
],
[
1.63455,
7.98292,
6.67291
],
[
0.38021,
-0.02947,
5.6153
],
[
8.6992,
4.31074,
7.6806
],
[
1.47763,
8.96632,
9.07292
],
[
2.25548,
1.98818,
6.2736
],
[
9.65496,
1.20162,
-0.30222
],
[
7.22206,
3.21909,
5.59089
],
[
2.04256,
7.50986,
4.12915
],
[
5.61123,
7.25894,
8.14902
],
[
5.51414,
6.79958,
0.59126
],
[
7.26794,
2.29268,
8.26934
]
] |
[
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_6409"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3225274742791414794323702
|
3225274742791414794323702914010180706080363681141665660463910805148535957383793454934719119637023193682687312725025791970777855415008932491549230480639668
| 2025-04-16T18:54:58
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.36826
|
[
[
1.820193,
-1.734758,
3.06818
],
[
-1.130505,
0.657513,
2.119538
],
[
-0.39029,
-0.667339,
-0.951673
],
[
-2.597967,
0.821247,
-0.443816
],
[
3.614036,
-5.38631,
-2.348434
],
[
3.261127,
-3.799117,
-3.087199
],
[
2.505357,
-2.791109,
-0.63592
],
[
4.757118,
4.40692,
-2.987532
],
[
-2.312052,
-1.257458,
-0.269193
],
[
-1.558795,
-0.513375,
-3.275811
],
[
-2.585928,
0.342632,
-0.647053
],
[
0.985949,
-0.532485,
-6.461944
],
[
3.563296,
-0.140386,
-3.498627
],
[
2.18136,
0.678207,
5.036918
],
[
1.016966,
3.942322,
1.178916
],
[
-1.915305,
-3.7376,
-1.928701
],
[
0.235788,
0.209464,
-0.491271
],
[
2.100859,
2.743466,
-0.382733
],
[
-1.618069,
4.476802,
5.022856
],
[
-0.85845,
0.797837,
1.628023
],
[
-0.551051,
-0.299666,
-0.99209
],
[
3.525175,
-1.415269,
-0.973122
],
[
-1.115451,
0.745918,
-4.122484
],
[
-4.723852,
0.087647,
2.050137
],
[
-0.767643,
1.384676,
0.500052
],
[
-0.831089,
0.401496,
-0.969248
],
[
0.280418,
-1.044681,
0.558427
],
[
-0.124728,
-0.736018,
1.453634
],
[
0.205021,
-0.627159,
1.074171
],
[
0.073959,
-1.013077,
1.158572
],
[
-1.231723,
-3.114588,
3.270412
],
[
-0.358897,
-0.37501,
0.137546
],
[
-1.75803,
0.482422,
-0.802755
],
[
0.649328,
0.210486,
0.259387
],
[
-1.649683,
-0.198366,
0.204445
],
[
0.588167,
-0.371136,
1.172291
],
[
-0.225811,
-0.533619,
1.150155
],
[
-0.314378,
-1.340055,
-0.031654
],
[
3.36225,
2.797566,
-1.08994
],
[
-0.697569,
-1.552604,
-0.010856
],
[
0.944286,
2.076316,
1.728095
],
[
3.807405,
-2.462943,
-0.870092
],
[
0.34748,
0.52639,
-0.020833
],
[
-1.928341,
-0.364897,
3.472124
],
[
-0.831394,
-1.858956,
-0.079616
],
[
-1.166186,
-0.856127,
0.142471
],
[
0.681337,
2.934697,
-0.343509
],
[
-0.330632,
1.689662,
-3.864281
],
[
-1.14792,
0.202169,
-0.467018
],
[
1.989528,
-0.252943,
-0.879353
],
[
0.731185,
3.319927,
-0.869576
],
[
-0.052018,
3.178863,
4.060828
],
[
1.582653,
-1.162096,
1.829618
],
[
-2.074886,
-3.48391,
-1.208321
],
[
-4.274168,
6.022533,
4.73954
],
[
0.812872,
0.873877,
2.493724
],
[
-0.708209,
-1.235971,
1.928706
],
[
-2.838707,
-1.661778,
-6.576899
],
[
0.902315,
1.120658,
-0.84824
],
[
-1.880965,
-0.625297,
0.982008
]
] |
[] | null | null | null | null | null | null | 8.775116
| 3.203908
| null |
CO_1238921449794186227051966
|
12389214497941862270519667411386584714276389066180364378664662329246085150579651244376497152554748339892850279956558712546819802467738300477521207158404310
|
9041821900590681752900962782964799229325014388329419567775607326658534969520197144413139881723432374719036415169640158082281248289921809925805998602566273
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.84028,
2.94696,
-0.13188
],
[
0.5921,
7.07825,
1.25066
],
[
3.93164,
3.76849,
2.96151
],
[
4.62051,
5.18744,
0.39016
],
[
-0.30901,
9.0049,
9.19481
],
[
-0.03342,
8.5834,
6.4166
],
[
8.70967,
5.09776,
-0.13099
],
[
0.73205,
3.34254,
3.67568
],
[
2.84099,
8.00048,
6.04585
],
[
7.91386,
2.95223,
7.23086
],
[
2.32887,
9.39566,
0.935
],
[
7.06705,
0.40497,
1.99783
],
[
9.82296,
1.27238,
1.78706
],
[
6.43969,
7.16794,
0.1319
],
[
0.67499,
6.43939,
4.31721
],
[
5.56026,
3.71765,
5.51813
],
[
0.42851,
1.69192,
6.22368
],
[
3.3766,
1.22333,
5.7299
],
[
4.46133,
5.69579,
7.60792
],
[
4.59429,
0.8007,
2.93691
],
[
3.96371,
7.08206,
6.87394
],
[
9.06958,
2.01476,
6.72108
],
[
0.24308,
7.10704,
2.9507
],
[
6.2307,
0.3788,
3.28893
],
[
7.87957,
6.34525,
0.28402
],
[
5.57085,
3.92712,
-0.05338
],
[
3.4329,
0.86902,
4.10696
],
[
5.09288,
4.386,
4.01422
],
[
3.48597,
-0.27398,
6.30612
],
[
3.63606,
4.6815,
1.57969
],
[
0.1864,
2.49487,
4.80097
],
[
9.7051,
7.1476,
5.09746
],
[
-0.05856,
8.20028,
0.23734
],
[
6.60521,
1.51386,
0.74982
],
[
2.48494,
3.48981,
3.64473
],
[
0.07753,
2.95843,
2.23562
],
[
0.42956,
4.90802,
3.99028
],
[
8.51432,
0.88046,
2.59514
],
[
2.02662,
7.74656,
1.41219
],
[
1.3918,
0.75629,
2.38027
],
[
6.68577,
8.70826,
0.52695
],
[
3.27897,
5.50235,
9.01424
],
[
4.86695,
4.45417,
6.76636
],
[
9.13782,
8.98986,
7.25164
],
[
3.96531,
0.08077,
1.62555
],
[
0.30936,
5.63062,
0.5699
],
[
4.53639,
2.30849,
2.46203
],
[
8.06702,
3.7339,
0.81824
],
[
4.82592,
2.16084,
5.83698
],
[
1.44536,
8.17019,
7.00416
],
[
0.21891,
0.04011,
5.95209
],
[
8.53608,
4.15498,
7.99472
],
[
1.40649,
-0.523,
9.80929
],
[
2.18868,
2.28027,
6.50048
],
[
9.65872,
0.92202,
0.1157
],
[
7.11958,
3.29911,
5.65441
],
[
2.2729,
7.29498,
4.5654
],
[
5.78415,
6.3317,
8.59112
],
[
5.43493,
6.35101,
1.17492
],
[
7.03973,
2.11311,
8.27434
]
] |
[
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_4743"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3225048146720710638885604
|
3225048146720710638885604453690405799558474442807220631775427607066728050572672074352401619082378125750584897746960397371859345267520289864153763747938314
| 2025-04-16T15:41:55
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.601518
|
[
[
0.561737,
0.741615,
-1.546834
],
[
0.058553,
0.594653,
-0.519176
],
[
3.79169,
-1.022176,
-3.104138
],
[
-2.584304,
-0.074656,
-1.221321
],
[
0.299081,
-0.863357,
4.726021
],
[
-0.171813,
-0.813029,
-0.32675
],
[
2.358633,
-3.307097,
1.456529
],
[
-1.280194,
-0.55166,
-0.760547
],
[
-1.625525,
-4.372217,
1.358085
],
[
0.734893,
1.175524,
1.291136
],
[
-2.208295,
-1.852452,
-0.376261
],
[
5.165947,
-3.728932,
0.715481
],
[
1.940241,
-0.266585,
1.29561
],
[
0.998389,
2.77233,
-2.105878
],
[
0.291452,
-2.202186,
-2.623081
],
[
3.863035,
2.646644,
-2.655075
],
[
2.741883,
3.011105,
-1.914134
],
[
0.690636,
1.123664,
-3.259413
],
[
-0.098397,
1.764602,
-2.966852
],
[
-3.91084,
2.237598,
-1.271022
],
[
-0.785101,
0.626878,
-1.83866
],
[
-0.554883,
1.534914,
1.047825
],
[
-0.21445,
0.266782,
1.661283
],
[
3.271384,
0.089923,
0.362711
],
[
-2.040665,
1.290905,
0.193251
],
[
0.457445,
-1.697065,
0.2695
],
[
-1.517427,
-0.304727,
4.273704
],
[
1.765248,
-0.28209,
3.598239
],
[
1.652249,
1.323948,
0.271454
],
[
-0.232921,
0.995543,
-2.034208
],
[
-0.647684,
-5.131742,
3.164318
],
[
-0.557051,
0.877162,
-0.66347
],
[
-0.625067,
0.73271,
-1.430042
],
[
-1.054336,
4.940736,
-3.106122
],
[
-4.338839,
0.941257,
0.628925
],
[
-0.339782,
-2.123976,
1.603585
],
[
0.059822,
0.876972,
-0.568988
],
[
-2.314628,
-0.351282,
-0.662808
],
[
0.070415,
2.529054,
-0.17134
],
[
-0.385674,
1.71679,
0.100004
],
[
-2.661142,
-1.897176,
1.373951
],
[
-0.813556,
-1.103444,
1.910814
],
[
-1.003707,
0.548739,
1.032287
],
[
-1.027493,
0.31031,
-0.46267
],
[
0.204158,
0.179641,
-0.181499
],
[
-3.042443,
1.064693,
-1.462401
],
[
0.364865,
-0.387172,
1.676859
],
[
-0.333512,
-0.247172,
0.098398
],
[
-3.585277,
-3.902938,
1.028335
],
[
2.80439,
-1.137635,
-1.529974
],
[
-0.591283,
-1.328346,
-1.332772
],
[
-0.847179,
-1.58257,
-1.316381
],
[
1.26714,
0.566945,
-0.316256
],
[
0.10859,
0.170874,
-0.090668
],
[
0.394515,
-3.391653,
-1.32148
],
[
-1.386455,
1.680544,
-0.777829
],
[
0.843439,
3.215432,
2.301699
],
[
3.348482,
-0.146068,
3.143842
],
[
1.134285,
0.971899,
0.07947
],
[
1.541891,
0.540798,
3.250746
]
] |
[] | null | null | null | null | null | null | 6.411229
| 2.903647
| null |
CO_1207755510749022552077688
|
12077555107490225520776884660344559129257743320100678097989369576250767274997086002470380609651995269436828807281522829063921035653251433546606821836996365
|
6276497998728200643587348462487401657528022305430895371148690638515733750884562372746228319452228862586671176126490979635035639896630876001291698314600827
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.55292,
3.66846,
-0.47485
],
[
1.21123,
7.89214,
0.63163
],
[
4.3069,
4.21536,
2.73211
],
[
5.58266,
5.95822,
0.61627
],
[
0.33699,
0.12369,
8.97736
],
[
0.07305,
9.26399,
5.77302
],
[
9.09299,
5.40011,
8.86566
],
[
1.4162,
4.46341,
3.18679
],
[
2.87262,
8.30006,
5.73799
],
[
8.244,
3.40326,
6.68503
],
[
2.9353,
0.28067,
0.799
],
[
7.6567,
1.16976,
1.3052
],
[
0.57514,
2.31957,
1.3276
],
[
7.13179,
8.01156,
-0.52998
],
[
0.85126,
7.40975,
3.77632
],
[
5.56026,
3.71765,
5.51813
],
[
0.51847,
2.25558,
5.387
],
[
3.69471,
1.36505,
5.26286
],
[
4.68691,
6.1748,
7.62935
],
[
5.06976,
1.46934,
2.20498
],
[
3.54278,
7.21996,
6.90588
],
[
9.5649,
2.48584,
6.26403
],
[
0.73237,
8.02186,
2.20408
],
[
6.51072,
0.89346,
2.43306
],
[
8.5387,
7.15558,
-0.69362
],
[
6.54972,
4.86583,
0.00157
],
[
4.15813,
1.32768,
3.49081
],
[
5.38153,
3.96937,
3.8534
],
[
3.62789,
-0.244,
5.54277
],
[
4.8555,
5.59689,
2.04839
],
[
0.5068,
3.69134,
4.27543
],
[
-0.20731,
7.86607,
4.94941
],
[
0.48485,
9.06651,
-0.30363
],
[
7.2253,
2.25703,
0.33336
],
[
3.01581,
4.25353,
3.56347
],
[
1.17354,
3.91862,
1.60617
],
[
0.60557,
5.82697,
3.42927
],
[
9.30361,
1.6954,
1.8655
],
[
2.79827,
8.30088,
0.54753
],
[
1.82149,
1.12111,
1.71815
],
[
7.88784,
9.63459,
-0.29046
],
[
4.29606,
5.615,
9.04843
],
[
5.28113,
5.02797,
6.46398
],
[
9.39261,
-0.25423,
7.34676
],
[
4.50632,
0.525,
0.98824
],
[
1.06667,
6.31432,
0.06588
],
[
4.61557,
3.02164,
1.56245
],
[
8.96349,
4.52835,
-0.2782
],
[
4.96442,
2.32421,
5.82951
],
[
1.49172,
8.98188,
6.48531
],
[
0.12384,
0.70733,
5.24819
],
[
8.97393,
4.91455,
7.30972
],
[
1.96162,
0.15157,
9.20613
],
[
2.22272,
2.03719,
5.58953
],
[
-0.14079,
1.75077,
9.64365
],
[
7.26948,
3.3514,
5.41865
],
[
2.36026,
7.20637,
4.40773
],
[
5.73907,
7.42013,
7.86547
],
[
6.24109,
7.42724,
0.72301
],
[
7.0421,
2.80461,
7.71611
]
] |
[
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_9757"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3228680988189828872803809
|
3228680988189828872803809885898776993348135208272701183280672667348820688806953513345549265812440112121619049692658043230027610111483361408188815718416381
| 2025-04-16T15:43:44
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.756984
|
[
[
2.308192,
-9.166957,
-3.048947
],
[
3.631312,
-2.587069,
-1.906604
],
[
3.581622,
1.676266,
2.829848
],
[
0.553518,
2.262806,
-1.473736
],
[
-0.8331,
-1.328175,
-1.599919
],
[
1.363402,
0.938897,
-1.258499
],
[
-2.611445,
2.764358,
3.628469
],
[
-0.248934,
1.599811,
3.708414
],
[
-2.526546,
-0.294931,
0.747327
],
[
1.534579,
-4.839582,
0.200061
],
[
2.923057,
-3.531906,
1.699118
],
[
4.560572,
-1.74078,
-1.806923
],
[
-0.376788,
-1.996114,
-0.435011
],
[
0.369991,
-0.708842,
-0.009556
],
[
0.480893,
-0.332424,
0.651617
],
[
2.73332,
-2.023643,
-5.042374
],
[
-2.864679,
1.651784,
-0.928251
],
[
-1.076186,
-1.156323,
2.891771
],
[
2.003384,
2.381797,
-0.152385
],
[
-0.689762,
5.013099,
-2.609131
],
[
0.650312,
-0.682357,
-0.059712
],
[
-3.302679,
3.493203,
4.638605
],
[
-0.992339,
-2.083445,
3.026952
],
[
3.182243,
-0.783653,
0.556394
],
[
-0.377538,
1.335403,
-0.321404
],
[
-6.168185,
4.320208,
-1.062603
],
[
-2.017615,
-0.835899,
3.776017
],
[
-2.820114,
-0.934381,
2.297123
],
[
1.616628,
3.631507,
-1.275616
],
[
-2.544689,
-2.775966,
2.57181
],
[
-0.460311,
2.2283,
-3.613706
],
[
-0.237849,
1.191992,
2.288918
],
[
0.042645,
-0.409726,
-0.022924
],
[
-0.043588,
-2.120885,
0.496995
],
[
-0.554052,
0.190009,
-0.050214
],
[
-1.573176,
-1.063911,
-2.274727
],
[
0.346633,
-0.562251,
-0.634935
],
[
-0.500845,
1.062536,
0.470643
],
[
-0.635355,
3.353316,
-3.154957
],
[
-1.438197,
0.145127,
-0.127911
],
[
0.226378,
1.262842,
0.544621
],
[
0.695143,
-1.235817,
0.978193
],
[
-0.742359,
-0.062448,
1.430963
],
[
0.271731,
-0.643611,
-0.56572
],
[
-3.092486,
-0.815545,
-0.597329
],
[
2.969535,
3.890988,
2.411774
],
[
-1.017068,
-2.797384,
-1.213136
],
[
3.911071,
0.398168,
2.200139
],
[
-0.093698,
1.896805,
-1.204499
],
[
-2.203529,
0.912813,
0.199399
],
[
2.146176,
-3.264344,
0.636011
],
[
0.661039,
0.165195,
-4.995221
],
[
-0.400097,
-0.032467,
-1.818968
],
[
4.699077,
-2.724079,
1.011874
],
[
1.380308,
1.681579,
0.450528
],
[
-3.165513,
1.169211,
-0.285442
],
[
-0.325451,
-0.213961,
-1.343491
],
[
-0.637293,
0.295636,
-1.019511
],
[
-1.057323,
0.174322,
-0.800512
],
[
-1.256983,
2.677129,
0.373558
]
] |
[] | null | null | null | null | null | null | 9.932619
| 3.279963
| null |
CO_1287394797441349803344836
|
12873947974413498033448360376784064349114261161427596050688063407516520771296097397992076990500802130732700518916983528827998429066379764840191584013689428
|
6726200591749594246699263789605716489432302573434127016166905849694350922586034208493475799575256593488421629566309073206619645322306712376407823323843920
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.07551,
3.47077,
9.30068
],
[
0.41692,
8.05663,
0.6187
],
[
4.33129,
4.27906,
2.50049
],
[
5.29431,
6.03457,
0.17803
],
[
0.02112,
0.09914,
9.1375
],
[
-0.13899,
8.9866,
5.64743
],
[
8.92209,
5.29409,
8.8001
],
[
1.29605,
4.13674,
3.08934
],
[
2.78854,
7.97851,
5.37836
],
[
8.43303,
3.43361,
6.58629
],
[
2.36507,
0.31075,
0.98809
],
[
7.08179,
1.41003,
1.06792
],
[
0.1309,
2.25574,
1.44196
],
[
6.88659,
8.07958,
-0.69457
],
[
0.50821,
7.20237,
3.42884
],
[
5.56026,
3.71765,
5.51813
],
[
0.74129,
1.81323,
5.29653
],
[
3.79792,
1.03721,
5.15878
],
[
4.28874,
6.02211,
7.40746
],
[
4.68258,
1.09063,
2.2738
],
[
3.24484,
6.86279,
6.47898
],
[
-0.16777,
2.77254,
6.16142
],
[
-0.10896,
8.06755,
2.09532
],
[
6.21692,
1.06467,
2.36262
],
[
7.91362,
6.59935,
9.08844
],
[
6.44238,
5.05065,
-0.38196
],
[
3.96492,
0.78125,
3.57147
],
[
5.62088,
4.30382,
3.75856
],
[
3.82538,
9.16122,
5.26992
],
[
4.85307,
5.5948,
1.5919
],
[
1.00811,
2.88524,
4.12492
],
[
9.45887,
7.68044,
4.18369
],
[
9.85579,
9.17788,
-0.65138
],
[
6.83906,
2.8422,
0.33203
],
[
2.87659,
4.52377,
3.13239
],
[
0.78028,
3.7398,
1.66703
],
[
0.44924,
5.56175,
3.45083
],
[
8.73196,
1.48036,
1.63673
],
[
2.05737,
8.3879,
1.1086
],
[
1.56904,
1.3867,
1.89528
],
[
6.9549,
9.70527,
-0.4608
],
[
3.69304,
5.68702,
8.88675
],
[
4.9794,
4.90394,
6.3935
],
[
9.37935,
-0.32262,
7.29512
],
[
4.11358,
0.40649,
0.97828
],
[
0.65627,
6.44888,
-0.26564
],
[
4.54798,
2.82425,
1.98257
],
[
8.71104,
4.7388,
-0.12396
],
[
4.92092,
2.05381,
5.84968
],
[
1.46237,
8.64773,
6.08223
],
[
9.6024,
0.57042,
4.81926
],
[
8.81692,
4.7409,
7.40288
],
[
1.64844,
0.10918,
9.37699
],
[
2.26824,
1.68452,
5.58725
],
[
9.34545,
1.32147,
9.38725
],
[
7.30661,
3.45105,
5.47028
],
[
2.08592,
7.4673,
4.00079
],
[
5.62645,
6.95713,
7.93062
],
[
6.17521,
7.38557,
0.61978
],
[
7.69987,
2.52477,
7.87323
]
] |
[
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_4515"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3228418361287799872218156
|
3228418361287799872218156856638317808029017585974205889085535231278212815294163347515635661482894285258327043994728067606956753545907006100307123600651087
| 2025-04-16T15:42:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.155344
|
[
[
4.892524,
-1.820654,
-2.273095
],
[
0.642455,
-0.775344,
-0.18871
],
[
-0.775227,
-3.557646,
-0.134406
],
[
-0.376745,
-2.125872,
5.197256
],
[
4.906457,
-4.54528,
0.072809
],
[
-3.974405,
1.132775,
-1.514316
],
[
1.687541,
-2.433711,
-1.221617
],
[
-2.973197,
-1.776194,
0.324731
],
[
-3.239642,
2.395912,
-1.205272
],
[
-2.092406,
-1.077941,
2.529542
],
[
3.726188,
-0.684562,
1.525896
],
[
0.345728,
1.087601,
-1.484099
],
[
-0.230451,
0.843974,
-0.776171
],
[
0.595097,
-1.025653,
-0.365984
],
[
-0.649312,
4.59024,
1.813681
],
[
-2.548827,
-0.641092,
0.157603
],
[
1.225358,
-1.989415,
-1.030209
],
[
-1.826763,
0.697061,
-0.689103
],
[
2.713601,
1.444527,
-3.432344
],
[
-1.031891,
-0.547454,
-0.826238
],
[
0.079325,
-0.426766,
0.097346
],
[
-2.630978,
1.370254,
0.597873
],
[
2.072363,
-2.632723,
0.348532
],
[
-0.942675,
0.157195,
1.367534
],
[
-2.486834,
4.24251,
-0.198224
],
[
-4.678816,
4.55203,
0.245604
],
[
0.403026,
-0.248377,
0.12976
],
[
1.707365,
-0.011415,
2.495756
],
[
1.524756,
0.897673,
-0.151473
],
[
0.74705,
1.564757,
-3.640591
],
[
-0.338591,
3.590503,
-4.10572
],
[
0.63251,
-0.478661,
-3.182913
],
[
-2.710794,
2.377271,
-0.489346
],
[
0.912625,
-2.967713,
1.942597
],
[
0.987683,
-0.281591,
-0.13623
],
[
1.892854,
-0.274227,
2.292522
],
[
0.414683,
-2.321504,
-0.182602
],
[
-0.873287,
-1.295319,
-1.680502
],
[
-1.458397,
1.686722,
-0.795912
],
[
-2.630404,
-0.027827,
0.570312
],
[
0.688979,
0.165718,
0.279378
],
[
-2.460174,
-0.170004,
-0.595558
],
[
-0.618026,
-0.853374,
1.647514
],
[
-0.68113,
-1.634845,
-1.562734
],
[
-2.242603,
1.437784,
0.330791
],
[
0.179082,
1.6455,
0.491205
],
[
1.174521,
-0.044721,
2.024102
],
[
1.37168,
0.488172,
0.79777
],
[
1.138315,
0.841148,
-0.906974
],
[
3.235474,
-0.626998,
2.804707
],
[
0.710516,
-0.882491,
0.678399
],
[
1.088322,
0.981677,
0.38738
],
[
-0.422604,
-0.083574,
0.019742
],
[
3.16854,
-1.310444,
-0.006278
],
[
-2.052776,
2.755258,
4.300055
],
[
0.555689,
1.121659,
0.271871
],
[
0.707331,
-2.229257,
-1.493884
],
[
-0.287697,
-0.473812,
0.401955
],
[
0.364505,
0.393465,
-1.121581
],
[
0.730833,
-0.206081,
-0.751061
]
] |
[] | null | null | null | null | null | null | 6.688661
| 2.807121
| null |
CO_1232831882662689783554779
|
12328318826626897835547796558827251678793101777075055950913255322217459460565530099131496526000427636963847327173272394779148517245271118872817727772057822
|
6990316629551686032524337365557870423434992130160303988448318530969444972145509490025842075204367602042839427387750137646191417588080305986237922329837799
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.74947,
3.10712,
-0.21922
],
[
0.09728,
7.49877,
1.3665
],
[
3.79397,
4.14495,
2.80523
],
[
4.81621,
5.46644,
0.04097
],
[
9.53379,
-0.41312,
9.33967
],
[
-0.07716,
9.07509,
6.35184
],
[
8.46512,
5.32299,
-0.17532
],
[
0.90077,
4.20196,
3.7604
],
[
2.58769,
8.09029,
5.99492
],
[
8.00601,
3.12381,
7.16639
],
[
2.00376,
9.4407,
0.93705
],
[
6.98629,
0.85737,
1.80114
],
[
0.05154,
1.83966,
2.04455
],
[
6.37939,
7.67534,
-0.01898
],
[
0.04309,
7.21984,
4.2406
],
[
5.56026,
3.71765,
5.51813
],
[
0.45022,
2.11856,
6.29557
],
[
3.45218,
1.33389,
6.00379
],
[
4.53883,
6.05921,
7.45311
],
[
4.19196,
1.21571,
2.8146
],
[
3.45422,
6.91571,
6.58693
],
[
9.60481,
2.66696,
7.10721
],
[
9.31632,
7.9656,
2.44562
],
[
5.86164,
1.01121,
2.92053
],
[
7.47239,
6.39748,
0.34203
],
[
5.28221,
3.57428,
9.45148
],
[
3.51396,
1.26535,
4.33423
],
[
4.95688,
3.87987,
3.90045
],
[
3.43891,
-0.27062,
6.44687
],
[
4.10184,
5.02676,
1.57414
],
[
0.65923,
3.0734,
5.05778
],
[
9.16005,
7.66018,
5.36618
],
[
9.7599,
8.29771,
-0.3562
],
[
6.27091,
1.89585,
0.62612
],
[
2.41289,
4.65414,
3.5629
],
[
0.15733,
3.4701,
2.36386
],
[
0.08806,
5.65788,
4.04002
],
[
8.54358,
1.36972,
2.36758
],
[
1.75336,
7.81692,
1.55059
],
[
1.46621,
0.96107,
2.35075
],
[
6.80985,
9.14128,
0.51118
],
[
3.81413,
5.17314,
8.52528
],
[
5.35012,
5.25956,
6.14584
],
[
9.16536,
-0.15592,
7.83501
],
[
3.72389,
9.61096,
1.3468
],
[
9.91454,
5.79781,
0.45239
],
[
3.59148,
2.60489,
2.02819
],
[
7.93855,
3.92689,
0.50443
],
[
4.52587,
2.535,
6.36044
],
[
1.24011,
8.45984,
6.85942
],
[
-0.19852,
0.65575,
5.87152
],
[
7.91661,
4.5065,
8.07128
],
[
1.60914,
9.74456,
-0.59095
],
[
1.97863,
1.92203,
6.72209
],
[
9.97007,
1.59711,
-0.05058
],
[
7.08681,
3.10871,
5.741
],
[
1.51164,
8.04514,
4.62852
],
[
5.62738,
7.07859,
8.2437
],
[
5.12468,
6.94698,
0.73936
],
[
7.02235,
2.16891,
8.20472
]
] |
[
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_3570"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3232217835397959987769922
|
3232217835397959987769922899163165240375446026009047256154551432003429862959892889351018963671739506000378117421872120150548219183711762438831837271185440
| 2025-04-17T17:56:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.256863
|
[
[
0.209203,
1.156136,
-0.242874
],
[
1.333044,
0.998922,
-2.203823
],
[
-1.050764,
-1.442287,
-2.601706
],
[
2.525163,
-0.135132,
0.347925
],
[
1.398265,
2.627516,
-1.74988
],
[
1.492719,
2.684715,
-1.088341
],
[
-0.353132,
-0.559541,
5.074474
],
[
-2.934491,
2.783799,
-0.148865
],
[
-1.592336,
1.350586,
2.177187
],
[
0.560191,
-0.882302,
0.183742
],
[
2.43959,
0.129535,
2.734755
],
[
1.016557,
0.844374,
3.138689
],
[
-2.417143,
1.100213,
0.794386
],
[
1.343831,
0.963265,
1.635923
],
[
1.438013,
-3.540896,
-3.986571
],
[
-0.594411,
1.319535,
-0.799544
],
[
-1.102129,
-1.470188,
1.783593
],
[
-0.056197,
-1.94813,
-2.040539
],
[
-2.409945,
-3.025931,
-4.964686
],
[
-5.192877,
1.989333,
0.060943
],
[
-2.010702,
0.413023,
-1.077432
],
[
-0.531389,
1.72776,
-1.81589
],
[
0.649091,
-1.021102,
-0.811337
],
[
2.533514,
-0.176784,
1.472994
],
[
0.935628,
-0.746142,
-0.302523
],
[
-1.778051,
0.478118,
-0.047118
],
[
-0.374376,
0.587188,
0.994022
],
[
2.173356,
0.596899,
3.840365
],
[
0.111961,
0.202029,
-0.990027
],
[
-1.235389,
0.589135,
0.902005
],
[
-0.149501,
0.141927,
1.396412
],
[
0.632442,
-0.59156,
1.572703
],
[
0.639217,
-0.68717,
2.046052
],
[
-0.956828,
3.241763,
-2.190753
],
[
-0.924865,
0.768497,
0.945367
],
[
0.410567,
-0.967754,
-1.743018
],
[
2.236466,
-0.235423,
-0.436582
],
[
-0.825703,
1.377331,
-2.175283
],
[
-1.493898,
0.19782,
0.587562
],
[
0.601293,
-0.074824,
-0.273836
],
[
-1.638598,
-4.375605,
-1.695663
],
[
0.743617,
0.234074,
1.757961
],
[
0.057833,
-1.732358,
-0.164932
],
[
-3.181863,
0.21613,
4.889682
],
[
0.102974,
0.905477,
0.125269
],
[
-3.842873,
-0.544609,
0.244085
],
[
1.285804,
-2.939637,
0.475222
],
[
1.829153,
1.542963,
0.875758
],
[
-0.045043,
1.738468,
0.923419
],
[
1.066391,
-1.175776,
-0.551841
],
[
-1.491027,
-1.346846,
-0.355956
],
[
0.311298,
-0.824735,
-4.809737
],
[
-2.053386,
-0.199823,
-2.612446
],
[
4.862807,
0.494163,
-0.030354
],
[
1.669798,
-1.783036,
0.549438
],
[
2.071681,
-0.657306,
-0.121001
],
[
-0.934426,
-0.715947,
-1.6842
],
[
3.560083,
1.465461,
3.561566
],
[
-0.494888,
-0.460522,
-1.719035
],
[
-0.610173,
-0.623513,
0.335816
]
] |
[] | null | null | null | null | null | null | 6.293822
| 2.763997
| null |
CO_5916990710607894833787587
|
5916990710607894833787587681781374250605357274198793875289985327972012163614042822712851682230560603104489290728920983131386310209022324107553881484004632
|
10793444738344748087785326564748332945522234278982751920675163274406033486442769596710056724263482560200332030955858781427535800307927056349226715668306694
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.39729,
2.90847,
-0.37328
],
[
0.76125,
7.10547,
1.14233
],
[
4.17511,
3.77667,
2.74908
],
[
4.99952,
5.15345,
0.14885
],
[
0.01891,
8.82183,
8.99223
],
[
0.11298,
8.70205,
5.93579
],
[
8.7803,
4.79731,
9.10578
],
[
1.1808,
3.62217,
3.58558
],
[
3.05489,
8.04288,
5.73355
],
[
8.14022,
3.04821,
6.93161
],
[
2.55986,
9.07754,
0.71209
],
[
7.72289,
0.41109,
1.52279
],
[
0.46931,
1.16541,
1.89448
],
[
6.70849,
7.45936,
-0.27521
],
[
0.5803,
6.90374,
4.20183
],
[
5.56026,
3.71765,
5.51813
],
[
0.4413,
1.83859,
5.81682
],
[
3.59798,
1.1906,
5.64992
],
[
4.72034,
6.08038,
7.63437
],
[
4.85413,
0.76447,
2.57104
],
[
3.93661,
6.98754,
6.55056
],
[
9.50595,
2.04717,
6.80856
],
[
0.22078,
7.47086,
2.63558
],
[
6.37423,
0.66712,
2.39395
],
[
7.93255,
6.46456,
-0.64604
],
[
6.12997,
3.90326,
-0.06393
],
[
4.0818,
0.63934,
4.03559
],
[
5.26404,
4.0371,
3.83156
],
[
3.92104,
-0.26486,
6.39826
],
[
4.13898,
4.7099,
1.40589
],
[
0.20981,
2.79901,
4.57884
],
[
9.36716,
7.56491,
4.57771
],
[
-0.01849,
8.05135,
-0.14658
],
[
7.55629,
1.49523,
0.41163
],
[
2.76911,
3.73522,
3.56145
],
[
0.69354,
2.77357,
2.28963
],
[
0.33807,
5.21611,
4.00594
],
[
9.15924,
0.42555,
2.43286
],
[
2.4026,
7.47227,
0.96414
],
[
1.66727,
0.16811,
2.3137
],
[
7.49642,
8.81559,
0.30177
],
[
3.90977,
4.98692,
8.57176
],
[
5.42531,
5.11552,
6.46221
],
[
9.62469,
8.66594,
7.02302
],
[
4.13316,
9.35223,
1.06796
],
[
0.78422,
5.72353,
0.22259
],
[
4.28788,
2.34205,
2.01651
],
[
8.61675,
3.92459,
-0.07385
],
[
4.74302,
2.30882,
5.84371
],
[
1.66146,
8.61551,
6.44308
],
[
0.13736,
0.28632,
5.56094
],
[
8.74771,
4.41836,
7.63051
],
[
1.73256,
9.05765,
9.22293
],
[
2.01223,
1.68785,
6.02578
],
[
9.93615,
1.00226,
-0.08592
],
[
7.12736,
3.42619,
5.68415
],
[
2.2104,
7.2359,
4.56904
],
[
5.36012,
7.304,
8.317
],
[
5.80183,
6.5554,
0.79094
],
[
7.15837,
2.19966,
7.91087
]
] |
[
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_4826"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3232061264089901631922119
|
3232061264089901631922119499407034722685429881795869617274077574864769958379221851581426808990061070779242581145111121889758595640622548565450665027095332
| 2025-04-16T20:10:06
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.713689
|
[
[
2.968617,
-7.064863,
-1.101996
],
[
-1.507057,
-4.098289,
2.371077
],
[
-3.167422,
0.866157,
-0.716161
],
[
2.310267,
0.066617,
-0.354856
],
[
-0.13503,
1.769604,
-2.030078
],
[
-2.496832,
0.386025,
-2.697953
],
[
0.885686,
0.113758,
0.043185
],
[
0.773667,
1.356485,
2.825607
],
[
-4.626353,
4.816525,
-1.91647
],
[
2.877537,
0.98623,
0.113173
],
[
0.839824,
-0.438242,
-0.496596
],
[
-0.842341,
0.230709,
2.725154
],
[
-3.004333,
-4.278451,
-0.854239
],
[
0.621851,
2.216751,
-0.924173
],
[
-0.281043,
0.328168,
-0.753844
],
[
0.45822,
-2.479473,
-0.96478
],
[
-2.235841,
-0.219877,
-1.705429
],
[
2.226374,
-4.105124,
-2.322349
],
[
-1.397997,
-1.530248,
-2.740996
],
[
4.032179,
-1.270855,
3.133361
],
[
5.149452,
-3.849888,
2.917932
],
[
-0.078868,
0.832392,
-0.138376
],
[
0.715392,
-0.401871,
0.647394
],
[
-1.315544,
1.897986,
-1.58366
],
[
1.818414,
-1.52091,
-0.318989
],
[
-6.890609,
5.997461,
0.923674
],
[
0.079276,
0.380178,
-1.555363
],
[
2.949874,
-0.953289,
3.342311
],
[
1.681213,
0.352935,
-1.248009
],
[
-0.466767,
0.862574,
-1.530718
],
[
-1.039628,
0.6764,
-0.749724
],
[
1.757636,
-0.649167,
-2.005559
],
[
-0.477015,
-1.35974,
1.126472
],
[
0.714818,
-0.309173,
0.513087
],
[
-1.320152,
-0.200399,
-0.981779
],
[
1.572629,
1.965503,
-0.026822
],
[
-0.560454,
0.029394,
0.893393
],
[
-0.284962,
0.661759,
0.989248
],
[
-0.114205,
-0.130471,
-0.642633
],
[
-1.546103,
1.019061,
-0.088261
],
[
-0.291675,
-1.477148,
-1.285681
],
[
1.46243,
0.628408,
-0.464055
],
[
-0.825812,
0.214054,
1.919917
],
[
0.067916,
-1.47241,
-0.539073
],
[
0.484747,
-0.344825,
-1.369446
],
[
-0.561985,
2.281389,
-1.034709
],
[
0.724432,
-0.829716,
-0.613743
],
[
0.710067,
1.764313,
0.707663
],
[
2.153267,
3.531477,
0.716852
],
[
-1.39363,
-0.025737,
0.687633
],
[
0.260075,
-1.094873,
-0.32552
],
[
-1.184879,
-0.722146,
0.100917
],
[
0.053516,
-0.506255,
-0.374507
],
[
0.711269,
2.38146,
2.742281
],
[
2.292487,
0.953147,
1.712036
],
[
-1.882458,
1.005757,
-0.008173
],
[
0.307929,
1.123704,
1.65512
],
[
-1.272417,
1.053866,
2.042134
],
[
-1.085543,
-1.080745,
0.193723
],
[
-1.385622,
-0.316751,
1.452693
]
] |
[] | null | null | null | null | null | null | 9.181678
| 2.682882
| null |
CO_3382496150131526861872905
|
3382496150131526861872905232554162108283782945464574971137574395297028108342147340110367052172721563512210494200684293927125437450566765540422302891173424
|
13117504539650919152826712683491099689885733053720803493491126289933031414301654480260935269420293575226551570889501139010574363637321007431237903527467538
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.09025,
3.31508,
-0.30345
],
[
0.36753,
7.6123,
1.1644
],
[
4.01863,
3.86497,
2.90532
],
[
4.82113,
5.43244,
0.23102
],
[
-0.17191,
-0.41842,
9.77971
],
[
0.32201,
8.79544,
6.52557
],
[
8.89571,
5.33094,
-0.25775
],
[
0.90886,
3.9231,
3.65087
],
[
2.86874,
7.80122,
5.83952
],
[
8.00875,
3.18027,
7.10801
],
[
2.08484,
9.63708,
1.10048
],
[
7.02233,
0.75691,
1.43104
],
[
-0.0715,
1.80043,
1.94352
],
[
6.69953,
7.4805,
-0.14599
],
[
0.37811,
7.05892,
4.19438
],
[
5.56026,
3.71765,
5.51813
],
[
0.61043,
1.99149,
6.25802
],
[
3.46897,
1.22926,
5.93547
],
[
4.73556,
6.0157,
7.61495
],
[
4.25938,
0.99787,
2.85873
],
[
3.71567,
7.06022,
6.82912
],
[
9.45994,
2.38007,
6.92444
],
[
9.78985,
7.70928,
2.37277
],
[
5.98312,
0.59497,
2.82166
],
[
7.91041,
6.57982,
0.34857
],
[
6.27009,
4.54419,
-0.37129
],
[
3.63218,
0.71073,
4.36741
],
[
5.13958,
4.19119,
3.91909
],
[
3.26935,
-0.30143,
6.6294
],
[
4.33798,
4.75522,
1.59513
],
[
0.5649,
2.99123,
4.96179
],
[
9.48106,
7.59767,
5.18164
],
[
9.72673,
8.43669,
-0.40603
],
[
6.44656,
2.00573,
0.46376
],
[
2.58869,
4.14484,
3.6772
],
[
-0.05256,
3.22486,
2.54433
],
[
0.3469,
5.46114,
3.76309
],
[
8.53119,
0.93959,
2.06199
],
[
1.90039,
8.03923,
1.34237
],
[
1.24503,
0.88658,
2.51086
],
[
6.91029,
9.07799,
0.19807
],
[
3.66181,
5.14519,
8.70358
],
[
5.21832,
5.06591,
6.29166
],
[
9.46907,
-0.44738,
7.86636
],
[
3.62891,
9.63173,
1.41509
],
[
0.31231,
5.86209,
0.85375
],
[
3.77799,
2.41874,
2.28536
],
[
8.51447,
3.79206,
0.26389
],
[
4.75309,
2.19713,
5.90617
],
[
1.61591,
7.95245,
6.91695
],
[
0.37434,
0.38994,
6.10546
],
[
8.57878,
4.59518,
7.98683
],
[
1.8176,
0.37876,
0.12175
],
[
2.1805,
1.9812,
6.26834
],
[
9.40391,
1.38546,
-0.05106
],
[
7.24656,
3.35687,
5.66205
],
[
2.09918,
7.22243,
4.41471
],
[
6.19584,
6.56556,
8.08288
],
[
5.38122,
6.95968,
0.60789
],
[
7.07424,
2.29353,
8.03429
]
] |
[
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_355"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3253920735871919499463607
|
3253920735871919499463607798114842631488561348514721866356096501751471632814172842902245198225195464836312302970783191415657297010622171504755289979814905
| 2025-04-16T21:29:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.230906
|
[
[
-0.935112,
-1.470472,
5.647707
],
[
-1.321328,
4.307123,
2.994079
],
[
-0.394046,
-1.714397,
-2.184122
],
[
0.630368,
-4.596086,
3.649765
],
[
-1.747865,
-1.746266,
3.703931
],
[
-0.397192,
-2.431288,
2.513147
],
[
-0.679713,
2.804822,
1.35072
],
[
2.350063,
-1.092764,
0.33246
],
[
1.828865,
-2.493967,
-3.087105
],
[
-0.635213,
-1.105548,
1.075845
],
[
0.170217,
0.741114,
3.448068
],
[
2.484858,
-0.100748,
-0.595218
],
[
-2.169537,
-3.086398,
-1.028548
],
[
2.823693,
4.991312,
-2.293538
],
[
-0.940422,
1.2618,
0.950251
],
[
2.851298,
1.279906,
-0.46868
],
[
1.138007,
-0.450031,
-2.991124
],
[
5.585828,
-3.36666,
-0.796104
],
[
0.262732,
0.5488,
0.369691
],
[
-2.895919,
0.282974,
1.196169
],
[
1.216147,
1.064693,
0.341792
],
[
0.755453,
0.230311,
-0.234619
],
[
2.72671,
-1.001746,
-2.336033
],
[
0.002,
-0.710852,
1.404887
],
[
2.50066,
-3.919555,
-1.043955
],
[
-1.260683,
2.149353,
-1.022182
],
[
0.068612,
1.390852,
-1.390984
],
[
1.181808,
-0.454741,
1.321638
],
[
1.120823,
0.643926,
0.414897
],
[
-0.375208,
0.935389,
-1.74668
],
[
0.401158,
-0.783304,
2.43269
],
[
0.118513,
-0.21904,
-0.604135
],
[
1.877399,
0.151684,
-1.23359
],
[
0.051677,
1.916976,
-2.466646
],
[
-1.685385,
-0.392829,
-1.055731
],
[
-0.188061,
2.635049,
-0.420382
],
[
-0.824338,
0.17528,
-0.431338
],
[
0.573511,
-0.135391,
-1.592328
],
[
-0.668043,
0.716326,
-1.552907
],
[
1.593464,
-1.858815,
0.108662
],
[
-1.572592,
-0.465737,
0.578755
],
[
1.412718,
2.356052,
-1.621451
],
[
-0.481798,
-2.049688,
0.341682
],
[
-0.525145,
0.708698,
1.373203
],
[
-0.509014,
-1.805144,
-1.042696
],
[
-0.122132,
-2.739569,
-2.415686
],
[
0.584236,
1.490942,
1.685706
],
[
-1.16622,
-0.874594,
-2.009695
],
[
1.89423,
0.788718,
-1.19222
],
[
-2.696816,
0.675865,
0.901924
],
[
0.31421,
3.425788,
-0.827639
],
[
1.500013,
1.115712,
-0.067744
],
[
1.046176,
0.893144,
-2.10362
],
[
-6.927375,
2.391482,
-0.113309
],
[
-0.07338,
2.660497,
0.594356
],
[
-3.658301,
0.974925,
-2.064838
],
[
0.146815,
1.489657,
2.858939
],
[
-3.256497,
-2.040699,
-1.824703
],
[
-3.78674,
-3.097513,
4.679218
],
[
0.656891,
-1.018117,
-0.444458
]
] |
[] | null | null | null | null | null | null | 7.32943
| 2.996004
| null |
CO_1280013985620392471025564
|
12800139856203924710255648831872875717989739500100924488524327934367394863782411397205246450004213999828499707700068724770200775861320459732670757118385180
|
1522301193146648858351818212931493408627112281252645208994805736932536174774153721818691502577996449101155183877982441285973617955974112844674732504461611
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.54239,
3.30362,
8.96599
],
[
1.25325,
7.77707,
0.07277
],
[
4.63162,
4.45186,
2.50864
],
[
5.76213,
6.10049,
-0.22649
],
[
0.74193,
-0.36327,
8.30288
],
[
0.42701,
8.91414,
4.8932
],
[
9.20504,
5.33281,
8.31788
],
[
1.42487,
4.17494,
2.61015
],
[
3.0547,
8.06661,
5.01438
],
[
8.57299,
3.26648,
6.25946
],
[
3.13847,
-0.00017,
0.42664
],
[
7.99892,
1.14347,
0.77821
],
[
0.84288,
1.90693,
0.8795
],
[
7.05021,
7.59877,
8.67026
],
[
0.96562,
7.13248,
2.87168
],
[
5.56026,
3.71765,
5.51813
],
[
0.84983,
2.06969,
4.89714
],
[
3.88515,
1.40709,
5.09784
],
[
4.87196,
6.41255,
7.0538
],
[
5.37807,
1.46484,
2.11547
],
[
3.73113,
6.83042,
5.92134
],
[
-0.19981,
2.44483,
6.07107
],
[
0.28843,
7.94124,
1.61019
],
[
6.90006,
1.03857,
1.93391
],
[
8.27683,
6.7829,
8.13467
],
[
6.17865,
4.07712,
9.34949
],
[
4.87271,
1.10239,
3.77314
],
[
5.17458,
4.23224,
4.01065
],
[
3.66559,
-0.20416,
5.50246
],
[
5.3173,
5.58964,
1.52168
],
[
0.64822,
3.09781,
3.5823
],
[
-0.12692,
7.65662,
4.07227
],
[
0.09093,
8.29195,
9.00333
],
[
7.74014,
2.59492,
0.18864
],
[
3.04768,
4.54514,
2.93346
],
[
1.3749,
3.35088,
1.20608
],
[
0.68564,
5.55362,
2.78619
],
[
9.51925,
1.35917,
1.45635
],
[
2.8212,
8.20508,
0.5153
],
[
2.10771,
1.02312,
1.25444
],
[
8.0028,
9.66438,
-0.82735
],
[
4.18889,
5.61701,
8.54855
],
[
5.74437,
5.26038,
6.28706
],
[
-0.16061,
9.36493,
6.35364
],
[
4.57525,
0.59457,
0.98019
],
[
0.64093,
5.80168,
9.43255
],
[
4.84659,
2.94922,
1.65816
],
[
9.13293,
4.88701,
-0.36557
],
[
4.59079,
2.50145,
6.18398
],
[
1.6887,
8.14441,
5.70342
],
[
0.63041,
0.41614,
4.54476
],
[
9.05697,
4.68138,
6.83786
],
[
2.2611,
9.17042,
8.2526
],
[
2.54452,
2.06497,
5.02746
],
[
0.21314,
0.91852,
9.14874
],
[
7.2804,
3.2256,
5.37136
],
[
2.56751,
7.38775,
3.27798
],
[
5.9401,
7.75028,
7.51565
],
[
6.89328,
7.28348,
-0.1284
],
[
7.84525,
2.62759,
7.58868
]
] |
[
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_1367"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3249670991003590293549599
|
3249670991003590293549599403710068422084434889706762672693102180033071256148788746963497968966348510190283786236320046294993149341482193347492709531155641
| 2025-04-16T18:32:22
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.963502
|
[
[
-0.110716,
-0.709256,
1.993082
],
[
-0.791492,
-2.14925,
-2.526382
],
[
-3.1196,
0.72048,
2.034585
],
[
0.800656,
-0.710017,
-2.885064
],
[
0.85976,
0.089357,
-2.101099
],
[
-0.719607,
-3.950722,
5.839422
],
[
1.519293,
-3.522384,
3.327189
],
[
1.822535,
-0.368606,
1.391985
],
[
-1.956278,
-0.324286,
-2.862798
],
[
1.690521,
-0.622229,
-2.483044
],
[
2.53998,
3.244082,
-1.067356
],
[
-0.875896,
1.844682,
0.896851
],
[
-2.344655,
0.860822,
-0.519062
],
[
-3.226903,
-2.734247,
-3.38763
],
[
-2.812779,
4.550678,
-1.678186
],
[
-1.737379,
-1.579531,
1.91098
],
[
-1.255306,
0.672719,
-4.28791
],
[
1.222487,
1.240274,
0.285655
],
[
0.5028,
0.501282,
1.413041
],
[
3.447285,
1.27545,
-0.199437
],
[
1.63608,
-2.5361,
1.384403
],
[
-4.124251,
3.935732,
4.712537
],
[
-0.338758,
-0.387838,
3.637736
],
[
0.964243,
-0.986085,
-0.729826
],
[
-1.030664,
1.687554,
0.163292
],
[
-1.399243,
1.159258,
-0.303817
],
[
-0.296428,
-0.468275,
-1.670891
],
[
0.665541,
1.447323,
-1.436864
],
[
0.526114,
2.047982,
0.533176
],
[
-2.023493,
-2.287319,
3.108663
],
[
1.949227,
-1.090582,
-1.073577
],
[
1.112627,
-2.651669,
-2.179753
],
[
-0.472688,
-1.502756,
1.3603
],
[
0.5178,
1.715505,
-0.096834
],
[
1.950295,
0.940394,
-1.31619
],
[
-1.394878,
-1.032829,
-0.205736
],
[
-0.003131,
1.465058,
0.288636
],
[
-0.801397,
0.932572,
-0.965957
],
[
0.999972,
-1.05455,
0.414269
],
[
1.960222,
-1.465702,
0.546235
],
[
0.716421,
-0.983987,
0.924679
],
[
1.004378,
0.819793,
0.600158
],
[
-0.214419,
0.615863,
0.632006
],
[
0.724811,
-0.709057,
-0.404449
],
[
-2.36516,
-0.093568,
0.542541
],
[
-1.298711,
1.696066,
-1.084291
],
[
-0.983089,
-2.651619,
-2.194566
],
[
0.469905,
0.477519,
-0.839111
],
[
2.402346,
1.073626,
0.640013
],
[
0.9661,
0.722038,
1.818226
],
[
0.449519,
5.29521,
-3.937131
],
[
-0.955601,
-1.871756,
-0.844209
],
[
1.593237,
-1.776944,
-1.990183
],
[
2.884453,
-0.83551,
-0.079784
],
[
-2.933328,
2.274861,
1.189878
],
[
-0.517449,
-2.527668,
1.263961
],
[
0.135641,
-2.472485,
2.622199
],
[
0.00034,
-0.060924,
0.998327
],
[
2.510512,
1.748794,
-0.039897
],
[
-0.430524,
1.064014,
-1.109325
]
] |
[] | null | null | null | null | null | null | 7.396448
| 2.87059
| null |
CO_6841801192473200093344355
|
6841801192473200093344355365094781101395446399366567071349986443343768400619232182225322546183723204012610092588663206589450455237487630794435249290951522
|
852859089518541877385930474572059885020373775690658122411311194108925684930632853118060866209654081626140710806695707861844761504383866584089650303470127
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.2204,
3.19748,
-0.25558
],
[
0.45925,
7.34237,
1.21971
],
[
4.07827,
3.9392,
2.83843
],
[
4.83119,
5.33789,
0.24731
],
[
0.00474,
9.07914,
9.13092
],
[
-0.1291,
8.66719,
6.03109
],
[
8.58729,
5.05005,
9.17597
],
[
0.90329,
3.59541,
3.7488
],
[
2.72618,
8.04278,
5.76133
],
[
8.04947,
3.13728,
7.09849
],
[
2.27934,
9.12581,
1.23833
],
[
7.24101,
0.62347,
1.72626
],
[
0.28736,
1.36514,
1.99332
],
[
6.60868,
7.65762,
-0.17146
],
[
0.5897,
6.62608,
4.15742
],
[
5.56026,
3.71765,
5.51813
],
[
0.34981,
1.56793,
6.11111
],
[
3.33931,
1.0774,
5.84941
],
[
4.3227,
5.91928,
7.45205
],
[
4.32605,
0.92623,
2.91553
],
[
3.27224,
6.82247,
6.54122
],
[
9.06587,
1.84076,
6.48833
],
[
-0.16487,
7.20442,
2.6339
],
[
6.0501,
0.83892,
2.95186
],
[
7.90934,
6.68884,
-0.3253
],
[
5.86453,
4.03887,
0.01312
],
[
3.42699,
0.87934,
4.25635
],
[
5.18162,
3.97473,
4.02251
],
[
3.71259,
9.27693,
5.7025
],
[
4.15568,
5.09964,
1.6551
],
[
0.11996,
2.81447,
4.98151
],
[
9.41739,
7.23034,
4.98026
],
[
9.80241,
8.39542,
-0.21875
],
[
7.06611,
1.78126,
0.58047
],
[
2.54182,
3.78485,
3.82162
],
[
0.70726,
2.92622,
2.30076
],
[
0.31334,
5.06308,
4.00018
],
[
8.83311,
0.63589,
2.2703
],
[
2.03694,
7.58579,
1.35194
],
[
1.30668,
0.33391,
2.65304
],
[
6.72544,
9.1948,
0.16831
],
[
3.60455,
4.96626,
8.67839
],
[
4.95663,
4.89179,
6.39607
],
[
9.30923,
8.97779,
7.267
],
[
3.933,
9.4741,
1.38304
],
[
0.41035,
5.84258,
0.45978
],
[
4.32277,
2.47937,
2.36582
],
[
8.4041,
4.2334,
0.15481
],
[
4.33129,
2.3593,
6.0002
],
[
1.36375,
8.37604,
6.47363
],
[
9.7747,
-0.01926,
5.28921
],
[
8.82124,
4.58298,
7.65085
],
[
1.96281,
9.649,
-0.26239
],
[
1.85664,
1.52804,
6.5503
],
[
0.35658,
1.32996,
0.34904
],
[
7.19965,
3.85912,
5.7818
],
[
1.96461,
7.71541,
4.1141
],
[
5.49752,
6.91372,
8.10763
],
[
5.39017,
6.8032,
0.62161
],
[
7.194,
2.19495,
8.13572
]
] |
[
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_4184"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3252596111200991861998903
|
3252596111200991861998903095882561917316945730544474253682597193706527953224488543424673746005297347267475780523808007499493419760487117993484264367178440
| 2025-04-16T17:55:33
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.565277
|
[
[
-4.989199,
-0.894758,
5.360876
],
[
0.23233,
-1.058627,
-1.890599
],
[
0.00813,
-0.904287,
-0.258124
],
[
1.396215,
1.412742,
0.316428
],
[
-0.121081,
-0.403872,
2.69798
],
[
-3.237088,
-0.974494,
-1.818721
],
[
4.259816,
-2.489149,
1.904752
],
[
-1.642453,
0.966469,
4.860357
],
[
1.669491,
1.838,
-2.575074
],
[
1.097154,
2.06257,
0.87329
],
[
0.699996,
1.131059,
1.670418
],
[
-2.319032,
2.799347,
-3.457484
],
[
2.144954,
-1.906834,
-1.440084
],
[
0.182255,
-1.069758,
-0.549369
],
[
1.651593,
-3.569393,
-0.206342
],
[
1.396794,
1.768187,
-2.286081
],
[
-3.049338,
2.120312,
-1.884143
],
[
-3.836592,
1.534928,
-3.842472
],
[
0.486525,
1.19384,
-3.557501
],
[
2.641138,
-0.369352,
-0.154115
],
[
1.296055,
0.175584,
1.704129
],
[
-0.565943,
-0.581491,
-0.728597
],
[
-0.301997,
0.801914,
-3.11511
],
[
-2.137821,
1.472854,
-0.648132
],
[
-1.849457,
1.696322,
1.302604
],
[
3.429977,
-3.753966,
-2.223241
],
[
-1.344635,
-0.917716,
4.120187
],
[
1.051268,
-0.890202,
2.657606
],
[
-0.040482,
-6.547609,
1.623092
],
[
-2.057016,
0.900199,
2.510746
],
[
0.258991,
-0.841105,
3.452849
],
[
-0.938627,
1.104368,
1.336452
],
[
0.419477,
2.246686,
-1.667565
],
[
0.302631,
-1.444645,
1.872585
],
[
1.218921,
1.454776,
-0.561792
],
[
-1.852175,
-1.71243,
-5.169431
],
[
0.934994,
-0.021743,
-0.633252
],
[
3.480739,
0.511872,
0.894067
],
[
-3.473629,
0.531799,
0.121513
],
[
-1.113213,
0.762154,
0.782428
],
[
0.173501,
-2.570047,
0.982974
],
[
-1.66256,
1.271347,
-0.557517
],
[
1.740989,
-2.409024,
-1.452733
],
[
-1.681543,
0.432017,
2.449836
],
[
-1.516858,
-2.629226,
-2.618802
],
[
-0.881127,
0.271123,
1.50146
],
[
1.541244,
-0.98478,
0.145967
],
[
2.475801,
4.308712,
-0.025362
],
[
2.465567,
3.450561,
1.715538
],
[
3.443697,
-1.10709,
1.690639
],
[
-1.813566,
1.213215,
-0.889611
],
[
-1.104742,
-1.47911,
-0.829688
],
[
0.797414,
0.920773,
-0.839615
],
[
4.202118,
0.924068,
0.83485
],
[
-0.892623,
-0.020066,
-0.310151
],
[
-3.160256,
-0.382439,
-1.983777
],
[
1.038077,
-0.319568,
3.544292
],
[
-2.001882,
-0.633827,
2.020528
],
[
0.304684,
2.928204,
-1.723274
],
[
1.156203,
-1.330409,
-5.066253
]
] |
[] | null | null | null | null | null | null | 7.377784
| 3.278935
| null |
CO_9047718631871139207887347
|
9047718631871139207887347292289826229642380680025697556212912135495933351949818930235549540380040775307519263448099049760182777470400077063729964796697358
|
4188448828029468816717028203089121299268791748255843251214134043810636051739498314388926166698788405581048832159537776374353895921600897676256482259719157
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.47152,
3.10019,
9.20689
],
[
1.29829,
7.71102,
0.34543
],
[
4.46894,
4.35386,
2.55599
],
[
5.51075,
5.74308,
0.09167
],
[
0.22455,
-0.48511,
8.76668
],
[
0.33877,
8.94669,
5.32837
],
[
9.06345,
5.32491,
8.3209
],
[
1.37392,
4.02695,
2.82536
],
[
2.98973,
8.00473,
5.20375
],
[
8.48657,
3.16657,
6.52238
],
[
2.92432,
0.01342,
0.44385
],
[
7.63928,
0.74927,
0.97047
],
[
0.34033,
1.63404,
1.30905
],
[
6.72036,
7.37569,
8.76182
],
[
0.90115,
7.19308,
3.32292
],
[
5.56026,
3.71765,
5.51813
],
[
0.95927,
1.91576,
5.24941
],
[
4.01724,
1.09664,
4.96778
],
[
4.49994,
6.07941,
7.34702
],
[
4.98941,
1.48472,
1.998
],
[
3.46478,
6.70771,
6.04091
],
[
-0.16279,
2.36314,
6.46398
],
[
0.65157,
7.56724,
1.83163
],
[
6.53982,
0.6178,
2.14748
],
[
8.00996,
6.46197,
8.10496
],
[
6.51184,
4.58722,
-0.07458
],
[
4.16097,
1.06762,
3.24806
],
[
5.15544,
4.56251,
3.98243
],
[
4.04933,
-0.27194,
5.62686
],
[
4.7353,
5.47073,
1.41761
],
[
0.78263,
2.98432,
3.99549
],
[
-0.1689,
7.66239,
4.38821
],
[
0.1591,
8.65072,
-0.42536
],
[
7.60865,
2.25812,
0.09158
],
[
2.93238,
3.82734,
2.82339
],
[
0.59168,
3.14713,
1.82707
],
[
0.7872,
5.50254,
3.29057
],
[
9.06015,
0.72387,
1.60364
],
[
3.09804,
8.16724,
0.31681
],
[
1.78911,
0.69591,
1.44793
],
[
6.89891,
9.0385,
8.97661
],
[
4.1371,
5.44537,
8.7789
],
[
4.75504,
4.67096,
6.59786
],
[
9.5764,
9.10418,
6.33535
],
[
4.22959,
1.04018,
0.68185
],
[
0.65756,
5.85285,
9.18383
],
[
5.03929,
3.07388,
1.77489
],
[
9.18012,
4.42393,
-0.55749
],
[
5.09755,
2.12791,
5.36936
],
[
1.68652,
8.54799,
5.91075
],
[
0.56065,
0.36766,
4.85332
],
[
9.36188,
4.58798,
6.93116
],
[
1.78882,
9.11842,
8.35038
],
[
2.46371,
1.59822,
5.43133
],
[
-0.11791,
0.952,
9.53818
],
[
7.3216,
3.80148,
5.59023
],
[
2.45325,
7.7438,
3.51398
],
[
5.82052,
7.15606,
7.31799
],
[
6.56851,
7.00979,
0.19512
],
[
7.32612,
2.74472,
7.72533
]
] |
[
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_3869"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3252519411602168216518183
|
3252519411602168216518183880064332044835001866563174949859035565005616808697281672830135728733897025562954142438578620729409625909510958569118838233565658
| 2025-04-16T17:08:59
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.399498
|
[
[
2.229915,
-3.853498,
-0.050966
],
[
-0.426903,
0.842539,
-0.678764
],
[
-4.981664,
-0.840323,
-0.760459
],
[
1.907501,
-0.901256,
0.133992
],
[
2.259013,
-2.079511,
-0.732708
],
[
-1.269941,
-0.157453,
0.913824
],
[
0.60886,
0.937364,
1.728775
],
[
2.366694,
1.182064,
-2.016066
],
[
-0.847481,
1.48616,
-0.262349
],
[
1.044233,
-1.523042,
2.149277
],
[
-5.738047,
0.620553,
-1.657502
],
[
2.254998,
-3.647777,
0.677415
],
[
0.408302,
-1.970202,
8.476442
],
[
-0.995078,
-3.396096,
-0.297304
],
[
3.440897,
-2.209021,
-0.527758
],
[
-2.05837,
2.502739,
1.099447
],
[
-2.164966,
-0.069031,
1.259041
],
[
1.146802,
-2.846648,
-5.196425
],
[
1.390286,
1.533263,
-0.514858
],
[
-0.014721,
-3.81822,
0.94674
],
[
1.120678,
-1.025056,
-0.343113
],
[
0.786017,
-0.195078,
-0.919678
],
[
1.424973,
-0.771489,
0.911675
],
[
-2.954572,
-0.790304,
1.57621
],
[
0.434561,
-0.290535,
-0.103355
],
[
-2.751755,
3.137722,
0.781821
],
[
0.577383,
-0.517509,
2.455714
],
[
2.217323,
2.047609,
3.008063
],
[
-0.573091,
-1.520571,
2.895304
],
[
-0.088971,
0.975846,
-1.322786
],
[
-2.101472,
-1.038145,
1.227407
],
[
-2.45812,
-1.16377,
0.045355
],
[
-0.610564,
-2.05708,
0.871035
],
[
-1.345384,
6.133874,
-3.495667
],
[
-0.042415,
2.87987,
-1.020249
],
[
0.181387,
0.644806,
0.962616
],
[
-0.49074,
2.682749,
0.807889
],
[
0.843358,
1.627713,
-0.854449
],
[
-1.241322,
1.121864,
1.901547
],
[
-0.536544,
0.415169,
0.907407
],
[
-2.060897,
1.023327,
0.956101
],
[
-0.768663,
-1.53258,
0.419667
],
[
-0.44041,
-1.371235,
-0.907241
],
[
1.445931,
1.748465,
-1.537092
],
[
3.224213,
0.287108,
-0.502901
],
[
0.789604,
0.653475,
-0.96357
],
[
2.408787,
0.431721,
-3.655469
],
[
-0.841933,
-0.858679,
0.326182
],
[
0.795139,
-0.101059,
2.179085
],
[
1.456159,
1.188007,
-1.805319
],
[
0.018557,
1.664957,
1.042252
],
[
-1.083645,
-0.418738,
-1.588602
],
[
-0.563301,
-0.350178,
-0.654254
],
[
-0.541114,
0.418152,
1.685758
],
[
-2.011009,
0.196967,
-7.14374
],
[
3.081476,
-0.817545,
0.742567
],
[
-0.642038,
-0.443055,
-0.338573
],
[
0.332698,
2.084979,
-1.206011
],
[
1.806412,
-0.127217,
0.807839
],
[
0.658655,
2.229048,
-2.814113
]
] |
[] | null | null | null | null | null | null | 8.711973
| 2.913712
| null |
CO_9122031314144150228674579
|
9122031314144150228674579841232325739234374207828334402589444943279041797970447624359308989129769934184231787044145136841758334495223239632493316724008370
|
13029943564440045282521716419867625214083589671404187391268934992714420773093815360331910617890292217917146697435879472710871276824598050410505922325692276
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.51379,
3.68924,
-0.26944
],
[
1.33002,
7.66636,
0.4386
],
[
4.40441,
4.16074,
2.80486
],
[
5.07729,
5.78973,
0.27289
],
[
0.58739,
-0.32966,
8.87867
],
[
0.1969,
8.7268,
5.68001
],
[
8.93365,
5.19995,
8.89443
],
[
1.27393,
3.77536,
3.03501
],
[
2.87463,
7.95136,
5.44332
],
[
8.24218,
3.21013,
6.76615
],
[
3.39855,
9.60556,
0.08529
],
[
8.07427,
0.93546,
1.31921
],
[
0.9714,
1.68693,
1.0792
],
[
7.06455,
7.98773,
-0.59524
],
[
0.72595,
7.04566,
3.34085
],
[
5.56026,
3.71765,
5.51813
],
[
0.62667,
1.82678,
5.27584
],
[
3.65713,
1.29015,
5.25938
],
[
4.48332,
6.03597,
7.49487
],
[
5.32985,
1.37159,
2.47511
],
[
3.63119,
7.06801,
6.55178
],
[
9.43862,
2.27345,
6.06208
],
[
0.51476,
7.84872,
1.91185
],
[
7.02994,
1.04756,
2.55345
],
[
7.97047,
6.49193,
8.94999
],
[
6.06506,
4.2746,
-0.14339
],
[
4.12444,
1.10039,
3.55376
],
[
5.14617,
4.38586,
4.11573
],
[
3.58052,
9.41834,
4.85992
],
[
4.39798,
5.33676,
1.71707
],
[
0.51803,
2.83714,
4.03521
],
[
-0.1264,
7.59623,
4.56424
],
[
0.68393,
8.88281,
-0.46125
],
[
7.73566,
2.23029,
0.62645
],
[
2.8917,
3.47628,
3.34949
],
[
1.02132,
3.23503,
1.48899
],
[
0.77796,
5.31862,
3.05152
],
[
9.67479,
0.78975,
1.67215
],
[
2.99877,
7.92941,
0.12996
],
[
2.31355,
0.78921,
1.41874
],
[
7.86797,
9.33607,
-0.24844
],
[
3.78615,
5.5059,
8.85189
],
[
5.16396,
4.83366,
6.68324
],
[
9.37236,
8.8498,
6.80539
],
[
4.75763,
0.29341,
1.33105
],
[
0.77987,
6.18386,
0.00496
],
[
5.01758,
2.86236,
2.25408
],
[
8.70612,
4.73873,
0.09189
],
[
4.79413,
2.32791,
5.61463
],
[
1.48797,
8.09489,
6.4559
],
[
0.34609,
0.18115,
5.11957
],
[
9.14338,
4.43624,
7.49258
],
[
2.46235,
-0.2258,
9.01579
],
[
2.22426,
1.90042,
5.52426
],
[
0.2064,
1.08369,
9.55848
],
[
7.11928,
3.62915,
5.62987
],
[
2.32415,
7.31858,
4.02669
],
[
5.74686,
6.89522,
8.06234
],
[
5.88544,
7.22429,
0.48745
],
[
7.48108,
2.39238,
8.17471
]
] |
[
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_629"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3251022262695345303299630
|
3251022262695345303299630928772426883137813448098957465216061341860189604478525077290525768480898118083008560422544815205259901495153098658344722722129385
| 2025-04-16T17:11:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.38457
|
[
[
-1.426496,
2.312373,
-2.464446
],
[
-0.033367,
1.323105,
0.953417
],
[
0.04477,
4.077842,
0.687969
],
[
4.610794,
-1.993339,
2.109615
],
[
0.913123,
-0.83439,
1.90894
],
[
1.707141,
-3.857134,
-2.602026
],
[
-0.867173,
0.278146,
0.404675
],
[
-2.351906,
3.950479,
8.275235
],
[
-2.953804,
2.527701,
0.175906
],
[
-2.575308,
4.84582,
1.314898
],
[
1.345943,
0.025586,
1.433137
],
[
0.345071,
-3.912378,
1.507098
],
[
2.381312,
-1.489791,
-1.556122
],
[
-0.241377,
1.890068,
0.222975
],
[
0.493139,
-4.004,
-0.407045
],
[
2.441976,
-0.558247,
3.415345
],
[
2.616135,
1.899044,
-3.851635
],
[
1.553645,
1.286582,
3.038625
],
[
-0.071189,
1.196056,
-2.275965
],
[
0.013133,
0.811716,
0.472548
],
[
-0.333703,
-1.662184,
1.390405
],
[
2.202868,
-2.10273,
-1.196978
],
[
-0.876369,
0.605498,
-4.342908
],
[
0.259648,
-0.377334,
-0.560468
],
[
1.395048,
-1.797818,
-0.994261
],
[
2.834159,
-1.092284,
0.439497
],
[
-0.889573,
-0.514149,
-3.168722
],
[
-1.718207,
1.679483,
-2.728216
],
[
-1.710652,
-1.014351,
0.018061
],
[
-1.367915,
-1.066546,
1.236405
],
[
-0.304597,
-2.063233,
0.178867
],
[
-1.125768,
2.228445,
4.720408
],
[
-1.503457,
-1.424163,
-0.167968
],
[
-0.477228,
4.182393,
-2.2569
],
[
3.400075,
0.5571,
0.761982
],
[
-2.547176,
-2.826989,
-4.812565
],
[
1.702786,
1.571781,
-1.003453
],
[
-1.28872,
0.069994,
0.878001
],
[
3.651695,
2.928806,
-0.037961
],
[
-2.144732,
1.9842,
0.815777
],
[
-1.252254,
-0.865704,
-0.004579
],
[
-2.247423,
1.277734,
-1.980165
],
[
0.843466,
0.82345,
-0.883201
],
[
-3.659323,
0.82725,
1.835714
],
[
1.0152,
-0.179763,
0.948537
],
[
-2.089406,
-0.76252,
-0.391847
],
[
0.727207,
-4.189497,
-2.414754
],
[
-0.664017,
-1.083262,
0.595837
],
[
-1.069367,
-2.050867,
-0.698575
],
[
3.731694,
-2.71078,
-2.468735
],
[
-1.253396,
3.016915,
-1.063056
],
[
-1.715243,
-0.950746,
0.746078
],
[
0.301179,
0.767825,
-0.103908
],
[
-0.584355,
-0.541649,
0.01215
],
[
-0.330431,
-0.775825,
-0.308675
],
[
-0.549641,
-2.510449,
2.671799
],
[
0.932274,
0.238174,
0.825681
],
[
1.675745,
-0.004942,
0.93479
],
[
-0.488806,
-0.409625,
0.388583
],
[
-0.416488,
0.441838,
-0.575088
]
] |
[] | null | null | null | null | null | null | 9.466639
| 3.02513
| null |
CO_6023512630371811295199266
|
6023512630371811295199266872718339117601380205473930521497174613058781326481937406459559028207971044972487497635948885725636900299914693259767012879646541
|
12753616842714355906006131423845229156556706565937699749815040766963750580210722900956091761722508712480976235297758755635524180334884384306894347337143115
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.27966,
3.38486,
-0.36997
],
[
0.79654,
7.52978,
0.62134
],
[
4.27222,
4.01239,
2.80816
],
[
4.90288,
5.67658,
0.24616
],
[
0.29409,
-0.26259,
9.03976
],
[
0.19995,
8.82753,
5.69498
],
[
8.93892,
5.00847,
8.79915
],
[
1.18788,
3.80054,
3.1755
],
[
3.13622,
7.97715,
5.55548
],
[
8.28181,
3.05618,
6.67704
],
[
2.59621,
9.43605,
0.18854
],
[
7.63875,
0.82023,
1.29125
],
[
0.52749,
1.68505,
1.47917
],
[
6.96917,
7.66799,
-0.5912
],
[
0.87352,
6.9592,
3.69606
],
[
5.56026,
3.71765,
5.51813
],
[
0.68954,
1.80715,
5.77507
],
[
3.81518,
1.10528,
5.38692
],
[
4.54205,
5.90011,
7.54482
],
[
4.93092,
1.05694,
2.39241
],
[
3.93225,
6.81709,
6.25656
],
[
9.52742,
2.13267,
6.46949
],
[
0.65039,
7.57977,
2.27585
],
[
6.54201,
0.72481,
2.52259
],
[
8.0088,
6.41939,
9.06899
],
[
5.73214,
4.25876,
-0.29056
],
[
4.4039,
0.86216,
3.94242
],
[
5.17238,
4.34063,
4.16563
],
[
4.1032,
9.37012,
5.48031
],
[
4.45676,
5.31344,
1.73976
],
[
0.63036,
3.01415,
4.5616
],
[
9.71215,
7.57188,
4.12668
],
[
0.30864,
8.95693,
-0.17892
],
[
7.11051,
1.91655,
0.34538
],
[
2.73321,
3.8291,
3.19438
],
[
0.95624,
3.21679,
1.81954
],
[
0.47249,
5.25973,
3.62235
],
[
9.18762,
1.08686,
1.77691
],
[
2.35747,
7.76755,
0.40581
],
[
1.86629,
0.64144,
1.78087
],
[
7.55154,
9.18584,
-0.10874
],
[
3.7035,
5.40911,
8.86591
],
[
5.0164,
4.50476,
6.89152
],
[
9.59039,
9.10771,
6.71705
],
[
4.18232,
0.25719,
1.1323
],
[
0.77731,
6.07876,
-0.09739
],
[
4.95412,
2.74167,
2.30446
],
[
8.53206,
4.49535,
-0.1203
],
[
4.96358,
2.28205,
5.92226
],
[
1.64743,
8.58067,
6.38465
],
[
0.51006,
0.25823,
5.25194
],
[
9.19019,
4.48842,
7.26242
],
[
1.93974,
-0.43584,
9.12045
],
[
2.40159,
1.79338,
5.94943
],
[
-0.05498,
1.19652,
9.7355
],
[
7.32987,
3.81868,
5.39897
],
[
2.39293,
7.34605,
4.16866
],
[
5.57553,
7.0888,
7.98585
],
[
6.03753,
6.89653,
0.49549
],
[
7.39778,
2.42677,
7.95564
]
] |
[
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_9356"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3254971407211779428864571
|
3254971407211779428864571867653406461576726759567997237154439085761446264422685927840178340401089481440565992624592892044999326736168773934603321677077644
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.014916
|
[
[
0.385679,
-2.937539,
-3.919762
],
[
0.192109,
-0.389582,
-1.618031
],
[
0.259983,
1.300881,
2.100838
],
[
-1.11802,
1.436074,
-0.054108
],
[
1.581616,
-0.825816,
1.540822
],
[
2.308696,
-0.551258,
-3.36321
],
[
0.252741,
-1.047258,
-3.485928
],
[
2.693167,
-0.353892,
1.00612
],
[
7.027769,
-3.131669,
-3.781605
],
[
1.813373,
-2.381632,
-0.146261
],
[
2.359816,
-1.351426,
0.03571
],
[
3.607533,
1.187882,
-3.891584
],
[
-1.766926,
0.457274,
1.600631
],
[
-1.346204,
-0.185605,
3.420524
],
[
0.089247,
1.479387,
-1.017328
],
[
-2.827886,
-1.827606,
1.429373
],
[
1.51263,
1.249663,
0.23362
],
[
-0.629409,
3.096543,
2.608282
],
[
-1.916362,
5.033973,
-0.904102
],
[
-1.853493,
0.000561,
-4.482832
],
[
0.355073,
0.173408,
-1.407497
],
[
-0.305334,
-0.471479,
-2.810472
],
[
-0.414471,
-0.22781,
1.096852
],
[
-1.726698,
-0.106901,
3.836612
],
[
-0.181037,
0.241439,
-0.209494
],
[
-3.851413,
3.247311,
0.916818
],
[
-0.992361,
-0.151251,
-0.994611
],
[
-1.190927,
-0.733454,
-1.862781
],
[
-0.653397,
-5.1363,
3.057054
],
[
0.826024,
0.527131,
-0.577963
],
[
-3.53311,
-0.626968,
0.75926
],
[
-1.059396,
1.282744,
1.840056
],
[
0.400199,
2.656472,
-2.584237
],
[
-0.491091,
-1.707133,
2.43627
],
[
1.626584,
-0.40302,
-0.457379
],
[
-0.404473,
0.313787,
-1.018782
],
[
-2.228552,
1.452002,
0.824267
],
[
0.457247,
-0.911161,
0.287417
],
[
-0.479807,
-0.355095,
-0.066464
],
[
-0.543425,
0.360037,
0.01656
],
[
0.730758,
1.131043,
-0.372342
],
[
0.39772,
-1.117998,
1.797347
],
[
0.090645,
0.480956,
0.574581
],
[
-0.78401,
-1.675885,
1.794562
],
[
-0.532473,
-0.222289,
0.171618
],
[
3.437201,
1.413861,
1.633935
],
[
0.660755,
-0.306197,
-0.246159
],
[
1.399099,
-0.774154,
2.796056
],
[
1.259073,
1.236872,
-1.107542
],
[
-6.135463,
2.893232,
3.675203
],
[
-0.623121,
-2.083234,
0.45853
],
[
-0.539752,
1.463552,
0.590967
],
[
0.632714,
0.711612,
-0.295775
],
[
-0.167054,
-1.060009,
1.887954
],
[
-0.618865,
0.474317,
-0.184221
],
[
1.110991,
1.473833,
0.611557
],
[
1.271544,
0.739482,
0.931007
],
[
-0.485722,
-1.841311,
-3.671417
],
[
0.761664,
-3.005478,
-1.827963
],
[
-0.084792,
0.38389,
0.420896
]
] |
[] | null | null | null | null | null | null | 8.573064
| 2.729287
| null |
CO_1106828707943973038167040
|
1106828707943973038167040681581240202809122589485388186115258771477003429889069798555010640022653684452138449223498679814348299640846713649514731943426157
|
8276415971389288489592579664913265035880514198665268076214001328422266888958939242731728368477587829840685241711283365112817741324548260598066346443912267
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.02316,
3.20998,
-0.05116
],
[
0.13664,
7.48313,
1.53919
],
[
3.80239,
3.87534,
2.81425
],
[
4.76895,
5.30127,
0.30364
],
[
9.16317,
8.98477,
8.90178
],
[
9.60641,
8.89887,
6.036
],
[
8.47182,
5.57532,
-0.26638
],
[
0.68722,
3.83214,
3.60453
],
[
2.41952,
8.17065,
6.14019
],
[
7.92267,
3.28919,
7.2513
],
[
1.8542,
9.54997,
0.99561
],
[
6.86578,
0.65306,
1.70638
],
[
9.75728,
1.52671,
1.62027
],
[
6.15085,
7.66225,
-0.15713
],
[
0.34069,
6.85928,
4.42051
],
[
5.56026,
3.71765,
5.51813
],
[
0.43983,
2.06549,
6.25729
],
[
3.45672,
1.20508,
5.77333
],
[
4.36636,
5.83872,
7.59119
],
[
4.37132,
0.91631,
2.9775
],
[
3.12704,
6.8648,
6.96428
],
[
9.58355,
2.72465,
7.17455
],
[
9.65586,
7.36022,
2.66582
],
[
5.88494,
0.48582,
2.85494
],
[
7.31394,
6.60359,
-0.24262
],
[
5.70943,
4.01049,
-0.21551
],
[
3.59576,
0.74582,
4.28155
],
[
4.99176,
4.33297,
4.12491
],
[
3.51052,
-0.25517,
6.31108
],
[
3.79486,
4.77114,
1.48687
],
[
0.84159,
2.906,
4.88382
],
[
9.32803,
7.48198,
5.12203
],
[
9.13022,
8.38624,
0.30072
],
[
6.6829,
1.7491,
0.4379
],
[
2.25251,
3.95299,
3.2088
],
[
-0.11326,
3.14945,
2.42852
],
[
0.53841,
5.29975,
4.14083
],
[
8.30061,
1.15673,
2.31945
],
[
1.68903,
8.00628,
1.5503
],
[
1.07355,
0.79297,
2.47692
],
[
6.67325,
8.9968,
0.47473
],
[
3.59451,
5.05889,
8.74756
],
[
5.27382,
4.94789,
6.59159
],
[
8.72207,
9.22939,
7.31785
],
[
3.51572,
0.16394,
1.72152
],
[
9.80093,
5.98089,
0.39557
],
[
4.31721,
2.43584,
2.43914
],
[
8.02554,
4.26819,
0.47596
],
[
4.5824,
2.35926,
6.08706
],
[
1.18413,
8.63905,
6.79686
],
[
9.73252,
0.55294,
5.65596
],
[
8.29216,
4.64937,
8.01954
],
[
1.17613,
9.37359,
-0.50356
],
[
2.09374,
1.88752,
6.3526
],
[
9.50496,
1.29207,
0.04482
],
[
7.0725,
3.13338,
5.77631
],
[
1.81243,
7.46271,
4.69059
],
[
5.04294,
7.285,
8.39991
],
[
5.07673,
6.96856,
0.95312
],
[
7.1209,
2.31051,
8.27307
]
] |
[
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_2919"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3255525557486000743262924
|
3255525557486000743262924299610769181806969304948457562601535280384488035846676734331317848131685157642257729768894441728299342070983035787164881565359591
| 2025-04-16T17:50:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.995538
|
[
[
0.987916,
1.933757,
1.384007
],
[
1.616653,
2.14845,
0.840488
],
[
4.548325,
-0.504527,
-2.050125
],
[
2.040747,
-1.122499,
3.107293
],
[
0.834848,
3.101031,
3.803342
],
[
-2.058572,
0.990988,
-4.269458
],
[
-1.087791,
0.717846,
-2.301321
],
[
-2.860707,
-1.52816,
0.643494
],
[
1.801782,
-2.607492,
-1.095553
],
[
-2.436763,
0.5464,
-1.556496
],
[
0.730028,
-2.615641,
0.364519
],
[
-1.127729,
-0.606625,
2.954027
],
[
-0.995362,
3.217059,
-1.43007
],
[
0.047418,
2.846034,
-1.214718
],
[
0.543964,
-1.336468,
3.855031
],
[
2.543828,
-1.359305,
-1.652438
],
[
2.333399,
3.819465,
0.998841
],
[
-0.619155,
2.5681,
-1.644077
],
[
-2.087761,
-0.320955,
-1.629433
],
[
4.748567,
-1.395071,
-4.258021
],
[
-1.076971,
-0.153382,
-0.317625
],
[
1.982353,
-1.059891,
-1.285304
],
[
-0.330324,
0.26239,
-2.874037
],
[
-2.350424,
0.510578,
-0.845815
],
[
3.439738,
-0.725828,
-0.153535
],
[
1.489127,
-1.81965,
-0.42023
],
[
-1.567116,
0.137138,
3.466347
],
[
-1.496326,
-0.503185,
0.304555
],
[
0.627397,
-1.08017,
1.233041
],
[
-0.057658,
-1.064844,
-1.347935
],
[
0.581425,
0.854118,
0.479929
],
[
0.797824,
0.93778,
2.637939
],
[
-1.662255,
0.850576,
-1.653408
],
[
-2.117568,
2.093438,
-2.623345
],
[
-1.243671,
0.975701,
0.722846
],
[
2.149964,
-0.993374,
0.041013
],
[
0.70074,
0.645097,
-0.606902
],
[
1.44029,
-1.119274,
1.498234
],
[
0.293699,
-0.812009,
-0.535068
],
[
-1.289375,
1.339239,
2.227178
],
[
-1.104986,
-2.590576,
-0.987331
],
[
-2.004218,
1.169787,
-2.742308
],
[
-0.822377,
-0.800449,
0.33361
],
[
-1.593174,
-2.394477,
-1.452128
],
[
0.894483,
2.2845,
0.878028
],
[
-0.366772,
-0.832324,
-0.691097
],
[
0.842232,
1.184494,
-0.008599
],
[
-1.584038,
-1.440403,
-0.470793
],
[
-0.648906,
0.238141,
0.221562
],
[
-0.783934,
-0.47195,
1.391625
],
[
-1.044127,
-4.477656,
-0.352961
],
[
0.193947,
0.154729,
2.282382
],
[
0.063731,
-1.432405,
-1.196426
],
[
-0.107711,
0.888516,
-1.53745
],
[
1.998597,
-2.165577,
2.017257
],
[
-0.249166,
1.326116,
0.749061
],
[
-0.356916,
-0.297251,
0.864877
],
[
0.774624,
1.916709,
-0.169064
],
[
-2.103804,
-0.696845,
3.754639
],
[
-1.811677,
0.633969,
2.334174
]
] |
[] | null | null | null | null | null | null | 6.528848
| 2.771481
| null |
CO_4800230560855001367565191
|
4800230560855001367565191305755708891639838583538986727192901679403812497154095922423598150492412567153563222083134324053186579913234858081710294273524724
|
2308233930908231648984011715671447002336602631658133135729423861804320197357355089183259489175937881695195828833207332112689665190076402647592382502562536
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.02486,
2.7364,
9.209
],
[
0.6738,
7.52607,
0.79166
],
[
3.89743,
4.18623,
2.85224
],
[
5.02028,
5.49126,
0.14189
],
[
-0.13967,
-0.44713,
9.2947
],
[
0.12606,
8.83236,
6.00448
],
[
8.82799,
5.04124,
8.94584
],
[
0.88805,
3.91926,
3.3352
],
[
2.92432,
8.064,
5.55235
],
[
8.40234,
3.28253,
6.67141
],
[
2.42975,
0.09673,
0.90781
],
[
7.31533,
0.87668,
1.33311
],
[
0.03197,
1.69707,
1.59523
],
[
6.92704,
7.71166,
-0.44846
],
[
0.66114,
6.97526,
3.70364
],
[
5.56026,
3.71765,
5.51813
],
[
0.64708,
1.81572,
5.67523
],
[
3.7315,
1.01177,
5.55022
],
[
4.76536,
6.08503,
7.45832
],
[
4.38875,
1.22743,
2.54315
],
[
3.76798,
6.96575,
6.46227
],
[
-0.11798,
2.94795,
6.68363
],
[
0.09587,
7.33393,
2.30385
],
[
6.19149,
0.97287,
2.55015
],
[
8.16437,
6.7983,
-0.65953
],
[
5.98922,
4.23886,
-0.36056
],
[
3.80579,
0.75849,
3.87392
],
[
5.15116,
4.26648,
3.9772
],
[
3.98848,
9.26919,
5.33345
],
[
4.26286,
5.34491,
1.68208
],
[
0.63141,
2.47041,
4.19337
],
[
9.6562,
7.74291,
4.3332
],
[
-0.03567,
8.76153,
0.03482
],
[
7.41375,
2.15924,
0.45075
],
[
2.46875,
4.1457,
3.43987
],
[
-0.00441,
3.39301,
2.03014
],
[
0.30219,
5.32889,
3.96687
],
[
8.7743,
1.01902,
2.00704
],
[
2.10393,
8.31977,
0.96061
],
[
1.53471,
1.10377,
1.75095
],
[
7.27014,
9.2738,
-0.00444
],
[
3.9494,
5.28655,
8.68792
],
[
5.54748,
5.01452,
6.49853
],
[
9.30188,
8.92555,
6.98071
],
[
3.99092,
0.13373,
1.27503
],
[
0.68433,
6.16511,
-0.05155
],
[
3.91184,
2.68961,
2.08908
],
[
8.69692,
4.31739,
-0.1909
],
[
4.79417,
2.25738,
5.85223
],
[
1.68443,
8.71556,
6.27769
],
[
-0.22323,
0.60437,
5.9937
],
[
8.65017,
4.80954,
7.24636
],
[
1.49869,
-0.06179,
9.35168
],
[
2.24041,
1.41305,
6.19465
],
[
9.21158,
0.97747,
9.41458
],
[
7.20659,
3.22185,
5.44053
],
[
2.25501,
7.43742,
4.09267
],
[
5.8046,
7.11816,
8.01131
],
[
6.00867,
6.75955,
0.34248
],
[
7.64635,
2.24137,
7.70306
]
] |
[
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_574"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3258077673840286932855534
|
3258077673840286932855534587483267797909943383510102489983704134977555852298104573075881300240289493633589899010695980251101863949698230681115110759620997
| 2025-04-16T20:05:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.962233
|
[
[
3.235963,
-1.219631,
-0.894113
],
[
1.085351,
3.869991,
2.696776
],
[
-0.854913,
2.075297,
0.716088
],
[
1.769142,
0.336581,
0.397462
],
[
-1.900649,
2.888673,
-1.499264
],
[
-1.834267,
-0.197415,
1.39025
],
[
0.139238,
1.808008,
0.49507
],
[
0.837246,
3.331386,
-1.928047
],
[
0.49527,
-4.794998,
0.993945
],
[
-7.185817,
3.40394,
-0.223427
],
[
3.055385,
-2.245035,
2.523819
],
[
-3.636288,
-1.033672,
-5.046643
],
[
1.245458,
1.01588,
1.030857
],
[
0.586468,
-2.303031,
0.958281
],
[
2.876513,
1.716242,
-1.565796
],
[
4.897092,
-0.54809,
-1.5142
],
[
-0.723559,
1.877149,
0.901702
],
[
3.56819,
-0.348193,
1.485392
],
[
0.131093,
0.343718,
-0.382146
],
[
-0.829599,
1.844073,
-2.898568
],
[
-2.551828,
3.223468,
-1.231797
],
[
4.112333,
-2.014345,
-2.324057
],
[
0.607688,
-0.578053,
-0.480448
],
[
0.039923,
-0.616684,
3.282869
],
[
-2.405339,
2.291965,
0.155931
],
[
-2.091623,
0.186629,
1.244672
],
[
-0.961026,
-0.937762,
2.308309
],
[
-1.125493,
0.436828,
-3.689896
],
[
2.529371,
3.488002,
-2.703124
],
[
0.478231,
0.799921,
-0.045407
],
[
-1.261906,
-2.638616,
3.88542
],
[
0.864944,
-1.836343,
0.070371
],
[
0.6977,
-2.155177,
0.165109
],
[
0.672895,
-0.373216,
0.768328
],
[
3.502451,
0.950033,
0.182594
],
[
-0.855207,
-1.600025,
0.477156
],
[
-1.58123,
-3.649994,
0.46405
],
[
2.703877,
1.302127,
2.895752
],
[
-2.937996,
1.65755,
-0.385259
],
[
-0.210672,
1.354638,
-1.295147
],
[
-0.832754,
0.65152,
0.057183
],
[
-2.221911,
-0.050571,
-1.040423
],
[
-0.63162,
-0.85706,
2.414407
],
[
2.004078,
0.11251,
2.650238
],
[
-2.55362,
-1.813047,
-2.221571
],
[
1.501332,
-2.515458,
-1.084675
],
[
1.296086,
-3.027981,
0.872745
],
[
-2.006075,
-3.369792,
2.616644
],
[
-1.85124,
-3.033684,
1.362615
],
[
-2.196464,
-1.596502,
-0.650383
],
[
0.579386,
2.38915,
-0.427426
],
[
0.011015,
-2.364583,
-1.75991
],
[
-0.841676,
-0.213496,
-0.369341
],
[
-2.975563,
0.413836,
-2.111955
],
[
1.203502,
-1.964678,
-3.756016
],
[
-0.116873,
-0.746337,
1.785819
],
[
0.267023,
2.254543,
1.593401
],
[
0.957057,
2.344638,
0.474957
],
[
0.061958,
1.11484,
-0.618938
],
[
1.176317,
1.1675,
-1.159157
]
] |
[] | null | null | null | null | null | null | 7.954413
| 3.153781
| null |
CO_1169840143858769984623511
|
11698401438587699846235119623326492249207528129439082024354574444676922404524073132572924485331962157855226092590524911600270494879716791873484462985279172
|
465151127432183539903830392240369693087077477407897545766638830154657983016693960498205516412197412292351437460998721371689628095994140406140076661434149
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.1104,
2.82982,
9.2737
],
[
1.21503,
7.51429,
0.48132
],
[
4.24104,
3.96811,
2.75635
],
[
5.26058,
5.45999,
0.2765
],
[
0.39283,
-0.46206,
8.96356
],
[
0.38689,
8.70345,
5.61411
],
[
9.21284,
4.98294,
8.74464
],
[
1.11977,
3.72007,
2.99933
],
[
2.99753,
7.98496,
5.52234
],
[
8.62632,
3.07292,
6.75417
],
[
2.87303,
0.04821,
0.75143
],
[
7.78801,
0.76987,
1.32411
],
[
0.48726,
1.48476,
1.37663
],
[
7.2614,
7.50374,
-0.47128
],
[
0.62184,
6.88712,
3.56178
],
[
5.56026,
3.71765,
5.51813
],
[
0.7702,
1.65167,
5.30947
],
[
3.61245,
1.19212,
5.13252
],
[
4.78249,
5.97968,
7.50126
],
[
5.0739,
1.28598,
2.41724
],
[
4.0141,
6.96041,
6.48017
],
[
9.53935,
2.06305,
6.04085
],
[
0.57471,
7.67536,
2.07867
],
[
6.62338,
0.94609,
2.35599
],
[
8.75679,
6.74964,
-0.59086
],
[
5.89238,
3.81961,
9.34236
],
[
3.96385,
1.05581,
3.53178
],
[
5.12433,
4.34026,
4.09845
],
[
3.61119,
9.39679,
5.29203
],
[
4.22632,
5.08282,
1.50061
],
[
0.51157,
2.62646,
3.94253
],
[
9.6016,
7.55564,
4.26164
],
[
0.41316,
8.74967,
-0.39295
],
[
7.41862,
2.0841,
0.33436
],
[
2.67499,
3.51658,
3.19806
],
[
0.75757,
3.16586,
1.51592
],
[
0.879,
5.39333,
3.07202
],
[
9.26684,
0.50372,
1.60751
],
[
2.88799,
8.05726,
0.4354
],
[
1.79686,
0.57316,
1.92001
],
[
7.45289,
9.04516,
-0.04326
],
[
4.12559,
5.54259,
8.92095
],
[
5.07451,
4.91739,
6.3593
],
[
9.41399,
9.07557,
6.49951
],
[
4.45375,
0.51201,
1.16815
],
[
0.99336,
6.12105,
-0.16422
],
[
4.90474,
2.86759,
1.84465
],
[
8.56548,
3.72346,
9.34411
],
[
4.87698,
2.29081,
5.44242
],
[
1.79832,
8.5595,
6.47742
],
[
0.5467,
0.06364,
4.9974
],
[
9.26713,
4.65196,
7.17302
],
[
2.03492,
-0.02628,
9.18161
],
[
2.36611,
1.79517,
6.00444
],
[
-0.33634,
0.9314,
9.76642
],
[
7.3073,
3.6113,
5.49619
],
[
2.21957,
7.01875,
4.28597
],
[
6.24578,
6.41719,
8.00124
],
[
6.41734,
6.56907,
0.72442
],
[
7.47238,
2.2217,
7.77052
]
] |
[
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_4302"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3259760975098581813470563
|
3259760975098581813470563744925099197838090242695708116190316465159428701032584806303020656479834978836041184183016842603447957840901814403219298266445106
| 2025-04-16T22:03:29
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.587186
|
[
[
-5.154682,
-0.565273,
-5.136081
],
[
-2.363693,
0.031882,
0.062777
],
[
-1.01427,
2.526973,
-3.572182
],
[
0.368482,
-3.520308,
1.077225
],
[
-0.176619,
2.741458,
-1.489009
],
[
0.735618,
-0.634033,
-1.380397
],
[
0.2225,
4.147187,
-2.030657
],
[
-1.55935,
-3.47775,
1.910963
],
[
2.471423,
-5.969533,
-0.296316
],
[
-0.871399,
-1.085162,
0.215915
],
[
-1.026469,
0.995296,
-0.50138
],
[
-1.336652,
-1.961897,
1.668822
],
[
1.882071,
-3.998465,
-2.174938
],
[
1.072909,
2.312332,
-5.125807
],
[
1.811494,
-1.623669,
4.879207
],
[
0.269757,
1.678134,
-0.405705
],
[
-1.732543,
-0.368345,
-2.811358
],
[
1.166271,
-2.232223,
0.227877
],
[
2.504683,
3.165085,
-3.45441
],
[
0.880587,
0.588209,
-0.249423
],
[
0.20043,
0.135175,
0.540253
],
[
-0.981638,
0.590233,
0.31208
],
[
-0.306107,
2.068834,
-4.103721
],
[
3.166212,
-0.606519,
-0.310094
],
[
0.610192,
-1.77848,
1.307068
],
[
-1.706378,
2.12818,
1.915369
],
[
-0.887082,
1.095843,
1.116197
],
[
2.456296,
0.345637,
4.621149
],
[
0.236149,
2.147367,
-0.7519
],
[
0.42417,
-0.543396,
0.525604
],
[
1.765706,
0.127288,
0.796319
],
[
0.858751,
2.12033,
1.084726
],
[
1.240213,
-1.597469,
0.581089
],
[
0.868633,
1.454014,
-0.052427
],
[
-0.092073,
0.177607,
1.154294
],
[
0.110667,
2.608093,
-0.737393
],
[
-0.191098,
0.907663,
0.897634
],
[
-3.862749,
-0.900617,
0.494466
],
[
0.654523,
-0.886469,
-0.345845
],
[
-1.40214,
0.942428,
1.374698
],
[
1.406763,
1.175805,
1.506268
],
[
-0.977994,
0.454239,
0.298232
],
[
-2.458078,
-0.025718,
-0.342314
],
[
1.232026,
-0.361062,
0.955153
],
[
2.557077,
0.90472,
0.833043
],
[
-1.316614,
-0.694803,
-1.334705
],
[
-0.21027,
-3.755142,
-1.30893
],
[
3.489334,
0.015093,
2.01538
],
[
-2.358792,
-1.619005,
-0.626264
],
[
-0.707637,
1.221004,
-0.369666
],
[
0.540152,
-1.026527,
-0.992218
],
[
0.884654,
-1.734329,
2.060765
],
[
-1.19103,
-1.379525,
-0.445937
],
[
0.070225,
1.328494,
-0.152344
],
[
0.40768,
1.664481,
0.645243
],
[
2.322517,
0.095805,
1.490091
],
[
-2.854554,
1.047685,
-0.530296
],
[
-2.403835,
-0.113294,
2.962828
],
[
-1.407466,
-1.728196,
0.882269
],
[
1.664906,
1.235075,
0.63686
]
] |
[] | null | null | null | null | null | null | 7.298603
| 2.810295
| null |
CO_3217531704396901189750996
|
3217531704396901189750996452367539869720012243666096786395575223893167577576230841503069599380781920857858660314220108355968550956435750734475907145776606
|
4389516381192056004525136547139384049649525061679767944108816052216538073034015253142131140079539323293695313125514070289492025367480522730708809060621377
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.19867,
2.8725,
-0.12044
],
[
0.49861,
7.20926,
1.33239
],
[
3.95698,
3.97117,
2.98522
],
[
4.84808,
5.30573,
0.29003
],
[
9.33711,
8.73241,
8.89657
],
[
9.62216,
8.64663,
6.12332
],
[
8.83979,
5.06002,
-0.07921
],
[
0.93565,
3.90541,
3.71711
],
[
2.53524,
8.31653,
6.21615
],
[
8.00149,
3.26663,
7.17638
],
[
1.89461,
9.42676,
0.84175
],
[
7.00982,
0.5518,
1.57769
],
[
9.72013,
1.47959,
1.77853
],
[
6.65387,
7.2547,
0.10081
],
[
0.55854,
7.03166,
4.17934
],
[
5.56026,
3.71765,
5.51813
],
[
0.5065,
2.0489,
6.42782
],
[
3.52564,
1.27431,
5.76952
],
[
4.53271,
5.83366,
7.70567
],
[
4.16928,
0.99602,
2.69442
],
[
3.49906,
6.96336,
6.95492
],
[
9.65622,
2.86107,
7.10254
],
[
-0.10655,
7.43303,
2.85598
],
[
5.66311,
0.46971,
2.62546
],
[
7.93031,
6.36274,
0.37443
],
[
5.96151,
3.99457,
-0.2701
],
[
3.61759,
0.67706,
4.20161
],
[
5.16443,
4.28697,
3.91009
],
[
3.65247,
-0.26458,
6.60632
],
[
3.87323,
4.91395,
1.56648
],
[
0.21142,
2.89708,
4.94904
],
[
9.37952,
7.38309,
4.93551
],
[
9.52006,
8.08099,
-0.01656
],
[
6.48286,
1.5243,
0.41606
],
[
2.52492,
3.92494,
3.65546
],
[
0.49133,
2.85767,
2.51166
],
[
0.45426,
5.38658,
3.86138
],
[
8.37212,
1.14662,
2.51704
],
[
1.96394,
7.86121,
1.25519
],
[
0.93659,
0.39719,
2.36572
],
[
6.79559,
8.8488,
0.26703
],
[
3.74398,
4.8915,
8.75112
],
[
5.49015,
4.92137,
6.61106
],
[
8.60219,
8.54899,
7.39842
],
[
3.35863,
0.31124,
1.46268
],
[
0.35512,
5.61927,
0.94196
],
[
4.3136,
2.58923,
2.41358
],
[
8.23594,
3.75734,
0.62262
],
[
4.73202,
2.40677,
6.03102
],
[
1.14383,
8.24841,
7.01826
],
[
9.70576,
0.50795,
6.28876
],
[
8.152,
4.67252,
8.08775
],
[
1.0221,
-0.47217,
9.81302
],
[
2.08007,
1.6303,
6.44783
],
[
9.10216,
0.83544,
0.23476
],
[
7.12039,
3.27113,
5.67595
],
[
2.19586,
7.39923,
4.75589
],
[
6.02418,
6.53257,
8.25871
],
[
5.34245,
6.79843,
0.82139
],
[
7.12224,
2.11365,
8.1157
]
] |
[
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_4686"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3260018893209068560846387
|
3260018893209068560846387885377004056280445849796412886289103942476760634735056138539206132634408136373597384551773123722761328438741392238799426013744470
| 2025-04-17T18:37:27
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.30679
|
[
[
-4.301589,
-0.130023,
-2.991991
],
[
0.606212,
3.10932,
-2.050084
],
[
-0.756315,
-1.980973,
-2.858437
],
[
3.214788,
-0.583353,
0.977087
],
[
-2.614411,
-0.488337,
0.968783
],
[
-2.116775,
-0.153597,
-1.174328
],
[
-3.956857,
-1.296144,
-2.437213
],
[
0.953242,
3.506345,
1.278779
],
[
1.050112,
0.578483,
1.212041
],
[
-1.504068,
3.079027,
-0.065146
],
[
-1.553057,
-2.036428,
-0.039639
],
[
0.325208,
2.099959,
0.770255
],
[
-1.073589,
-6.561343,
-1.129897
],
[
-4.0545,
1.611903,
-2.15827
],
[
0.496628,
-1.192363,
-1.282738
],
[
0.179552,
2.674206,
0.941015
],
[
-0.486437,
1.004126,
-0.580256
],
[
-3.626365,
-1.954896,
2.543544
],
[
2.026421,
-0.915962,
0.998172
],
[
1.995198,
-3.873221,
-1.984805
],
[
0.072599,
0.696271,
1.209488
],
[
3.302692,
-1.184126,
-1.522587
],
[
0.187008,
0.396579,
3.538605
],
[
-0.694238,
0.212126,
-0.442922
],
[
3.998518,
-3.520454,
-0.36603
],
[
2.788502,
-1.296205,
-0.461534
],
[
-0.430339,
-1.020276,
1.716846
],
[
-0.698592,
0.518502,
1.293728
],
[
0.528122,
-0.834733,
-0.555944
],
[
-1.940639,
-1.552598,
2.74881
],
[
0.404312,
-1.038981,
3.362001
],
[
-1.406338,
0.677137,
1.45757
],
[
1.220741,
-0.531971,
0.821067
],
[
0.321103,
-0.61729,
1.660441
],
[
3.918397,
0.424141,
-0.219278
],
[
-0.818535,
3.525113,
-2.97259
],
[
-0.841489,
2.147668,
0.32273
],
[
0.713945,
1.091166,
-0.548984
],
[
0.014967,
1.663269,
0.408457
],
[
-0.284809,
-1.66796,
-1.025442
],
[
0.169081,
-0.433786,
0.570779
],
[
-2.2285,
2.329305,
-1.725372
],
[
2.00737,
-2.754709,
-2.173005
],
[
1.701789,
-1.783272,
1.992282
],
[
1.942035,
1.280931,
0.817498
],
[
1.39794,
-0.805151,
0.26393
],
[
-1.398458,
3.754012,
0.513221
],
[
3.752898,
2.366752,
3.352558
],
[
0.749062,
-0.419125,
0.647097
],
[
-0.002091,
0.50777,
0.264718
],
[
0.707479,
0.492448,
-0.283195
],
[
-1.48454,
-0.999723,
-0.230097
],
[
0.556327,
2.102225,
1.071663
],
[
0.706585,
0.969614,
-1.044494
],
[
0.491722,
0.371014,
-1.796248
],
[
-0.726353,
0.248884,
0.827443
],
[
-0.256653,
-0.878008,
-2.317646
],
[
-1.812231,
-0.676749,
-1.742889
],
[
-0.431004,
-0.554371,
-0.750638
],
[
-1.000437,
0.283514,
0.386567
]
] |
[] | null | null | null | null | null | null | 6.743922
| 2.750751
| null |
CO_5146724382861057120220076
|
5146724382861057120220076060843825071744987133697394560630556135985842338841989224217632524518563426378217997829564109179240497969336110745602104373659748
|
3624291519740079692912054729843239600330669748451814549459331204505315343039262472507910208757939345464692445375758231866421157901734386084017947720135976
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.17423,
3.15119,
-0.1441
],
[
0.99692,
7.18374,
0.60109
],
[
4.14505,
4.0478,
2.86773
],
[
4.94978,
5.50966,
0.38766
],
[
0.17251,
9.03295,
8.53689
],
[
0.24136,
8.61913,
5.73836
],
[
9.32614,
5.32443,
-0.60608
],
[
0.99982,
3.44629,
3.57437
],
[
3.04541,
8.10118,
5.50542
],
[
8.09756,
2.90469,
7.09725
],
[
2.62878,
9.5095,
0.38982
],
[
7.37397,
0.45299,
1.52097
],
[
0.23655,
1.381,
1.68401
],
[
7.07738,
7.34095,
0.0336
],
[
0.96722,
6.69613,
3.66687
],
[
5.56026,
3.71765,
5.51813
],
[
0.3108,
1.57924,
5.78672
],
[
3.591,
1.34507,
5.23225
],
[
4.71733,
6.18018,
7.54859
],
[
4.71505,
1.2467,
2.46077
],
[
3.99669,
7.17307,
6.44676
],
[
9.15884,
1.87689,
6.5916
],
[
0.508,
7.13479,
2.09852
],
[
6.275,
0.66184,
2.76082
],
[
8.41698,
6.61252,
0.04414
],
[
5.77811,
4.10126,
0.1488
],
[
3.67233,
1.23773,
3.64133
],
[
5.40549,
4.14242,
3.89072
],
[
3.81599,
-0.1788,
5.83655
],
[
4.05516,
5.25198,
1.67935
],
[
0.01928,
2.70816,
4.58167
],
[
-0.03984,
7.32539,
4.72318
],
[
-0.27334,
7.6355,
9.35725
],
[
7.06259,
1.68042,
0.42798
],
[
2.5978,
3.53655,
3.44349
],
[
0.4244,
2.70142,
2.36152
],
[
0.80222,
5.04911,
3.61408
],
[
8.92338,
0.50971,
2.07575
],
[
2.52129,
7.76984,
0.57794
],
[
1.76503,
0.72966,
1.92021
],
[
7.11904,
8.9341,
0.11727
],
[
4.12826,
5.1811,
8.8016
],
[
4.9612,
4.99771,
6.48932
],
[
9.37159,
9.10832,
6.67189
],
[
4.16575,
0.12511,
1.29493
],
[
0.8329,
5.675,
0.07694
],
[
4.74955,
2.68715,
1.90623
],
[
8.45431,
4.00477,
-0.16061
],
[
4.40537,
2.597,
5.75082
],
[
1.68442,
8.32364,
6.34807
],
[
-0.09207,
0.07318,
5.27069
],
[
8.96315,
4.34172,
7.68286
],
[
1.79526,
8.93022,
8.68487
],
[
1.95833,
1.48746,
6.01254
],
[
9.9667,
0.94978,
-0.23981
],
[
7.15064,
3.33168,
5.72314
],
[
2.46454,
7.24065,
4.26874
],
[
6.10096,
6.73797,
8.38097
],
[
5.96716,
6.6999,
1.03768
],
[
7.03662,
2.20849,
8.1028
]
] |
[
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_1200"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3265600550185610831021008
|
3265600550185610831021008935804888300658144877693181398356226467839104542885078756452700631282086554974130213642060690237058932122477727886057195358682943
| 2025-04-16T17:49:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.256599
|
[
[
-0.509155,
-2.115207,
3.106255
],
[
5.440972,
0.008196,
1.201575
],
[
0.291981,
3.886276,
-0.246283
],
[
1.659745,
5.971767,
0.936854
],
[
-0.560564,
-0.60781,
4.406622
],
[
-1.785415,
4.612103,
0.871534
],
[
-0.110883,
1.613775,
0.158044
],
[
-2.273134,
-0.194078,
-1.923249
],
[
-4.194025,
0.728506,
-3.736471
],
[
-1.268379,
-1.368572,
-0.514541
],
[
-0.154247,
-1.917319,
-1.837558
],
[
-4.560897,
-2.279973,
-3.794169
],
[
3.038482,
-0.022053,
-3.589429
],
[
-1.725542,
0.876161,
-1.007575
],
[
0.45878,
-1.931547,
1.593005
],
[
-0.282518,
0.360552,
0.328669
],
[
-0.924091,
3.253016,
1.304372
],
[
1.034404,
3.533293,
0.698156
],
[
4.464678,
-0.985221,
2.249423
],
[
2.304879,
-6.434831,
-0.933318
],
[
1.454402,
-0.008467,
1.003182
],
[
-1.072974,
0.34839,
-0.488103
],
[
-1.369667,
-0.087403,
1.039452
],
[
-3.139717,
2.781414,
0.43153
],
[
3.008326,
-0.390614,
0.248875
],
[
0.723991,
-2.271695,
-0.627254
],
[
0.066323,
-1.274217,
2.026728
],
[
-1.524296,
-1.166952,
-0.100285
],
[
0.214505,
-1.671371,
-0.220751
],
[
-1.710251,
-4.12903,
2.065723
],
[
0.270113,
-1.423724,
0.475153
],
[
0.752457,
-2.446768,
-1.087522
],
[
-1.493489,
3.103562,
-3.682943
],
[
-0.715406,
1.754541,
1.220661
],
[
-0.439867,
-0.408657,
0.703251
],
[
0.815921,
-1.75103,
3.305341
],
[
1.565307,
3.720993,
-1.377725
],
[
4.459243,
1.245995,
1.305031
],
[
-2.072245,
-0.309393,
-0.185041
],
[
-2.6689,
2.479264,
0.74999
],
[
0.839355,
-2.835932,
0.681591
],
[
-0.42957,
-0.712075,
-0.337909
],
[
0.003127,
0.033807,
0.447047
],
[
1.204965,
-2.164092,
-1.51953
],
[
2.53925,
1.774903,
2.528664
],
[
-2.91026,
-2.549292,
-1.210602
],
[
0.76625,
4.484269,
-1.969436
],
[
1.667013,
1.343492,
-0.447264
],
[
-1.127174,
-1.447345,
-0.550614
],
[
1.79049,
0.737345,
-0.562234
],
[
-1.014587,
-5.462787,
0.081216
],
[
0.466709,
-0.465583,
0.549108
],
[
-3.249797,
0.780341,
-1.412801
],
[
0.077126,
0.934568,
-0.171393
],
[
1.52878,
0.685073,
0.973687
],
[
4.545189,
-0.577853,
1.923862
],
[
-1.679587,
1.766498,
2.331358
],
[
-2.884485,
-0.598271,
-1.819025
],
[
-1.868771,
-0.972658,
-0.193565
],
[
2.245778,
0.142486,
-5.362088
]
] |
[] | null | null | null | null | null | null | 6.898594
| 3.255857
| null |
CO_1119809912534364594125901
|
11198099125343645941259013455523328563315087750484200978558257305506279050549983903266910175509257185707555984010832543971615043925041078223908895828262283
|
1509995116288568957436039622866387373337067171408593885471246030626648019991116114475166455805561086914573292087925429063718501920228261241943680665309684
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.38566,
3.47524,
-0.22144
],
[
0.96304,
7.31962,
0.96936
],
[
4.39089,
4.13331,
2.7424
],
[
5.19754,
5.6431,
0.34972
],
[
0.34486,
9.20388,
8.90781
],
[
0.46939,
8.65542,
6.06865
],
[
9.43432,
5.3397,
-0.44647
],
[
1.31758,
3.82764,
3.51106
],
[
3.15465,
7.8316,
5.76655
],
[
8.28979,
3.39025,
7.00852
],
[
2.62759,
9.46021,
0.9532
],
[
7.56729,
0.8448,
1.63435
],
[
0.17914,
1.37168,
2.20426
],
[
7.26688,
7.69619,
-0.18494
],
[
0.85744,
6.79208,
3.97511
],
[
5.56026,
3.71765,
5.51813
],
[
0.99077,
1.90466,
6.0025
],
[
3.74757,
1.09222,
5.4745
],
[
4.80045,
6.06757,
7.56408
],
[
4.76233,
1.2636,
2.60703
],
[
4.22683,
7.11703,
6.55213
],
[
-0.22107,
2.62384,
6.99824
],
[
0.54765,
7.25321,
2.49461
],
[
6.37952,
0.52536,
2.73646
],
[
8.40375,
6.56116,
-0.00906
],
[
6.10387,
4.4084,
0.09447
],
[
3.69257,
1.29627,
3.82925
],
[
5.47514,
4.37423,
3.98231
],
[
3.68613,
9.3634,
5.46349
],
[
4.55064,
5.60913,
1.79613
],
[
0.97039,
2.71595,
4.60021
],
[
-0.20351,
7.82099,
4.89284
],
[
0.34773,
8.32879,
0.00071
],
[
7.34305,
1.97431,
0.4817
],
[
2.82212,
4.25955,
3.14318
],
[
0.59579,
3.07153,
2.04155
],
[
0.40667,
5.02728,
4.22313
],
[
8.7975,
0.75579,
2.57763
],
[
2.6543,
7.84373,
1.16545
],
[
1.57388,
0.29842,
2.46846
],
[
7.34217,
9.38301,
-0.03488
],
[
4.01107,
5.68404,
8.94546
],
[
4.89266,
4.75387,
6.58712
],
[
-0.26413,
-0.40582,
7.98471
],
[
4.14835,
0.26994,
1.40285
],
[
1.05784,
5.84539,
0.35953
],
[
4.58468,
2.67772,
2.07139
],
[
8.73885,
4.09281,
0.37541
],
[
5.03369,
2.20081,
5.80116
],
[
1.69694,
7.79332,
6.66486
],
[
0.67653,
0.41771,
5.7987
],
[
8.84829,
4.70279,
7.80677
],
[
2.00972,
9.19703,
9.22693
],
[
2.57654,
1.78811,
6.4185
],
[
9.87814,
0.92438,
0.13923
],
[
7.13137,
3.71575,
5.75279
],
[
2.59923,
6.93673,
4.28542
],
[
6.3778,
6.73113,
8.1854
],
[
6.20438,
7.022,
0.81469
],
[
7.12896,
2.69038,
8.17883
]
] |
[
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_7265"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3265129175554274096231832
|
326512917555427409623183217835845427774901820699053437358261303752413320650456164736984748814214327067386944539958844798332725565693292596430035588405766
| 2025-04-16T16:55:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.222185
|
[
[
-1.083325,
4.011461,
-2.879125
],
[
-2.549454,
0.309778,
-4.698676
],
[
-2.503911,
1.787393,
-0.490935
],
[
-1.559954,
-2.44975,
1.751003
],
[
1.939578,
3.063291,
1.33892
],
[
-1.166846,
4.254329,
-2.089175
],
[
3.944012,
5.150195,
-6.686766
],
[
2.227096,
-2.115606,
0.180373
],
[
2.037587,
-2.078904,
-0.283368
],
[
-2.025738,
-1.019942,
1.56624
],
[
-0.325544,
-1.014748,
-2.154406
],
[
1.192054,
-2.089721,
1.689193
],
[
-3.299227,
-2.815795,
0.564882
],
[
0.758295,
2.201203,
-1.455119
],
[
-0.632859,
2.602306,
0.388735
],
[
1.893908,
0.48347,
-2.173973
],
[
0.823148,
3.236448,
1.730136
],
[
-1.720168,
2.14469,
0.743684
],
[
-0.975147,
-4.170311,
-0.634446
],
[
-0.379774,
-2.165905,
-2.580759
],
[
-1.844295,
1.919372,
-2.488361
],
[
2.080666,
-1.065828,
-2.236948
],
[
-0.727134,
-0.006901,
3.820988
],
[
-0.335655,
1.964621,
-1.584976
],
[
0.639971,
-1.321399,
0.75486
],
[
0.635112,
1.758659,
-0.918076
],
[
1.186419,
-0.396848,
0.314915
],
[
-0.008448,
-0.653743,
0.747693
],
[
-0.551091,
-0.46753,
-0.326103
],
[
-1.602056,
-1.42129,
0.024954
],
[
-1.33555,
1.232999,
-0.990601
],
[
2.385215,
-2.034755,
-1.012553
],
[
0.327099,
-6.449621,
4.410723
],
[
0.140151,
-3.651943,
2.773944
],
[
-0.261513,
1.143056,
-0.201971
],
[
-0.96948,
2.744991,
0.668851
],
[
0.599363,
-2.078763,
1.085937
],
[
1.041485,
2.37463,
-0.55187
],
[
2.123882,
-0.17755,
0.49737
],
[
1.320098,
-0.960791,
-0.185285
],
[
-1.458388,
-1.230837,
0.821759
],
[
-0.757239,
0.304502,
1.603364
],
[
0.148681,
-0.506546,
-0.646327
],
[
-2.354433,
-0.353327,
-0.647796
],
[
-1.020156,
0.34162,
1.717906
],
[
-1.729384,
0.465478,
0.342176
],
[
1.069173,
-1.429647,
0.138963
],
[
-1.957418,
-3.964728,
3.390602
],
[
0.472421,
0.107577,
1.063798
],
[
-0.499011,
-0.329685,
1.29765
],
[
-1.463482,
-4.012614,
-0.609055
],
[
0.467462,
2.419156,
3.712304
],
[
1.629039,
1.381313,
1.47371
],
[
0.424798,
-0.766755,
0.569268
],
[
0.84305,
0.907567,
-0.847797
],
[
-1.369931,
-1.25392,
0.511377
],
[
0.782178,
0.596715,
0.534503
],
[
3.100062,
2.496181,
2.004556
],
[
1.783295,
2.440895,
-1.969956
],
[
0.450596,
0.594571,
-2.903087
]
] |
[] | null | null | null | null | null | null | 9.316253
| 2.971469
| null |
CO_2423146789957165554516016
|
242314678995716555451601617227943863712942728243721727974731973844440196673982567638664447657394503840963836833235977429033908202908938625018884883249514
|
6317541074278485630549562479575936928418013338186917633683374009305346552385205149140621408902140494912490951371872475773699433847620027472339987832021575
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.64844,
3.57267,
-0.38876
],
[
1.20185,
7.8697,
-0.02912
],
[
4.51625,
4.39133,
2.69704
],
[
5.45485,
5.72186,
0.07202
],
[
0.13067,
-0.09577,
8.47666
],
[
0.28546,
8.80333,
5.15623
],
[
8.90425,
5.1344,
8.70051
],
[
1.11585,
4.15944,
2.97325
],
[
2.98391,
7.9055,
5.04072
],
[
8.44321,
3.21433,
6.54711
],
[
2.89272,
0.52171,
0.23158
],
[
7.5804,
0.81965,
0.96045
],
[
0.39737,
1.71586,
1.13221
],
[
6.59845,
7.2458,
9.03984
],
[
0.71118,
7.10397,
2.94007
],
[
5.56026,
3.71765,
5.51813
],
[
0.88793,
1.93135,
5.28359
],
[
3.91355,
0.97587,
4.8376
],
[
4.54785,
6.16965,
7.28603
],
[
4.99834,
1.44356,
2.14508
],
[
3.64211,
6.72898,
6.10875
],
[
9.66758,
2.2517,
6.1716
],
[
0.65444,
7.81205,
1.43327
],
[
6.44969,
0.55939,
2.27312
],
[
7.89617,
6.47096,
8.4446
],
[
6.13256,
4.22582,
-0.16322
],
[
3.82044,
0.95348,
3.18904
],
[
5.19879,
4.62816,
4.13729
],
[
4.0433,
9.18718,
4.83459
],
[
4.96024,
5.64139,
1.68364
],
[
0.94651,
3.30752,
4.40277
],
[
9.51082,
7.85038,
3.66506
],
[
-0.16425,
8.40037,
8.71333
],
[
7.41105,
2.35019,
0.46967
],
[
2.80776,
4.19012,
2.8489
],
[
0.55518,
3.0992,
1.84591
],
[
0.30429,
5.58718,
2.66212
],
[
9.13611,
0.5907,
1.52503
],
[
2.56516,
8.65433,
-0.14637
],
[
1.88859,
1.20367,
1.31694
],
[
7.4004,
9.43271,
-0.74119
],
[
4.0683,
5.48763,
8.70607
],
[
5.15671,
4.70109,
6.73609
],
[
9.72817,
-0.32824,
6.5994
],
[
4.4765,
0.90466,
0.49
],
[
0.55869,
5.77676,
9.28743
],
[
4.93829,
3.04034,
1.96649
],
[
8.7368,
4.85302,
-0.08466
],
[
5.05148,
2.15934,
5.13761
],
[
1.70817,
8.45427,
5.75114
],
[
0.57803,
0.52183,
4.74826
],
[
9.09097,
4.56316,
7.04006
],
[
1.77703,
0.13747,
8.58335
],
[
2.56611,
1.77267,
5.46322
],
[
9.44912,
0.97231,
9.14274
],
[
7.28541,
3.66826,
5.45887
],
[
2.20964,
7.19609,
3.66015
],
[
5.54051,
7.26297,
7.69914
],
[
6.37089,
6.98191,
0.44302
],
[
7.64494,
2.5765,
8.03343
]
] |
[
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_1941"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3265235952136308907467488
|
3265235952136308907467488253838788570577695093411367872328338629960418349526227478741587787431765531912912606573567877041500982869784471649222104097273164
| 2025-04-17T18:37:27
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.427569
|
[
[
-1.875576,
2.298091,
5.63267
],
[
-0.960471,
-0.540367,
-1.925198
],
[
-0.959072,
2.792009,
-1.31926
],
[
-3.24138,
2.465125,
4.464933
],
[
1.241025,
-4.78731,
-3.97192
],
[
3.416086,
3.331898,
-1.661141
],
[
-1.133964,
2.90194,
1.936024
],
[
4.081662,
3.225698,
-0.2621
],
[
-0.142718,
-4.450906,
0.219228
],
[
-0.638552,
0.297688,
0.908457
],
[
3.812971,
2.227313,
0.507753
],
[
-2.94725,
3.286826,
1.031695
],
[
-0.523917,
1.068046,
0.140123
],
[
0.080841,
3.241817,
0.76771
],
[
2.032466,
3.473085,
-0.967692
],
[
2.171539,
0.091078,
0.179096
],
[
0.344225,
-4.049184,
2.743911
],
[
-0.658187,
-1.747653,
0.588317
],
[
-1.311535,
0.426874,
-5.194073
],
[
-0.180441,
0.118314,
-4.368549
],
[
0.857498,
-0.933149,
0.70389
],
[
2.340845,
0.53943,
-1.423678
],
[
-0.022697,
-0.095794,
0.180656
],
[
0.687917,
-1.182371,
-0.497613
],
[
2.12217,
-3.603219,
-1.996969
],
[
3.497543,
-5.137556,
-0.89811
],
[
-1.383679,
-0.329232,
4.785216
],
[
0.213961,
0.204468,
1.824271
],
[
-1.176715,
3.371563,
-1.486792
],
[
2.928274,
-2.612924,
-0.721612
],
[
-0.932021,
0.859228,
0.441029
],
[
0.13706,
-1.48944,
-1.319855
],
[
-0.010279,
0.484074,
1.661664
],
[
-0.461111,
0.544881,
-1.297752
],
[
-3.514002,
0.096492,
1.23735
],
[
-0.255265,
0.307329,
-1.558075
],
[
0.090737,
-5.895785,
-0.362896
],
[
2.808454,
0.634091,
0.614438
],
[
-1.118705,
0.388005,
-1.480911
],
[
1.375382,
-1.015536,
0.670852
],
[
-0.421759,
-3.617259,
-3.334919
],
[
-1.18414,
-0.147067,
3.013337
],
[
0.299279,
2.135732,
-0.795984
],
[
1.252532,
0.569769,
2.397315
],
[
-1.768865,
-0.716412,
0.796229
],
[
1.915292,
2.090688,
1.998781
],
[
0.694013,
-0.034691,
-1.099066
],
[
-0.013945,
-0.974478,
-3.1035
],
[
-0.138518,
0.166682,
0.592017
],
[
-3.562056,
0.5895,
-0.961361
],
[
0.750528,
0.271584,
2.088957
],
[
-2.486123,
-0.553738,
1.487232
],
[
0.701411,
-0.332984,
-0.819553
],
[
-0.787524,
-0.618381,
-0.461591
],
[
-2.161901,
2.390457,
1.564976
],
[
-1.34427,
0.051672,
0.2132
],
[
-2.160412,
0.525947,
1.165946
],
[
1.541833,
-0.328727,
1.116048
],
[
-3.186007,
-2.854633,
-0.871199
],
[
1.281254,
0.569233,
-3.496286
]
] |
[] | null | null | null | null | null | null | 6.366002
| 3.146668
| null |
CO_7374465092750081969787784
|
737446509275008196978778499674520947971798829412972708212483414285263936984674737157267057501866699284526396103545390497816216564895093099972951385626940
|
12530513736731605269956804446606835065568779024959193757773588814200109605990418807953462220764813112768192896796657205745509883370510710975761478955707561
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.32144,
3.07431,
-0.3508
],
[
0.83966,
7.17488,
1.32396
],
[
4.13711,
3.97781,
2.83813
],
[
5.19375,
5.4559,
0.34866
],
[
-0.06534,
9.15932,
9.33487
],
[
0.20111,
8.50377,
6.49918
],
[
8.85939,
4.59614,
9.14499
],
[
0.94178,
3.72163,
3.68176
],
[
3.12964,
8.20205,
5.88525
],
[
8.25133,
2.89442,
6.8834
],
[
2.41053,
9.29285,
0.99301
],
[
7.45501,
0.57557,
1.79978
],
[
0.15497,
1.43548,
2.07838
],
[
6.99254,
7.45864,
-0.07681
],
[
0.78248,
6.80379,
4.35122
],
[
5.56026,
3.71765,
5.51813
],
[
0.62531,
1.55545,
5.86006
],
[
3.79601,
1.07859,
5.46551
],
[
4.78542,
6.06704,
7.75942
],
[
4.76153,
1.02435,
2.77248
],
[
3.93406,
6.93762,
6.62142
],
[
9.27813,
1.69312,
6.57569
],
[
0.23216,
7.33089,
2.83179
],
[
6.34788,
1.01685,
3.00571
],
[
8.29375,
6.73868,
-0.54316
],
[
5.90201,
4.20347,
-0.17793
],
[
3.67962,
0.66961,
3.8351
],
[
5.29741,
4.28879,
3.9668
],
[
4.2743,
9.30877,
5.66859
],
[
3.9649,
5.31103,
1.68556
],
[
0.54742,
2.60157,
4.72178
],
[
-0.15087,
7.20111,
5.67678
],
[
0.16763,
8.23515,
0.15366
],
[
7.25128,
1.77193,
0.67001
],
[
2.67894,
3.83669,
3.50479
],
[
0.34363,
3.01533,
2.3973
],
[
0.51928,
5.3011,
4.10837
],
[
8.83651,
0.82552,
2.49016
],
[
2.41358,
7.73055,
1.55104
],
[
1.39605,
0.49711,
2.40512
],
[
7.27194,
8.85693,
0.93907
],
[
3.97347,
5.36036,
8.8927
],
[
5.17714,
4.48484,
6.92912
],
[
9.2435,
8.77435,
7.35892
],
[
4.17196,
0.05913,
1.51836
],
[
0.55072,
5.69495,
0.39477
],
[
4.40787,
2.52893,
2.2624
],
[
8.4288,
4.18458,
0.36163
],
[
4.96275,
2.18785,
5.53245
],
[
1.94919,
8.49409,
6.96087
],
[
0.26682,
-0.09156,
5.62503
],
[
9.27453,
4.11912,
7.57858
],
[
2.02156,
0.0008,
0.03979
],
[
2.36764,
1.61806,
6.1686
],
[
-0.02423,
1.34574,
0.4154
],
[
7.31931,
3.46721,
5.67761
],
[
2.45126,
7.34513,
4.51367
],
[
5.68658,
7.22992,
8.45295
],
[
6.28879,
6.63155,
1.08095
],
[
7.23912,
2.15292,
8.09909
]
] |
[
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_5420"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3262572967180885992941631
|
3262572967180885992941631661169430405672979174015384323291720900899755625577965585524329650370995853367725677647395816071216214507457826567446816710068249
| 2025-04-16T21:23:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.475562
|
[
[
2.495026,
0.157805,
0.709814
],
[
-4.042101,
-0.44613,
-0.068028
],
[
-0.490897,
-0.447936,
3.880261
],
[
-0.221814,
-4.76629,
1.494509
],
[
2.475995,
-1.348263,
2.495431
],
[
-2.255281,
-0.289425,
-0.323225
],
[
-1.989557,
-0.792858,
-0.126971
],
[
5.334064,
1.000061,
-2.428577
],
[
1.89815,
1.396535,
-2.986462
],
[
2.195711,
3.111269,
-3.017748
],
[
0.13311,
3.132558,
1.174422
],
[
-2.812947,
-0.900066,
-1.091145
],
[
1.363182,
1.240875,
-1.496066
],
[
-2.870948,
3.315983,
3.250141
],
[
0.116819,
-1.159976,
-0.355036
],
[
-1.304175,
1.633501,
-1.7716
],
[
0.557787,
0.254759,
0.353989
],
[
2.638658,
0.869241,
0.783827
],
[
-1.515411,
0.812438,
1.154705
],
[
2.348429,
0.890067,
-6.424188
],
[
2.361407,
-2.213772,
1.841016
],
[
-0.856825,
0.103536,
0.369846
],
[
1.041991,
1.349957,
-1.925182
],
[
-0.089332,
0.468417,
0.532724
],
[
4.886286,
-2.379993,
-1.107445
],
[
-2.905477,
2.600731,
-0.469525
],
[
-3.50813,
-0.389699,
6.283681
],
[
0.991787,
-0.83663,
1.316203
],
[
-0.502172,
-2.494677,
-0.176363
],
[
-1.575285,
-0.044885,
-0.098024
],
[
-0.934303,
-1.463804,
1.435167
],
[
-1.26091,
0.658145,
0.569618
],
[
-0.642029,
-0.33602,
-0.709318
],
[
-0.424587,
2.720275,
-0.897324
],
[
-0.018423,
-0.042189,
-1.315516
],
[
-0.667537,
-2.6236,
0.739331
],
[
-1.400112,
-0.20575,
0.193461
],
[
0.887183,
-0.25482,
2.231473
],
[
4.449607,
1.774669,
0.574036
],
[
0.256217,
-0.973529,
-0.427106
],
[
-0.882415,
-2.320585,
-0.53929
],
[
-2.412049,
-0.850906,
-2.861453
],
[
1.550886,
-1.111417,
-2.189029
],
[
-0.011474,
0.239585,
0.089568
],
[
-0.12202,
-2.431085,
-1.538015
],
[
-0.803525,
-0.49824,
0.502397
],
[
0.298021,
1.169993,
0.343099
],
[
0.323398,
-1.317233,
-1.153095
],
[
1.017178,
0.663484,
-0.308321
],
[
-1.440783,
0.737874,
1.889699
],
[
-1.10138,
-1.300273,
0.252895
],
[
-0.781883,
-2.352851,
0.696271
],
[
-0.250766,
-0.643659,
2.584313
],
[
-1.083586,
1.524369,
-0.911415
],
[
-1.320395,
2.214127,
-0.622349
],
[
-1.970652,
-0.708253,
0.546579
],
[
1.889999,
0.480752,
-1.082879
],
[
-0.126303,
-0.04362,
-1.520478
],
[
4.202218,
5.188681,
0.270894
],
[
-1.13626,
-1.738004,
1.378546
]
] |
[] | null | null | null | null | null | null | 7.207183
| 2.808755
| null |
CO_1306554072572793992254345
|
13065540725727939922543459938407169506642122073557128198975792076578407076209455474277163085253944582319424558790245089268095198540571425365357440270705559
|
8337426155287790288987682847813658229777377775602704622214262436764892229934843278284862388526197044429712061772394106104704713224893640339317922281283478
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.32449,
3.64865,
-0.34192
],
[
0.58651,
7.78192,
0.79807
],
[
4.08226,
4.13537,
2.42598
],
[
5.09788,
5.79289,
0.00526
],
[
-0.17652,
-0.16715,
9.10308
],
[
0.13573,
9.18878,
5.75266
],
[
8.6605,
5.44793,
8.92138
],
[
0.77741,
4.2221,
3.35591
],
[
2.72953,
8.28301,
5.58083
],
[
8.27553,
3.46811,
6.89915
],
[
2.37467,
-0.01108,
0.82465
],
[
7.46934,
0.94181,
1.39315
],
[
0.15504,
1.95257,
1.66182
],
[
6.24628,
7.4679,
9.1588
],
[
0.48783,
7.27243,
3.79539
],
[
5.56026,
3.71765,
5.51813
],
[
0.71145,
2.18641,
5.75191
],
[
3.55113,
1.33087,
5.40075
],
[
4.45464,
6.26863,
7.21292
],
[
4.67543,
1.22692,
2.50931
],
[
3.34433,
6.96782,
6.15336
],
[
-0.27869,
2.80729,
6.86807
],
[
-0.11847,
7.40072,
2.28937
],
[
6.25731,
0.75089,
2.49108
],
[
7.44901,
6.57296,
9.03653
],
[
5.92246,
4.30998,
-0.34836
],
[
3.93629,
1.33337,
3.79158
],
[
4.97724,
4.23929,
3.95895
],
[
3.82487,
-0.16071,
5.94544
],
[
4.61833,
5.33325,
1.50202
],
[
0.73235,
3.11893,
4.45209
],
[
9.53795,
7.85321,
4.53225
],
[
9.90535,
8.96026,
-0.44213
],
[
7.31783,
2.23532,
0.46875
],
[
2.53459,
4.25672,
3.08135
],
[
0.22291,
3.69839,
1.90211
],
[
0.63371,
5.67373,
3.99284
],
[
8.91921,
1.12311,
1.97681
],
[
2.05286,
8.2043,
0.77928
],
[
1.54221,
1.1542,
1.91825
],
[
7.16765,
9.54769,
-0.2481
],
[
3.85675,
5.7941,
8.71118
],
[
5.01759,
4.86987,
6.70129
],
[
9.23712,
-0.42356,
7.24791
],
[
3.83649,
0.43956,
1.38142
],
[
0.54077,
6.51031,
-0.2096
],
[
4.5137,
2.69949,
1.77567
],
[
8.363,
4.93652,
0.11731
],
[
4.72628,
2.35214,
5.97831
],
[
1.5144,
8.75903,
6.40449
],
[
0.24865,
0.71434,
5.28985
],
[
8.7699,
5.08401,
7.31068
],
[
1.55971,
-0.18462,
9.12802
],
[
2.24509,
1.7859,
6.25923
],
[
9.94535,
1.62288,
-0.32616
],
[
7.29852,
3.69473,
5.55721
],
[
1.91489,
7.89679,
4.18269
],
[
5.39511,
7.51885,
7.78704
],
[
5.66922,
7.15589,
0.40536
],
[
7.4871,
2.80525,
8.04897
]
] |
[
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_4546"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3262017518801011148882944
|
3262017518801011148882944189124989291831512627899270795679406203369061733803634350779482532224201152821170253709983026734236840160123604245682617963070483
| 2025-04-16T19:01:02
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.635286
|
[
[
0.664097,
-1.887589,
1.424857
],
[
1.928069,
0.361212,
4.212735
],
[
-2.330145,
0.284509,
-1.272916
],
[
1.682996,
1.402906,
1.53362
],
[
0.506657,
-1.278759,
-0.610319
],
[
0.894959,
-5.654307,
3.275689
],
[
-1.767446,
-2.403124,
-0.611617
],
[
1.227542,
2.587036,
-2.443681
],
[
-2.889413,
5.445018,
-0.949138
],
[
4.376089,
-0.638818,
3.795265
],
[
0.685899,
4.52404,
-0.084506
],
[
-1.715783,
-2.830031,
-1.494551
],
[
2.544573,
2.111534,
-1.237661
],
[
-2.792783,
0.510546,
0.510678
],
[
0.448321,
-0.064036,
-1.622079
],
[
1.265197,
2.809209,
-3.823575
],
[
3.729087,
-1.527914,
1.05567
],
[
-1.574106,
-5.172626,
-3.395494
],
[
2.181271,
-0.076816,
-2.975611
],
[
1.352411,
2.386677,
-0.076158
],
[
2.566384,
-2.327264,
3.548143
],
[
-3.23337,
1.956236,
3.573584
],
[
0.730713,
1.454493,
-1.578155
],
[
-1.438141,
0.80059,
-1.127636
],
[
2.205169,
1.044469,
0.063221
],
[
-2.615955,
1.109415,
0.55749
],
[
0.633913,
-0.091542,
3.733033
],
[
1.567816,
-1.48333,
2.381612
],
[
-0.102035,
-0.740692,
0.121119
],
[
1.268248,
2.566467,
-2.608923
],
[
-0.667584,
-0.727594,
-0.191462
],
[
-0.101998,
-0.56809,
-0.206111
],
[
-0.182871,
2.182896,
-0.245469
],
[
-0.362244,
3.35598,
-2.142727
],
[
-1.095077,
0.020423,
-0.149526
],
[
-2.627188,
0.191675,
2.531903
],
[
1.955582,
-2.541126,
1.103392
],
[
1.532127,
-0.155192,
2.028069
],
[
-2.119484,
1.34069,
0.900911
],
[
1.748226,
-3.016168,
-1.111217
],
[
1.422769,
1.357827,
0.482499
],
[
-0.114837,
-1.524541,
4.582674
],
[
0.495596,
0.106369,
0.475246
],
[
-0.323451,
1.172136,
2.03304
],
[
-2.849412,
-1.709272,
-1.368271
],
[
-0.42127,
-1.344344,
-0.870147
],
[
1.001294,
-2.367221,
1.270054
],
[
0.290473,
-1.328269,
1.335614
],
[
0.359984,
0.477628,
0.662346
],
[
1.657301,
0.440816,
-1.779582
],
[
-0.572422,
3.449676,
-4.645737
],
[
0.728926,
0.366503,
-0.626983
],
[
-0.363346,
-3.861897,
0.970735
],
[
-3.20706,
3.06017,
-0.181218
],
[
-1.275422,
-1.191426,
-0.569314
],
[
-2.96826,
0.711943,
-3.165671
],
[
-0.637863,
-0.986558,
-0.64688
],
[
-2.163566,
0.272898,
-0.125013
],
[
-1.528817,
-3.527142,
-2.673964
],
[
0.353218,
1.155376,
-1.548687
]
] |
[] | null | null | null | null | null | null | 6.595626
| 3.147481
| null |
CO_1373129696604392384130352
|
1373129696604392384130352147296549610924871473060881326247395514821440867821748224835361050468810538097497875920660538310460133707604234565781358833680084
|
6885770477902917519405312860644106919206906427486382583837423710163990623008724187809716925599121648771303374990633417857620389751705258173315711999588191
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.37193,
3.25356,
9.10702
],
[
1.32953,
7.87411,
-0.35945
],
[
4.63336,
4.34238,
2.47503
],
[
5.40831,
6.0421,
-0.19297
],
[
0.64799,
0.19686,
8.50194
],
[
0.51777,
9.13863,
5.10065
],
[
9.1685,
5.39263,
8.46631
],
[
1.49412,
4.22324,
2.65887
],
[
3.2046,
8.00796,
4.9606
],
[
8.32265,
3.28822,
6.36158
],
[
3.11495,
0.11344,
0.32624
],
[
7.7468,
1.249,
1.13887
],
[
0.69049,
1.91917,
1.01386
],
[
6.97262,
7.53359,
9.09045
],
[
1.01596,
7.2689,
2.93175
],
[
5.56026,
3.71765,
5.51813
],
[
0.82265,
2.2289,
4.98654
],
[
3.89812,
1.43997,
5.05263
],
[
4.98812,
6.47088,
6.99807
],
[
5.08253,
1.4561,
2.10241
],
[
4.29502,
7.11215,
5.55405
],
[
9.64338,
2.70947,
5.44111
],
[
0.91507,
7.66171,
1.31307
],
[
6.76666,
1.07984,
2.47765
],
[
8.12538,
6.4482,
9.08182
],
[
6.21568,
4.38627,
9.11769
],
[
3.95131,
1.46314,
3.2495
],
[
5.30708,
4.47383,
3.90845
],
[
4.00765,
-0.20329,
5.33044
],
[
4.68521,
5.41127,
1.21899
],
[
0.99099,
3.2678,
3.81572
],
[
0.001,
8.08029,
3.94659
],
[
0.19866,
8.45059,
8.7234
],
[
7.41011,
2.55689,
0.33083
],
[
3.06876,
4.54987,
2.97795
],
[
1.55705,
3.4042,
1.17009
],
[
0.5321,
5.70617,
2.69958
],
[
9.32142,
1.34066,
1.27763
],
[
3.01607,
8.25678,
-0.44045
],
[
1.92981,
0.9524,
1.41876
],
[
7.38874,
9.65217,
-0.43365
],
[
4.12215,
6.14784,
8.26449
],
[
5.13109,
4.90908,
6.44846
],
[
-0.08881,
-0.22286,
7.05941
],
[
4.70303,
0.55445,
0.84162
],
[
0.71625,
5.90524,
8.8958
],
[
4.90888,
3.06533,
1.51502
],
[
9.12678,
4.67304,
-0.52983
],
[
5.00747,
2.25558,
5.78924
],
[
1.7662,
8.25491,
5.89033
],
[
0.45166,
0.68411,
4.951
],
[
8.70994,
4.7694,
6.99718
],
[
2.30338,
0.63948,
8.80441
],
[
2.44864,
1.76048,
5.57577
],
[
0.06685,
1.4974,
9.3037
],
[
7.14655,
3.39323,
5.4329
],
[
2.56801,
7.64447,
3.49457
],
[
6.44812,
7.18201,
7.48963
],
[
6.3135,
7.58925,
0.42538
],
[
7.69717,
2.40397,
7.72822
]
] |
[
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_1400"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_3575143440691233174447024
|
357514344069123317444702406824658314755900645148410934446875988962978553647676687492335888867015767857008512457725705347785807615610256469555749616289994
| 2025-04-16T21:29:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.554971
|
[
[
-0.83569,
-0.629196,
6.127267
],
[
-0.587562,
5.04411,
3.220661
],
[
0.334411,
-1.747667,
-1.831261
],
[
0.556254,
-4.168064,
3.133893
],
[
-1.982284,
-2.72163,
3.073376
],
[
-0.40671,
-0.943425,
3.625305
],
[
-1.414582,
1.105197,
0.258894
],
[
2.230095,
-3.269675,
-1.385224
],
[
0.59729,
-4.565749,
-2.164207
],
[
-1.031483,
0.498911,
1.496897
],
[
-0.524424,
0.887673,
2.392866
],
[
2.547474,
0.333581,
-1.134896
],
[
-2.507529,
-2.844173,
-0.294122
],
[
2.544526,
3.996643,
-1.99622
],
[
-1.080686,
0.90562,
0.024889
],
[
2.866381,
1.771816,
-0.209517
],
[
1.756377,
-0.733197,
-3.257181
],
[
5.992223,
-2.570268,
-0.443176
],
[
0.351187,
-0.018121,
-0.132959
],
[
-1.174431,
-0.153656,
0.191138
],
[
1.050033,
1.514807,
0.064662
],
[
1.395916,
-0.440322,
-0.397433
],
[
2.694891,
-1.170535,
-1.393277
],
[
-1.517587,
-0.235744,
1.166415
],
[
2.033866,
-3.229988,
-0.708081
],
[
-0.953233,
1.581535,
-1.142384
],
[
-0.598834,
1.035207,
-0.169582
],
[
0.859871,
-0.402092,
0.72749
],
[
1.928893,
2.246232,
0.144903
],
[
-0.571694,
0.887896,
-1.633959
],
[
0.471665,
-0.766421,
2.432509
],
[
-0.230378,
-0.899744,
-0.844929
],
[
1.579932,
0.397518,
-1.411878
],
[
-0.031359,
0.696983,
-1.606219
],
[
-1.532287,
-0.053415,
-0.749189
],
[
-0.014242,
3.585998,
0.837059
],
[
-1.142373,
2.026467,
-0.107863
],
[
0.64757,
-0.066213,
-1.853261
],
[
-0.968017,
-0.044424,
-1.186462
],
[
1.508382,
-1.844767,
0.44515
],
[
-1.647758,
0.134327,
0.957478
],
[
1.550521,
2.324546,
-1.151683
],
[
-0.533036,
-2.088879,
0.605848
],
[
0.052439,
0.53869,
0.375378
],
[
0.829522,
-1.109482,
-0.259198
],
[
-0.145016,
-3.61204,
-2.692333
],
[
0.473558,
1.302744,
1.442867
],
[
-0.893771,
-0.46721,
-2.590565
],
[
1.524957,
-0.052931,
-1.781039
],
[
-2.186282,
0.864716,
0.14825
],
[
0.236989,
2.803697,
-0.246457
],
[
1.502599,
1.204335,
0.978945
],
[
1.549287,
0.936388,
-1.979625
],
[
-7.54011,
2.595104,
-0.203943
],
[
-0.458079,
3.212216,
0.543752
],
[
-3.563645,
0.81838,
-2.035786
],
[
0.101188,
1.391362,
2.82757
],
[
-2.774289,
-1.843107,
-1.257584
],
[
-3.48789,
-2.518667,
3.792971
],
[
0.567106,
-1.452087,
-0.785522
]
] |
[] | null | null | null | null | null | null | 7.976805
| 2.936792
| null |
CO_1574575235932818662942965
|
1574575235932818662942965759160696348893684163488623043453520893787196206072152174345260536177416642324052663062814850094408593704097466289765047041377160
|
8412349262341348063052226911132292701229748689305688446748438558275141646891830260577559413439660767800904226073145012311752300441658639772910435598631581
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.5309,
3.30244,
8.95086
],
[
1.23874,
7.7799,
0.08578
],
[
4.61778,
4.45132,
2.50776
],
[
5.76406,
6.09463,
-0.20521
],
[
0.75451,
-0.35244,
8.31505
],
[
0.43118,
8.90232,
4.89477
],
[
9.22329,
5.36364,
8.3304
],
[
1.42464,
4.19459,
2.63369
],
[
3.06057,
8.08754,
5.01891
],
[
8.57172,
3.2399,
6.2511
],
[
3.14398,
-0.01787,
0.44576
],
[
7.99887,
1.13222,
0.78372
],
[
0.85153,
1.89163,
0.85404
],
[
7.04942,
7.598,
8.65721
],
[
0.96513,
7.13301,
2.89014
],
[
5.56026,
3.71765,
5.51813
],
[
0.83445,
2.0736,
4.89778
],
[
3.90027,
1.38116,
5.08722
],
[
4.86131,
6.42403,
7.07102
],
[
5.35413,
1.45867,
2.12653
],
[
3.71478,
6.81916,
5.93325
],
[
-0.22393,
2.45192,
6.04813
],
[
0.30046,
7.92933,
1.58874
],
[
6.92936,
1.01371,
1.96501
],
[
8.26779,
6.76175,
8.08913
],
[
6.16823,
4.09204,
9.35378
],
[
4.90661,
1.11066,
3.74351
],
[
5.16867,
4.23341,
4.0176
],
[
3.65345,
-0.22505,
5.49852
],
[
5.32634,
5.58794,
1.53011
],
[
0.64733,
3.10426,
3.5902
],
[
-0.11926,
7.67856,
4.06243
],
[
0.09492,
8.28134,
9.0159
],
[
7.75491,
2.59564,
0.14595
],
[
3.03836,
4.51306,
2.90464
],
[
1.35122,
3.33695,
1.18045
],
[
0.6715,
5.53481,
2.78032
],
[
9.52211,
1.33737,
1.45906
],
[
2.82764,
8.21961,
0.51029
],
[
2.12001,
1.02493,
1.23403
],
[
7.63531,
9.09554,
9.06443
],
[
4.19359,
5.62091,
8.5418
],
[
5.73623,
5.28757,
6.25783
],
[
-0.1925,
9.34969,
6.38458
],
[
4.55043,
0.58764,
0.96595
],
[
0.64762,
5.81574,
9.45604
],
[
4.86297,
2.95305,
1.6762
],
[
9.11031,
4.89724,
-0.35046
],
[
4.5927,
2.52159,
6.20898
],
[
1.68536,
8.13458,
5.73998
],
[
0.62655,
0.41971,
4.53341
],
[
9.07792,
4.67448,
6.80548
],
[
2.2465,
9.15062,
8.26644
],
[
2.5654,
2.03565,
5.01378
],
[
0.23203,
0.90307,
9.15115
],
[
7.26787,
3.23035,
5.37578
],
[
2.56406,
7.39909,
3.28526
],
[
5.91923,
7.74752,
7.50426
],
[
6.91291,
7.27472,
-0.11026
],
[
7.86501,
2.63706,
7.59104
]
] |
[
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_1366"
] | 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.