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_1271998012200146819712668
|
12719980122001468197126685433262979022327632588936368925683218509828794371716321020613588020359296916113360672250649135710417604769545437993045890814154876
| 2025-04-16T20:40:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.485583
|
[
[
-1.694696,
-4.226798,
-2.310908
],
[
1.065604,
4.705442,
1.012934
],
[
1.725134,
1.257465,
2.99375
],
[
0.464285,
-2.978492,
-3.397202
],
[
-0.672249,
-0.222177,
-0.350619
],
[
-0.060802,
2.162589,
-0.516996
],
[
1.768756,
-4.166983,
0.484708
],
[
0.948628,
4.733569,
0.403451
],
[
0.207714,
1.033656,
-2.807022
],
[
-2.305416,
-2.849961,
1.800185
],
[
1.670435,
0.560441,
-0.466999
],
[
-1.485457,
1.3977,
-1.271645
],
[
0.744611,
-2.92635,
-2.690686
],
[
2.387956,
-1.337865,
2.761932
],
[
-1.722667,
-1.69445,
-1.849567
],
[
-3.686925,
1.887183,
2.161062
],
[
-0.025318,
-0.110574,
-1.837908
],
[
0.801291,
-0.486236,
-0.331559
],
[
2.470857,
2.039808,
-2.511735
],
[
0.805824,
-2.383953,
0.179108
],
[
2.427777,
-2.042502,
1.675174
],
[
0.153544,
-0.790337,
-1.897096
],
[
1.554174,
-1.343866,
1.194769
],
[
-1.199773,
-2.663356,
-2.772694
],
[
-2.089064,
1.689043,
0.744817
],
[
-1.521433,
2.610867,
1.294513
],
[
0.85302,
0.682775,
1.471454
],
[
-2.355494,
-0.790002,
-1.608429
],
[
-1.248303,
3.251572,
1.136664
],
[
-1.165255,
0.245441,
1.305662
],
[
0.018643,
-2.808733,
3.699098
],
[
-0.962763,
-0.370654,
-0.7712
],
[
0.025406,
1.163874,
-0.658917
],
[
0.02909,
-0.904826,
0.46908
],
[
-2.014624,
1.234575,
-1.447113
],
[
0.204909,
0.053565,
-0.322473
],
[
1.015603,
0.815945,
-2.266815
],
[
0.795583,
0.373454,
1.868853
],
[
0.900532,
-2.190086,
1.277217
],
[
-3.130054,
2.66228,
2.63811
],
[
0.391391,
2.969143,
1.306871
],
[
-1.246267,
-1.418582,
5.143892
],
[
-0.139487,
0.464897,
-0.941491
],
[
-0.638346,
-0.461978,
-0.660144
],
[
-0.867466,
-0.367051,
-0.335587
],
[
-1.203055,
-0.38768,
-1.210709
],
[
0.146787,
-1.118941,
-1.820696
],
[
4.165345,
5.453281,
1.945363
],
[
0.226562,
-0.954253,
-0.161447
],
[
3.619265,
-0.947377,
0.779961
],
[
-0.97416,
-2.037374,
1.221797
],
[
0.066908,
3.496053,
1.367839
],
[
1.294669,
-0.250775,
1.132031
],
[
-1.526215,
-0.211083,
-0.227333
],
[
1.254248,
-0.208273,
0.179792
],
[
2.324511,
0.570007,
0.849125
],
[
0.379258,
-0.092969,
-0.484211
],
[
-3.177036,
-0.490819,
-5.781177
],
[
0.690024,
0.155469,
0.463379
],
[
-0.47125,
-1.40584,
-1.259773
]
] |
[] | null | null | null | null | null | null | 7.132518
| 2.837471
| null |
CO_2318107646288220712158311
|
2318107646288220712158311563415297721803598099632087531402261944635949764027978312900768262456199599759918116131842766631912397876117100002896818418536337
|
3911610344310139592376794951182252824196391320579357571651395457507760061991742779273492287690332651855508940997704481949475388591996900438090249521880537
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.63884,
3.29372,
-0.02231
],
[
0.08169,
7.34505,
1.22
],
[
3.6932,
4.21799,
3.0613
],
[
4.30304,
5.41022,
0.39542
],
[
9.33148,
-0.51629,
9.51346
],
[
9.43551,
9.09915,
5.99948
],
[
8.40413,
5.4778,
-0.29977
],
[
0.78468,
3.84548,
4.086
],
[
2.26939,
8.31587,
6.23962
],
[
8.03101,
3.32858,
7.2325
],
[
1.95247,
9.63287,
0.72031
],
[
6.8199,
0.67868,
2.0606
],
[
9.67194,
1.61554,
1.91064
],
[
6.07007,
7.60381,
0.07825
],
[
0.24919,
7.15004,
4.40279
],
[
5.56026,
3.71765,
5.51813
],
[
0.47737,
2.15144,
6.61563
],
[
3.36648,
1.17846,
5.76307
],
[
3.96698,
6.05637,
7.71384
],
[
4.17091,
1.31328,
2.94606
],
[
2.70515,
7.04351,
7.06158
],
[
9.57307,
2.65163,
7.51179
],
[
9.66924,
7.60847,
2.4452
],
[
5.87938,
1.25411,
3.42047
],
[
7.39794,
6.64265,
-0.24767
],
[
5.18275,
3.96131,
-0.09082
],
[
3.08328,
0.91249,
4.11628
],
[
5.25944,
4.61366,
4.17705
],
[
3.5835,
9.20538,
5.65219
],
[
3.39449,
4.98802,
1.65923
],
[
0.17202,
3.23146,
5.35365
],
[
9.21189,
7.7545,
5.14293
],
[
9.24433,
8.36379,
-0.11973
],
[
6.47796,
1.8576,
0.84415
],
[
2.50817,
3.87215,
4.16771
],
[
0.08583,
3.15351,
2.79781
],
[
0.17103,
5.44429,
4.57844
],
[
8.36707,
0.80579,
2.47501
],
[
1.5657,
8.0675,
0.81377
],
[
1.09452,
0.69526,
2.22119
],
[
6.48475,
8.86676,
0.94091
],
[
3.24242,
5.12153,
8.71918
],
[
4.95507,
4.98178,
6.85775
],
[
8.74424,
-0.51259,
7.97429
],
[
3.6176,
0.36021,
1.66954
],
[
9.87,
5.73035,
0.53063
],
[
4.18666,
2.83891,
2.58739
],
[
7.82999,
4.04176,
0.55794
],
[
4.51145,
2.43471,
5.79697
],
[
0.96565,
9.16001,
6.74221
],
[
9.63671,
0.81035,
5.61267
],
[
8.40796,
4.62486,
8.03142
],
[
0.95148,
-0.28241,
9.6939
],
[
2.16227,
1.88831,
6.66886
],
[
9.15312,
1.43616,
0.29804
],
[
7.0675,
3.27932,
5.8323
],
[
1.70459,
7.68507,
4.79672
],
[
4.92732,
7.24027,
8.69555
],
[
5.0582,
6.67934,
0.99124
],
[
6.87963,
2.73176,
8.32903
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_419"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1271625013938781584634762
|
12716250139387815846347624749568327585720617450076826125525822840464556573124869558714863307103014128302241515634717454571320252006146591809692383760349455
| 2025-04-16T17:08:25
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.383224
|
[
[
-1.387299,
3.72585,
-0.215918
],
[
-2.274698,
-0.72174,
0.34201
],
[
-0.982305,
1.578134,
2.245167
],
[
-0.405183,
-0.19422,
-0.082966
],
[
-0.18431,
0.630571,
-3.22061
],
[
2.67282,
3.141311,
-0.331644
],
[
-2.834328,
1.336594,
1.330441
],
[
4.075409,
-0.756309,
-1.656453
],
[
-1.303782,
1.366069,
-2.19505
],
[
1.912736,
-1.965939,
-3.092142
],
[
-2.212979,
-2.555982,
-1.854492
],
[
1.734538,
-0.661079,
1.502108
],
[
-1.728054,
-1.979277,
-0.071644
],
[
1.872596,
-0.543355,
-0.713756
],
[
-1.36257,
0.2946,
-2.067129
],
[
-2.004099,
3.238373,
-2.677053
],
[
-3.53946,
-4.427215,
4.953429
],
[
1.258728,
0.831255,
0.506121
],
[
0.37205,
-0.738207,
0.66679
],
[
1.058296,
2.884397,
0.517956
],
[
2.092361,
-1.823284,
2.336831
],
[
-0.727739,
-0.167909,
-0.065237
],
[
0.963204,
1.422633,
-0.770325
],
[
-0.676985,
0.756175,
-0.125854
],
[
-0.019872,
-0.451397,
0.632438
],
[
0.644338,
0.292537,
-0.747899
],
[
-2.163318,
-1.5719,
1.320604
],
[
-1.992438,
-1.183566,
-1.090939
],
[
-0.062507,
1.889224,
-1.55664
],
[
-0.029153,
0.5133,
-0.093409
],
[
-0.234083,
3.531627,
-4.093315
],
[
1.794043,
-3.305493,
-1.281899
],
[
-0.803172,
-2.035655,
1.275391
],
[
0.445153,
-1.463788,
-0.104779
],
[
-1.699561,
-0.465832,
0.680491
],
[
-0.827183,
-2.115114,
0.751923
],
[
0.38297,
-0.413713,
2.384475
],
[
0.835588,
0.693487,
-1.298358
],
[
5.476382,
3.231348,
1.039695
],
[
0.658959,
2.413863,
0.331885
],
[
-0.163594,
-0.155481,
0.608618
],
[
1.55454,
0.20109,
1.232788
],
[
0.258862,
-0.11923,
0.158876
],
[
0.398932,
-0.254453,
4.292587
],
[
-1.961412,
-2.104234,
-0.510331
],
[
-1.178524,
0.88664,
0.030875
],
[
1.474119,
-3.444433,
-1.197473
],
[
1.85012,
-0.384695,
-0.37065
],
[
-0.14199,
-0.55813,
1.303682
],
[
-1.945219,
-0.009811,
1.489307
],
[
2.30314,
3.986476,
-0.732802
],
[
-1.326198,
-1.041232,
0.927636
],
[
0.980825,
-0.383176,
1.030992
],
[
2.122331,
-1.756436,
-1.081253
],
[
-1.181153,
2.329724,
1.214142
],
[
-0.929798,
-0.636802,
3.611555
],
[
-1.40683,
0.730996,
-0.690856
],
[
-1.832852,
-0.819933,
-1.088171
],
[
-0.000748,
-0.894121,
-0.83502
],
[
2.34769,
0.203483,
-2.834008
]
] |
[] | null | null | null | null | null | null | 7.527581
| 2.665871
| null |
CO_1225539253568766384812894
|
12255392535687663848128947952314574546180004998118785275110275175802532083972179685477288318988667669642008719689884867012419248736558631952332427781420163
|
6184872718942916140030591837950063790496758638513149091298441201431537545936567905817873761871903109860864095523231887142841615786376203825604754617430361
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.89597,
3.76026,
-0.39864
],
[
0.50688,
7.92513,
0.59668
],
[
4.0254,
4.55339,
2.85152
],
[
4.70701,
6.03969,
0.10993
],
[
-0.29205,
-0.16604,
9.07174
],
[
9.44567,
8.79661,
5.31598
],
[
8.62188,
5.34995,
8.91013
],
[
0.65542,
4.31107,
3.27115
],
[
2.45626,
8.05532,
5.55772
],
[
7.97685,
3.548,
6.88502
],
[
2.37145,
0.42829,
0.64256
],
[
7.02845,
1.16095,
1.10052
],
[
0.03172,
2.11589,
1.39903
],
[
6.14014,
7.56097,
9.20673
],
[
0.24834,
7.20587,
3.6887
],
[
5.56026,
3.71765,
5.51813
],
[
0.37789,
2.12577,
5.50246
],
[
3.35061,
1.19413,
5.33091
],
[
4.32732,
6.25016,
7.21
],
[
4.45294,
1.39107,
2.39392
],
[
3.32482,
6.86789,
6.04573
],
[
9.43563,
2.71932,
6.39459
],
[
-0.00972,
7.80636,
2.15865
],
[
5.99902,
0.79427,
2.34023
],
[
7.53171,
6.65651,
8.97104
],
[
5.52269,
4.67188,
-0.22673
],
[
3.82912,
0.86267,
3.75657
],
[
5.2405,
4.7378,
4.0964
],
[
3.42943,
-0.33035,
6.12981
],
[
4.08809,
5.5954,
1.5776
],
[
0.25864,
3.02419,
4.27551
],
[
8.87628,
7.82337,
4.20628
],
[
9.64522,
8.96945,
-0.71431
],
[
6.49511,
2.6109,
0.59812
],
[
2.37276,
4.69845,
3.30697
],
[
0.51025,
3.68232,
1.69823
],
[
9.80293,
5.59991,
2.80265
],
[
8.55459,
1.4554,
1.77015
],
[
1.88585,
8.37744,
0.04212
],
[
1.15002,
0.82451,
1.71535
],
[
6.94277,
-0.054,
-0.00329
],
[
3.41394,
5.78642,
8.55482
],
[
5.05052,
4.86906,
6.63633
],
[
8.84998,
-0.43533,
7.17446
],
[
3.8468,
1.12125,
0.89722
],
[
0.45256,
6.33881,
-0.00962
],
[
4.03341,
3.02762,
2.49244
],
[
8.07963,
4.83411,
-0.06563
],
[
4.59237,
2.38518,
5.4661
],
[
1.02557,
8.4749,
6.10642
],
[
9.60507,
0.38673,
4.94815
],
[
8.75129,
4.96063,
7.31453
],
[
1.36387,
0.13269,
8.99814
],
[
1.95504,
2.04524,
5.9053
],
[
9.33161,
1.19443,
9.32173
],
[
7.22536,
3.66781,
5.30109
],
[
1.85115,
7.3109,
4.15343
],
[
5.46474,
7.38759,
7.73206
],
[
5.52744,
7.49479,
0.45952
],
[
6.7485,
2.85626,
7.95425
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8166"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1271655056137451766618195
|
12716550561374517666181955533416083579860042505293028183245814812798000750443336632159616062651930061619503073186450791501981927908215485496944121061579660
| 2025-04-16T17:56:28
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.127077
|
[
[
1.418886,
2.655854,
2.687448
],
[
-1.82655,
-0.635046,
-2.769647
],
[
0.733424,
1.015642,
1.786242
],
[
-0.642275,
1.204271,
-0.795924
],
[
-1.618471,
-2.600603,
1.029576
],
[
-0.332138,
2.025721,
-2.119691
],
[
-0.600498,
-2.823528,
0.748983
],
[
-1.59183,
-1.097485,
-1.351764
],
[
2.885018,
1.421116,
-5.534472
],
[
0.24065,
0.873516,
3.506111
],
[
1.736287,
-1.445187,
4.271317
],
[
3.721771,
-0.412566,
-2.445803
],
[
-6.984932,
2.278136,
0.978145
],
[
-0.932585,
-2.494019,
0.3117
],
[
1.351013,
2.286991,
3.936884
],
[
3.251936,
-2.751348,
3.056478
],
[
0.493395,
2.964012,
0.142054
],
[
1.080512,
2.997852,
0.405721
],
[
3.474515,
-2.010104,
4.082894
],
[
-2.561299,
0.823846,
-0.869637
],
[
0.151285,
0.089626,
1.57394
],
[
1.383298,
-1.537513,
-2.423245
],
[
0.231637,
-0.424521,
-0.864141
],
[
-0.342832,
-1.731085,
1.601058
],
[
0.459642,
-0.380797,
0.232421
],
[
-0.98198,
1.125902,
0.509009
],
[
0.499383,
-0.603964,
0.333042
],
[
-3.27862,
0.497771,
-7.763269
],
[
0.498204,
-3.439418,
0.554034
],
[
1.0776,
1.032136,
-2.104866
],
[
0.686589,
0.380653,
2.777458
],
[
0.079917,
-1.487263,
-2.134038
],
[
-0.199405,
1.581755,
-1.107923
],
[
-0.212503,
0.860973,
-0.816536
],
[
4.978524,
-1.014237,
1.28975
],
[
-0.450468,
-0.697179,
-1.426829
],
[
-1.465226,
-0.315025,
0.853429
],
[
-0.154185,
0.637397,
0.198215
],
[
3.744164,
0.838977,
0.749736
],
[
3.982704,
-1.596347,
-0.438025
],
[
0.404577,
1.101595,
0.41532
],
[
0.100933,
0.036734,
-1.682056
],
[
-2.443043,
1.136734,
1.191941
],
[
-0.903809,
0.838308,
1.608215
],
[
-0.287848,
-0.405977,
1.054168
],
[
-2.58258,
0.546802,
-0.106964
],
[
-1.77441,
2.726346,
0.775757
],
[
-0.836209,
0.263546,
-1.598847
],
[
-1.796159,
-1.406337,
-1.035545
],
[
-2.311297,
0.448218,
3.25093
],
[
-0.091391,
-3.650056,
1.282474
],
[
0.636897,
1.569011,
2.354483
],
[
0.442551,
1.876183,
-2.345071
],
[
-0.267126,
0.289301,
-0.632027
],
[
1.777014,
-0.047375,
-1.377852
],
[
-1.130513,
-0.540776,
-2.311538
],
[
-1.582272,
0.182083,
1.060952
],
[
-1.759625,
-0.060986,
-2.078161
],
[
0.481854,
-1.195079,
0.27483
],
[
-0.060207,
-1.790892,
-2.728223
]
] |
[] | null | null | null | null | null | null | 8.441888
| 2.947414
| null |
CO_2094884896845936104676639
|
2094884896845936104676639866749236154472192513850716797022601383952110958525231801619332612051091371940707794288659903038513402675437497737312037158030814
|
2680987512186521896412648944509300653778854660377024272082961598335962068486701027100903000148495110308417943169202247612270493103507619890823942218992137
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.3672,
2.77714,
9.28927
],
[
1.10529,
7.57006,
0.3579
],
[
4.39998,
3.79093,
2.42682
],
[
5.52281,
5.42645,
-0.02567
],
[
0.19603,
-0.47879,
8.76611
],
[
0.23933,
8.49997,
5.3661
],
[
9.08738,
5.2018,
8.46729
],
[
1.20881,
3.71913,
2.81709
],
[
2.96128,
7.80898,
5.16966
],
[
8.45336,
3.09825,
6.42538
],
[
2.81348,
9.68221,
-0.24765
],
[
7.73274,
0.74817,
1.31675
],
[
0.64374,
1.41391,
1.16946
],
[
6.73831,
7.29497,
9.03506
],
[
0.88284,
6.80926,
3.07443
],
[
5.56026,
3.71765,
5.51813
],
[
0.65819,
1.69303,
5.18767
],
[
3.72533,
1.14034,
5.16755
],
[
4.76261,
6.21322,
7.02138
],
[
5.10182,
0.96247,
2.20941
],
[
3.98455,
6.69083,
5.67603
],
[
-0.22191,
2.34804,
6.46266
],
[
0.47739,
7.73803,
1.84403
],
[
6.66899,
0.78236,
2.49577
],
[
8.0003,
6.44039,
8.44457
],
[
5.92299,
3.52919,
9.31346
],
[
4.08656,
1.05147,
3.52817
],
[
5.16579,
4.15405,
4.12973
],
[
3.59586,
-0.34083,
5.70117
],
[
4.75233,
5.03124,
1.45882
],
[
0.46119,
2.58654,
3.74387
],
[
-0.19612,
7.3555,
4.34838
],
[
-0.16216,
8.02333,
9.31702
],
[
7.62686,
2.12632,
0.47603
],
[
2.73441,
3.92904,
2.52167
],
[
0.7957,
3.00466,
1.43012
],
[
0.79777,
5.27393,
2.75742
],
[
9.34564,
0.62323,
1.67618
],
[
2.54019,
8.07875,
0.01603
],
[
1.88587,
0.58845,
1.48146
],
[
7.29168,
9.25303,
-0.19448
],
[
4.18951,
5.43674,
8.55558
],
[
5.84514,
5.04836,
6.4094
],
[
9.56263,
8.82568,
6.374
],
[
4.42196,
0.3252,
0.74998
],
[
0.6769,
5.55571,
9.45985
],
[
5.17659,
2.49945,
1.73195
],
[
8.91592,
4.60408,
-0.23126
],
[
4.82988,
2.28055,
5.95758
],
[
1.62313,
7.83964,
5.86664
],
[
0.26263,
0.19664,
4.91631
],
[
9.03882,
4.57281,
6.84899
],
[
1.83696,
-0.44423,
8.7899
],
[
2.26646,
1.79902,
5.56123
],
[
9.5217,
0.67899,
9.21876
],
[
7.17454,
3.23078,
5.56193
],
[
2.53498,
7.25376,
3.56259
],
[
5.74826,
7.38839,
7.7511
],
[
6.31993,
6.88538,
0.23683
],
[
7.93428,
2.47304,
7.8801
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6268"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1273010684383743982010035
|
12730106843837439820100355566143568807891475903696985016486429950796333882354864586544467212071031886549820219665364586688865353820415891246224264494951878
| 2025-04-17T18:48:22
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.126983
|
[
[
0.6291,
0.340152,
0.030165
],
[
0.658328,
-1.53237,
3.562349
],
[
1.813424,
-0.69291,
1.185321
],
[
-1.672719,
0.329415,
0.991209
],
[
-1.339486,
-1.596487,
-0.301159
],
[
0.70499,
-2.598825,
-1.287709
],
[
-0.955119,
-0.765101,
-1.683973
],
[
-1.453931,
3.818857,
-0.760135
],
[
-0.547388,
1.495895,
1.958145
],
[
1.531302,
-0.696255,
-2.382592
],
[
-4.133377,
-1.806959,
-1.154731
],
[
3.371629,
-6.995361,
5.139252
],
[
1.133799,
0.1238,
0.890327
],
[
1.069418,
2.674118,
-0.551125
],
[
-0.911315,
-3.646973,
-2.996725
],
[
-1.061155,
1.900792,
-3.993429
],
[
-2.226515,
-0.649724,
2.403499
],
[
-3.111449,
-2.689313,
0.050421
],
[
-2.122087,
-1.805984,
-2.506992
],
[
1.039941,
-0.62311,
-0.193067
],
[
1.839886,
0.731782,
2.662922
],
[
0.288371,
0.572511,
0.298562
],
[
0.038719,
1.441316,
-2.223001
],
[
0.040479,
0.653126,
-1.651292
],
[
-3.687642,
-0.254563,
1.906114
],
[
2.891419,
-2.046754,
-0.428263
],
[
-0.332418,
-0.0579,
0.928775
],
[
0.117213,
-1.097503,
-0.965567
],
[
0.322803,
1.728371,
1.614136
],
[
1.685643,
-1.176172,
1.683519
],
[
0.949406,
-1.365833,
1.191609
],
[
0.688489,
2.921665,
2.916651
],
[
1.008121,
2.573002,
-1.481536
],
[
-0.953229,
7.198344,
-5.19752
],
[
-0.688374,
-0.868363,
-0.450824
],
[
-0.127415,
-0.389896,
0.614104
],
[
0.827984,
-1.267815,
0.433526
],
[
-1.770133,
0.466848,
-0.314478
],
[
-0.978706,
0.140708,
-2.193046
],
[
-1.819116,
0.884558,
0.393667
],
[
-0.936885,
-0.399324,
-0.095428
],
[
-1.181085,
2.274529,
-2.902973
],
[
1.722437,
-0.517752,
-0.285575
],
[
-0.584704,
0.359344,
1.676888
],
[
4.071431,
1.432668,
0.791805
],
[
1.401356,
1.500111,
-0.189391
],
[
-1.426656,
2.606197,
1.465696
],
[
-2.148432,
-1.959489,
-1.705086
],
[
0.811958,
-0.147605,
0.87326
],
[
1.239253,
1.479077,
-0.665512
],
[
2.013993,
-0.909456,
-0.431829
],
[
1.671488,
3.322444,
3.158782
],
[
1.690345,
-0.24644,
1.316972
],
[
-0.511381,
-2.046812,
-2.59012
],
[
0.116533,
-0.281635,
-0.935899
],
[
-1.695096,
0.861363,
0.657214
],
[
-0.21519,
-0.797076,
-2.695443
],
[
0.866018,
-0.958551,
1.560578
],
[
2.572375,
0.748759,
-0.851648
],
[
-2.261653,
-1.673087,
3.699576
]
] |
[] | null | null | null | null | null | null | 9.312082
| 2.840638
| null |
CO_8921878247902403448209825
|
8921878247902403448209825300578188756592574505161810242888020329299226487538359788967581523669717478604111314164551668821275506346010998440025474883891934
|
9701352802326392498107326232083751049371124865938295743021463123751523752510295818283306532521353514967135375974151278019474711822459340525070927496120021
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.63839,
2.97046,
9.1206
],
[
0.77954,
7.67962,
0.18454
],
[
4.10834,
4.27358,
2.42927
],
[
4.88969,
5.61052,
-0.08924
],
[
-0.09291,
-0.37187,
8.64214
],
[
-0.26089,
8.96531,
5.17829
],
[
8.75651,
4.9791,
8.61044
],
[
1.02494,
3.9286,
2.69733
],
[
2.58518,
7.95991,
5.07915
],
[
8.16395,
3.0802,
6.36623
],
[
2.56539,
0.04504,
0.38247
],
[
7.24059,
0.8106,
0.8103
],
[
0.11365,
1.72013,
1.00271
],
[
6.45924,
7.01015,
8.84051
],
[
0.51737,
7.1145,
3.28916
],
[
5.56026,
3.71765,
5.51813
],
[
0.63106,
2.05566,
4.9814
],
[
3.64115,
1.40951,
4.90353
],
[
4.28066,
6.2031,
7.20814
],
[
4.67596,
1.36822,
1.93781
],
[
3.25464,
6.68615,
5.87582
],
[
9.42423,
2.23758,
5.76497
],
[
0.3085,
7.65499,
1.78766
],
[
6.17013,
0.64626,
2.14743
],
[
7.90216,
6.32225,
8.10836
],
[
5.15867,
3.70747,
9.30167
],
[
3.76245,
1.33611,
3.26918
],
[
4.93611,
4.50038,
3.93719
],
[
3.32926,
9.37744,
4.53248
],
[
3.85249,
5.40514,
1.16666
],
[
0.2018,
3.01132,
3.73644
],
[
9.18947,
7.5399,
3.69974
],
[
9.49534,
7.95785,
8.76128
],
[
6.85232,
1.98979,
0.00159
],
[
2.6136,
4.05782,
3.00342
],
[
0.59415,
3.29239,
1.22444
],
[
0.3547,
5.46468,
2.92645
],
[
8.86121,
0.99294,
1.43418
],
[
2.37304,
8.24724,
0.41515
],
[
1.53832,
0.88745,
1.30946
],
[
7.27451,
9.10044,
-0.51608
],
[
3.60874,
5.49332,
8.5885
],
[
4.83641,
4.77325,
6.54485
],
[
9.08364,
9.21586,
6.24853
],
[
3.95204,
0.60734,
0.64294
],
[
0.48298,
6.05892,
-0.2242
],
[
4.85966,
2.91831,
1.55127
],
[
8.29414,
4.61225,
-0.18203
],
[
4.82869,
2.24809,
5.52385
],
[
1.06576,
8.1532,
5.83492
],
[
-0.07139,
0.52222,
4.76262
],
[
8.95859,
4.17592,
7.13585
],
[
1.52678,
-0.27988,
8.70317
],
[
2.22672,
2.2409,
5.61995
],
[
9.30498,
0.91379,
8.98089
],
[
7.18643,
3.45194,
5.09765
],
[
2.04013,
7.28575,
3.78254
],
[
5.39561,
7.34969,
7.49897
],
[
5.89063,
6.8559,
0.13872
],
[
6.9726,
2.81316,
7.42248
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9262"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1272672967120867090054489
|
12726729671208670900544899248478608229182124083945294795781236064623306418316432261630081517914532822713088732985512250320042527973108058588648294643901230
| 2025-04-16T18:13:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.076058
|
[
[
-0.815972,
-6.108225,
2.607384
],
[
2.758395,
0.208303,
0.969631
],
[
0.427489,
3.984276,
2.361021
],
[
2.031017,
0.600103,
-2.485626
],
[
0.612538,
1.416307,
-0.219261
],
[
-1.721267,
-0.598458,
2.87701
],
[
-0.502189,
-5.47595,
-0.598302
],
[
-2.281474,
2.808265,
4.475586
],
[
3.417683,
1.422195,
4.420319
],
[
-1.714529,
1.174579,
-0.479594
],
[
-2.146661,
-0.037434,
1.085101
],
[
-2.016741,
2.412549,
0.32978
],
[
1.268559,
-1.902132,
-0.232908
],
[
1.192324,
2.202939,
0.497697
],
[
-0.416425,
1.99403,
1.721631
],
[
-0.34314,
0.570891,
0.344288
],
[
-0.817918,
-0.335474,
1.377858
],
[
-2.30965,
1.102753,
3.427934
],
[
0.787383,
0.039978,
2.227791
],
[
1.143792,
-1.835201,
-0.874259
],
[
-1.374036,
0.141184,
-2.17487
],
[
3.699336,
-1.255804,
-1.421464
],
[
-0.975905,
-0.607659,
-0.267307
],
[
1.80146,
-2.420834,
-0.631597
],
[
-1.770555,
2.569364,
-0.213773
],
[
-2.382521,
1.719563,
0.237268
],
[
1.061308,
-2.182728,
-5.008613
],
[
-0.112435,
1.22833,
-1.836162
],
[
-1.594473,
0.433723,
-2.131058
],
[
-0.429985,
0.909817,
0.831961
],
[
-0.220179,
-1.058926,
0.648352
],
[
2.219368,
-0.448683,
-1.066533
],
[
-0.418765,
0.765811,
0.692587
],
[
-0.414287,
1.491528,
-2.921272
],
[
-1.804719,
1.136257,
0.719778
],
[
-1.498083,
-0.594061,
-4.086023
],
[
2.872552,
-0.570052,
-1.749294
],
[
-0.314779,
-0.992778,
0.133457
],
[
-0.646326,
1.233609,
-0.483656
],
[
0.258983,
-0.536602,
0.84411
],
[
2.528127,
-1.292606,
0.412139
],
[
0.054031,
-0.683545,
0.270534
],
[
-0.876059,
-0.53491,
-2.238039
],
[
-0.031885,
-0.102542,
-2.90091
],
[
-1.396299,
1.34909,
1.852918
],
[
0.179399,
1.118041,
0.479487
],
[
1.34637,
-1.930662,
-3.190524
],
[
4.788306,
4.576808,
-0.459875
],
[
-1.046539,
-2.313388,
2.416344
],
[
-1.119322,
-0.92142,
-3.304312
],
[
2.324937,
-0.038962,
1.573012
],
[
-0.66847,
0.204256,
1.274407
],
[
0.591562,
-0.328873,
0.119003
],
[
-1.726793,
-0.033595,
0.691299
],
[
-0.206404,
-1.368472,
-0.145525
],
[
2.198104,
0.339912,
-0.187683
],
[
-0.431143,
0.635409,
-0.852861
],
[
-1.452338,
-1.02535,
-0.455307
],
[
-2.004269,
-2.122832,
1.301812
],
[
0.415829,
-0.140684,
-0.609552
]
] |
[] | null | null | null | null | null | null | 6.691388
| 2.745826
| null |
CO_1279284624942641224070405
|
12792846249426412240704050519657719252829080630287987339706646026480598079395865183395761662710783530940999160592904134507625606803739719194886074336988749
|
6076775148124077965306901202859043633267171876468088463247771246292275139699907807962856330070464950551230901813940284115208297130552626771828482434337804
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.1201,
3.1814,
9.18863
],
[
1.21706,
7.56101,
0.10949
],
[
4.52662,
4.10337,
2.58761
],
[
5.34962,
5.83242,
0.09702
],
[
0.55782,
-0.44194,
8.56205
],
[
0.21873,
8.90256,
5.02004
],
[
9.05614,
5.23942,
8.55061
],
[
1.41835,
3.7971,
2.69799
],
[
2.87867,
7.77335,
5.00073
],
[
8.33725,
3.03244,
6.54668
],
[
3.17252,
9.70542,
-0.27634
],
[
7.84282,
0.89861,
0.97582
],
[
0.67374,
1.79549,
0.80734
],
[
6.75947,
7.33412,
8.92772
],
[
0.68969,
6.66499,
3.15506
],
[
5.56026,
3.71765,
5.51813
],
[
0.65013,
1.7503,
4.899
],
[
3.96671,
0.95072,
5.08349
],
[
4.83813,
6.23988,
7.14559
],
[
5.17839,
1.27004,
2.19448
],
[
3.72844,
6.91387,
6.23646
],
[
9.37151,
2.20286,
5.69098
],
[
0.93436,
7.52812,
1.76564
],
[
6.77426,
1.09727,
2.33303
],
[
8.208,
6.49691,
8.86287
],
[
6.14982,
4.45748,
-0.45945
],
[
4.50758,
1.21077,
3.67902
],
[
5.15526,
4.41717,
4.1017
],
[
4.16726,
9.15714,
5.17197
],
[
4.67625,
5.28531,
1.44243
],
[
0.73467,
2.9471,
3.86501
],
[
9.63131,
7.47229,
3.89434
],
[
0.15931,
8.00162,
8.92481
],
[
7.60913,
2.44853,
0.5215
],
[
2.98815,
3.80368,
2.78634
],
[
0.99292,
3.26609,
1.35132
],
[
0.18367,
5.14174,
3.16976
],
[
9.48072,
0.96136,
1.26015
],
[
2.83208,
8.08323,
0.17418
],
[
2.13376,
0.98571,
1.03931
],
[
7.0821,
9.54739,
-0.58248
],
[
4.16453,
5.90851,
8.66763
],
[
5.58449,
4.82296,
6.80814
],
[
9.61653,
9.08925,
6.32062
],
[
4.76974,
0.28957,
0.76207
],
[
0.59324,
5.48558,
9.40634
],
[
5.04213,
2.82509,
1.98868
],
[
8.69815,
4.58085,
-0.32561
],
[
4.48713,
2.52991,
5.54233
],
[
1.73692,
8.65606,
5.79702
],
[
9.79817,
0.26645,
4.11969
],
[
9.05752,
4.49381,
7.01264
],
[
2.23764,
-0.35492,
8.65069
],
[
2.29667,
1.27694,
5.03315
],
[
0.08174,
1.12008,
9.11132
],
[
7.01878,
3.11144,
5.5064
],
[
2.25334,
6.71698,
3.94953
],
[
6.11961,
7.32035,
7.44948
],
[
6.46996,
7.13983,
0.25901
],
[
7.4597,
2.41649,
7.8087
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_818"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1272610058193825352204645
|
12726100581938253522046450727958928356943560489462594677930497110176314447851712346695264908577469209863170124529583584396944519802071444368163778326992030
| 2025-04-16T15:45:35
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.692111
|
[
[
3.571283,
1.748437,
-1.464649
],
[
2.53518,
-1.073103,
3.990919
],
[
3.512313,
-1.615051,
1.859505
],
[
-1.844385,
-4.275591,
0.680824
],
[
-0.790698,
-2.225705,
1.120422
],
[
0.901727,
2.467485,
0.703717
],
[
-0.486625,
3.528816,
2.983905
],
[
-5.098083,
0.717951,
1.610143
],
[
-3.592504,
-2.5308,
1.099289
],
[
-0.913326,
3.225249,
1.997643
],
[
1.91377,
0.315086,
-0.198506
],
[
-0.809903,
0.677732,
-0.022975
],
[
-3.359332,
1.575417,
4.769538
],
[
4.082548,
2.116216,
-0.399255
],
[
1.036902,
-1.576158,
-1.384207
],
[
-0.914994,
-0.461495,
-1.83465
],
[
-0.021035,
1.310043,
-1.9956
],
[
-0.55972,
-1.795035,
1.924243
],
[
0.075466,
1.051273,
-0.430187
],
[
1.872136,
-6.327003,
0.339401
],
[
0.250605,
-1.45771,
1.80102
],
[
1.829689,
1.378691,
0.344099
],
[
-0.543988,
0.969487,
-1.722062
],
[
-0.612452,
0.463159,
1.512581
],
[
-2.173004,
-0.515003,
0.543636
],
[
0.248142,
1.336316,
1.578378
],
[
0.206013,
0.124579,
-0.030162
],
[
0.005603,
0.103352,
2.585196
],
[
3.245966,
5.579976,
-1.526743
],
[
0.053884,
0.527786,
-1.903259
],
[
1.938913,
-2.336917,
0.286521
],
[
-1.530617,
0.103259,
1.810826
],
[
0.724068,
2.241069,
-2.612721
],
[
-0.402272,
-1.911733,
-0.147135
],
[
-0.836835,
0.098957,
0.270895
],
[
0.595676,
-0.549653,
0.052643
],
[
1.723568,
1.235917,
0.583616
],
[
0.291649,
1.820596,
-1.291807
],
[
-0.340002,
1.450857,
-2.952514
],
[
4.856649,
-1.833471,
-0.267934
],
[
-1.828089,
0.471926,
-0.362785
],
[
1.028114,
1.380405,
-2.450969
],
[
0.394986,
-1.075251,
-2.179206
],
[
-0.325238,
-0.065235,
2.772294
],
[
-3.79414,
-0.801764,
-0.810316
],
[
-0.269675,
-1.054193,
-0.693465
],
[
0.348343,
5.122469,
-1.228526
],
[
-1.880752,
-3.129006,
-0.349665
],
[
-0.884187,
-0.696117,
-0.937094
],
[
0.264257,
-2.100669,
-0.582138
],
[
0.875372,
-1.911476,
-2.86263
],
[
0.261486,
-2.226009,
-4.20217
],
[
-0.747425,
-1.728448,
1.544923
],
[
-0.340167,
-0.192911,
-0.402141
],
[
-0.895455,
0.18696,
-4.510071
],
[
-0.315763,
0.380037,
-0.176916
],
[
0.719673,
1.029177,
1.01264
],
[
-1.786444,
-0.480831,
1.407411
],
[
1.990012,
1.265662,
-1.215784
],
[
-3.474035,
-0.075257,
1.936278
]
] |
[] | null | null | null | null | null | null | 6.633504
| 2.96037
| null |
CO_6083578800622549631284396
|
6083578800622549631284396640748202064015240901144506740435229804327786155246739482291956337853824489703596455877655311965112789077998825299849762151346053
|
2930808953771564291156405745293993613941201142741888781685485491686153127094261010372754065329442422265771223759324289646884128262311882709347439676075625
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.30798,
3.07307,
9.36505
],
[
1.09493,
7.65289,
0.02438
],
[
4.36479,
4.39705,
2.47405
],
[
5.51298,
5.88537,
0.04586
],
[
0.54258,
-0.26914,
8.47537
],
[
0.28213,
8.71859,
5.02587
],
[
9.22682,
5.07474,
8.42087
],
[
1.32091,
3.75892,
2.63688
],
[
3.13089,
7.86638,
4.83151
],
[
8.46205,
3.00334,
6.46536
],
[
2.82394,
0.08479,
0.56521
],
[
7.87416,
0.70466,
0.89616
],
[
0.46888,
1.49193,
0.97871
],
[
6.86971,
7.10722,
8.82958
],
[
0.84911,
6.67994,
3.03765
],
[
5.56026,
3.71765,
5.51813
],
[
0.79265,
1.84188,
5.19434
],
[
3.94586,
1.12254,
4.80178
],
[
4.57166,
6.09383,
7.27298
],
[
5.03255,
1.51594,
1.89315
],
[
3.80762,
6.93669,
6.01083
],
[
9.61443,
2.12088,
5.91162
],
[
0.66095,
7.23646,
1.56128
],
[
6.52795,
0.72899,
1.77252
],
[
8.42169,
6.55843,
8.42341
],
[
5.84132,
3.83732,
9.23173
],
[
4.13996,
1.0669,
3.21713
],
[
5.03434,
4.39324,
3.9884
],
[
4.02675,
9.06563,
4.54835
],
[
4.96173,
5.59345,
1.61162
],
[
0.64546,
3.14283,
4.0938
],
[
-0.08717,
7.63792,
3.90771
],
[
0.07518,
8.35589,
9.25061
],
[
7.86327,
2.42843,
0.48914
],
[
2.84549,
4.04376,
2.29745
],
[
0.53906,
3.08518,
1.38742
],
[
0.3659,
5.11831,
2.84213
],
[
9.3419,
0.52802,
1.5887
],
[
2.65255,
8.26733,
0.61834
],
[
1.76418,
0.91855,
1.59658
],
[
7.79798,
9.18926,
-0.66799
],
[
3.91871,
5.64497,
8.88619
],
[
5.00304,
4.60688,
6.80711
],
[
-0.2689,
8.95384,
6.55631
],
[
4.44204,
0.70592,
0.63901
],
[
0.76263,
5.73682,
9.08488
],
[
5.13789,
2.99528,
2.03176
],
[
8.88087,
4.97225,
-0.20015
],
[
4.97111,
2.15542,
5.6391
],
[
1.85395,
8.7612,
5.44741
],
[
-0.00982,
0.45279,
5.05653
],
[
8.96437,
4.5454,
7.01252
],
[
2.171,
0.03048,
8.74613
],
[
2.44796,
1.63575,
5.37321
],
[
-0.10965,
0.93422,
9.37636
],
[
7.17179,
3.37502,
5.53099
],
[
2.40811,
6.80443,
3.65749
],
[
6.03738,
6.95603,
7.40637
],
[
6.44694,
7.12116,
0.27841
],
[
8.18817,
2.42859,
7.94532
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3840"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1273195193379176816837068
|
12731951933791768168370689127074401954736734659266370515656467060520785286281129229621474692920671166995488068144056574788857013534863679449443318854872959
| 2025-04-17T18:16:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.845742
|
[
[
1.439693,
0.80332,
1.552356
],
[
1.659919,
3.307822,
-1.533097
],
[
-0.180002,
0.097389,
-2.9777
],
[
-3.954971,
2.442799,
-0.844919
],
[
-2.205043,
-1.835302,
3.559147
],
[
4.78414,
3.396048,
-0.297316
],
[
1.587804,
2.812784,
2.669455
],
[
3.184016,
-5.401095,
1.22086
],
[
-0.698741,
-0.650433,
-0.562004
],
[
0.99065,
-3.41883,
-1.805503
],
[
0.678883,
1.733927,
-0.525867
],
[
0.434356,
-1.715565,
-3.627388
],
[
2.161874,
0.605201,
-0.207571
],
[
2.444418,
-0.364254,
1.859135
],
[
0.868806,
3.588481,
-2.587172
],
[
-1.705613,
-0.041149,
3.126353
],
[
-0.689855,
-1.168588,
-3.941737
],
[
2.480266,
0.388389,
-0.363205
],
[
-2.769217,
-0.984108,
-2.677188
],
[
-2.243222,
0.189476,
-3.646324
],
[
-1.431447,
0.039523,
0.962129
],
[
-2.355509,
2.054998,
1.545466
],
[
0.679213,
-0.606219,
0.646107
],
[
-2.039338,
0.795124,
3.558378
],
[
-0.885379,
-0.897268,
-0.307924
],
[
2.249811,
-3.133663,
-0.551965
],
[
-0.255385,
-1.279597,
0.528598
],
[
2.241174,
-1.01845,
2.591605
],
[
-0.852512,
0.060255,
-0.384279
],
[
2.340155,
-1.4862,
-1.422075
],
[
0.163926,
0.316983,
0.696173
],
[
-1.753679,
-2.15067,
0.083384
],
[
0.46519,
1.377509,
-0.092528
],
[
-0.129758,
-3.423503,
1.410025
],
[
-4.0471,
2.049598,
2.240406
],
[
-1.280792,
-0.665191,
-0.987616
],
[
-1.691583,
-0.441887,
0.802226
],
[
-2.590031,
-0.207154,
0.807585
],
[
-3.244552,
-1.662564,
1.071696
],
[
-0.914397,
-1.430252,
-0.480556
],
[
2.007439,
3.094324,
0.288025
],
[
1.036838,
2.238801,
0.444609
],
[
-0.092103,
-2.092312,
-1.648314
],
[
-0.361448,
-1.924455,
-3.49451
],
[
2.951789,
2.718875,
1.764281
],
[
-0.870167,
-1.710924,
-0.737772
],
[
2.285288,
-0.831129,
0.443553
],
[
-1.173692,
-0.122349,
-2.144547
],
[
0.203072,
1.75186,
-0.218155
],
[
-2.365399,
0.093362,
0.795393
],
[
-0.60643,
0.043518,
0.801074
],
[
0.540754,
0.6861,
-1.789478
],
[
2.139066,
-0.168408,
-0.393023
],
[
1.122406,
-0.239735,
0.722539
],
[
0.604565,
0.773826,
0.688673
],
[
-1.074692,
1.290508,
-0.008566
],
[
1.676088,
1.577617,
0.950941
],
[
0.514007,
0.985393,
0.74018
],
[
-0.872313,
-0.767717,
0.21274
],
[
-0.583062,
0.504704,
1.472108
]
] |
[] | null | null | null | null | null | null | 6.38751
| 2.825405
| null |
CO_4607443681025012484351625
|
4607443681025012484351625201391669828194149306371638016763411701096801893420026787727073157341672156311219951423671570855929528786371155301904574969591761
|
7863216770357121938511287057960587457168951292342588787333193532936062480113152783553132107845676895871040848482832873689209730092752311489949978227906482
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.61086,
3.4885,
-0.12858
],
[
0.08033,
7.4211,
1.74261
],
[
3.55522,
4.06639,
3.09933
],
[
4.46985,
5.56147,
0.71851
],
[
0.07364,
0.28279,
0.17264
],
[
-0.26232,
8.83463,
6.82441
],
[
8.40096,
5.58261,
-0.09737
],
[
0.55768,
4.04182,
4.04685
],
[
2.65625,
8.0618,
6.10433
],
[
7.83714,
3.46019,
7.3601
],
[
1.72681,
9.53204,
1.4877
],
[
6.86213,
0.97758,
1.84086
],
[
9.66609,
1.81142,
1.95375
],
[
6.15911,
7.81245,
-0.068
],
[
0.11326,
6.94762,
4.7288
],
[
5.56026,
3.71765,
5.51813
],
[
0.41117,
2.07569,
6.61671
],
[
3.2783,
1.37943,
6.03915
],
[
4.50037,
5.96458,
7.72254
],
[
4.07692,
1.22453,
3.0464
],
[
3.78738,
6.90137,
6.44424
],
[
9.32211,
2.53969,
7.24656
],
[
9.46075,
7.38863,
2.87769
],
[
5.68406,
1.11248,
2.82984
],
[
7.63567,
7.03578,
0.02782
],
[
5.28229,
4.29317,
0.39758
],
[
3.30101,
1.47352,
4.41636
],
[
4.85618,
4.31441,
4.05114
],
[
3.52195,
-0.22387,
6.46197
],
[
3.35576,
5.41445,
2.04907
],
[
0.11841,
2.8403,
5.13186
],
[
9.21889,
7.73839,
5.39201
],
[
9.54499,
8.63143,
0.35574
],
[
6.66374,
2.17343,
0.70086
],
[
2.24079,
3.79186,
3.88113
],
[
-0.04561,
3.48656,
2.6705
],
[
0.2191,
5.40028,
4.69905
],
[
8.37243,
1.04713,
2.51217
],
[
1.75254,
7.92526,
1.67955
],
[
1.05102,
1.08998,
2.80825
],
[
6.20608,
9.22975,
0.62783
],
[
3.5633,
5.06834,
8.84029
],
[
5.47048,
5.00779,
6.79861
],
[
9.01643,
-0.49008,
8.32588
],
[
3.36977,
-0.10898,
2.25101
],
[
9.89292,
6.00092,
0.57032
],
[
3.54824,
2.65586,
2.22087
],
[
7.82469,
4.35778,
0.78571
],
[
4.74235,
2.28433,
6.16278
],
[
1.43347,
8.37519,
7.14868
],
[
0.13906,
0.43688,
6.43564
],
[
8.21296,
4.70097,
8.27975
],
[
1.60777,
0.25738,
0.43051
],
[
2.02887,
2.18254,
6.72814
],
[
9.39127,
1.5817,
0.32601
],
[
7.21906,
3.35631,
5.78656
],
[
1.68423,
7.34395,
4.83388
],
[
5.3511,
7.17059,
8.30989
],
[
5.24108,
6.9586,
0.96222
],
[
6.70166,
2.63415,
8.22392
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1033"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1273744649356633608695913
|
12737446493566336086959130961001244004125629390300593776637099188947751733869833297798920754635408409185659574435760862793672975339373389648005659324395408
| 2025-04-16T16:08:11
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.322987
|
[
[
1.271942,
-3.356773,
-1.953332
],
[
-0.716414,
1.838618,
0.845786
],
[
-2.285802,
1.384059,
-2.73518
],
[
-1.196934,
-2.234073,
-3.224326
],
[
-3.220442,
2.586295,
-3.489819
],
[
1.829948,
-2.146903,
-3.00988
],
[
-3.621049,
1.353332,
4.033273
],
[
1.119577,
-4.56538,
1.764744
],
[
0.010603,
1.214329,
-3.297056
],
[
0.225291,
-4.072284,
-0.738942
],
[
-1.599776,
0.059499,
-0.156887
],
[
1.670079,
-0.876773,
-0.090248
],
[
-0.476738,
-5.209935,
2.150021
],
[
-3.676168,
2.306206,
0.591517
],
[
0.11314,
-0.123486,
-0.707329
],
[
-2.616143,
0.527722,
3.779282
],
[
-1.697021,
-1.259641,
2.008131
],
[
-2.624047,
-3.290591,
-0.854081
],
[
0.423487,
2.327418,
0.008666
],
[
4.149175,
-2.198544,
-3.964687
],
[
2.317274,
-3.153256,
1.861233
],
[
0.274905,
0.897867,
0.358877
],
[
0.172432,
-0.689003,
-0.59236
],
[
-1.045439,
0.146718,
0.330448
],
[
7.372338,
-4.690006,
-0.722156
],
[
-3.966087,
2.553938,
0.863972
],
[
0.378676,
0.192253,
4.232092
],
[
0.555781,
0.578141,
0.283685
],
[
-1.40867,
0.658271,
0.230023
],
[
0.310464,
-1.985082,
2.675408
],
[
1.39455,
1.668902,
-2.073241
],
[
0.892288,
0.891432,
2.971665
],
[
-0.622761,
-1.981524,
1.12107
],
[
-0.612247,
-1.881349,
1.055565
],
[
0.995242,
0.634,
1.055417
],
[
-1.340586,
-0.251884,
-1.294501
],
[
-1.999138,
5.005418,
0.712634
],
[
-0.181225,
2.395759,
-0.304577
],
[
0.559718,
-1.978799,
-0.51733
],
[
-1.792201,
2.178475,
-0.563054
],
[
-0.237268,
1.06353,
0.63093
],
[
0.818776,
1.063909,
-0.205859
],
[
-0.560768,
0.105919,
-1.246981
],
[
-2.027157,
-0.272877,
4.485572
],
[
1.754799,
-0.335365,
2.650978
],
[
0.207065,
0.989032,
-0.982117
],
[
0.686229,
2.895067,
-0.336442
],
[
2.704884,
1.052864,
-0.180723
],
[
1.888512,
1.632442,
-0.201044
],
[
-0.413701,
-0.178177,
-0.133408
],
[
0.139659,
1.17535,
-1.346752
],
[
0.935892,
1.52778,
-1.561454
],
[
2.082421,
0.557602,
-0.73904
],
[
1.530788,
-0.390031,
-1.116049
],
[
0.278797,
0.344575,
-1.551275
],
[
0.313885,
0.301696,
-1.548663
],
[
1.665496,
0.185395,
1.204828
],
[
-2.455262,
-1.64665,
-2.216909
],
[
1.416362,
2.387534,
0.274022
],
[
-0.066587,
2.083039,
1.467961
]
] |
[] | null | null | null | null | null | null | 8.767499
| 2.996302
| null |
CO_1486725861074821284665940
|
148672586107482128466594017897671654291931016903037853270269429061169484694598386651405115607568318350300124911868996293826372226348094150345612832611117
|
1325117321108744774357011020950113529084023416945578154828546560341073752522849502562249292831329863096499376442201139467254853643117072855080286534533960
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.1329,
3.44383,
-0.12812
],
[
0.86822,
7.26245,
0.99163
],
[
3.93518,
4.17789,
3.03479
],
[
4.94263,
5.64818,
0.60415
],
[
-0.21338,
8.99056,
9.09604
],
[
9.6548,
8.79356,
5.72807
],
[
9.10674,
5.42419,
-0.46931
],
[
0.8385,
4.00434,
3.49362
],
[
2.4706,
8.06847,
6.00825
],
[
8.02385,
3.19429,
7.19146
],
[
2.29186,
9.64756,
0.72819
],
[
7.00989,
0.89034,
1.78559
],
[
-0.00661,
1.67721,
1.90697
],
[
6.70046,
7.69657,
-0.00806
],
[
0.24601,
6.99191,
3.95581
],
[
5.56026,
3.71765,
5.51813
],
[
0.43771,
1.98059,
5.88134
],
[
3.35225,
1.33488,
5.68766
],
[
4.42583,
6.00135,
7.75729
],
[
4.04705,
1.28463,
2.79575
],
[
3.40606,
7.10036,
6.80287
],
[
9.2928,
2.31483,
6.63783
],
[
0.10864,
7.55343,
2.4232
],
[
5.7529,
0.89809,
2.86543
],
[
7.73657,
6.62811,
-0.20884
],
[
6.01532,
4.47558,
0.03741
],
[
3.02152,
0.99789,
3.93462
],
[
5.16885,
4.29085,
4.06504
],
[
3.53219,
-0.31041,
6.16431
],
[
3.84867,
5.29349,
1.72086
],
[
0.11067,
2.88297,
4.6266
],
[
9.04818,
7.67254,
4.40778
],
[
0.08478,
8.04342,
-0.29371
],
[
6.87432,
2.20195,
0.81269
],
[
2.42745,
4.22834,
3.66164
],
[
0.75681,
3.08668,
2.16371
],
[
0.08369,
5.28499,
3.77655
],
[
8.61631,
0.89048,
2.40234
],
[
2.28906,
8.07382,
1.13199
],
[
1.23814,
0.44403,
2.30239
],
[
7.00102,
9.20526,
0.42659
],
[
3.66443,
5.25911,
9.05147
],
[
5.13916,
4.82339,
6.81822
],
[
9.08131,
9.14737,
7.11839
],
[
3.69313,
0.69705,
1.19269
],
[
0.55323,
5.6735,
0.65068
],
[
3.97238,
2.75598,
2.31006
],
[
8.41808,
4.1953,
0.42808
],
[
4.58045,
2.32344,
5.77158
],
[
1.09072,
8.31436,
6.75952
],
[
0.09672,
0.37214,
5.76897
],
[
8.58863,
4.4628,
7.94912
],
[
1.38463,
-0.45973,
9.68041
],
[
1.98922,
2.04508,
6.41777
],
[
9.50716,
0.96076,
0.12535
],
[
7.069,
3.46349,
5.92017
],
[
1.7123,
7.38522,
4.53827
],
[
5.54246,
7.17865,
8.47365
],
[
5.6433,
6.94902,
1.09105
],
[
7.09828,
2.24506,
8.20792
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3411"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7235816652565531819446934
|
7235816652565531819446934541532048783219841695111114467119694738072120082060295700290799622945325008746469478093550599608467173647459017324132340035454509
| 2025-04-16T17:39:39
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.89773
|
[
[
-1.41665,
-0.900479,
-1.384276
],
[
2.072141,
1.906483,
1.969748
],
[
-2.095552,
2.312548,
-0.063141
],
[
-0.104626,
1.621304,
-0.589197
],
[
2.241242,
1.633686,
-1.115543
],
[
-4.243637,
-0.214104,
0.295011
],
[
-1.205176,
-1.225662,
-0.374033
],
[
-3.172156,
6.378334,
-1.069893
],
[
3.817439,
0.655236,
-1.017107
],
[
-1.12149,
-1.692829,
-1.335196
],
[
-0.38515,
-1.044072,
0.709546
],
[
0.666408,
-0.534895,
-3.476583
],
[
0.101997,
-5.5248,
-5.583155
],
[
-1.247547,
5.678834,
-1.222968
],
[
-1.43368,
-3.880928,
-0.239958
],
[
-4.540569,
-0.73118,
2.282383
],
[
-1.723624,
1.207716,
-0.172847
],
[
3.012284,
-0.5321,
0.053312
],
[
-0.217707,
0.212487,
0.242472
],
[
-0.49349,
-0.319323,
-1.007739
],
[
0.48038,
1.24001,
-0.229794
],
[
0.767771,
0.920097,
-0.566372
],
[
-1.128411,
0.237656,
-3.597349
],
[
-1.721089,
0.200201,
3.062772
],
[
3.571907,
-1.378788,
-0.407859
],
[
-1.572819,
-0.548516,
1.12375
],
[
-0.628599,
0.95913,
-0.284851
],
[
1.096427,
1.436447,
-0.074311
],
[
-0.621549,
-3.660116,
2.760476
],
[
2.660377,
-1.130399,
-1.122269
],
[
-1.552709,
-2.630166,
3.659483
],
[
-0.973707,
1.257015,
0.509225
],
[
-1.24778,
-4.119298,
2.961794
],
[
0.598822,
0.181542,
0.449464
],
[
4.111894,
-0.306917,
-2.859422
],
[
1.998532,
2.528562,
1.984313
],
[
0.519397,
-2.129445,
-0.884051
],
[
-0.030384,
0.717452,
-0.58928
],
[
-1.804797,
2.455787,
-1.429584
],
[
0.699466,
-0.012877,
0.431944
],
[
1.777754,
-1.003755,
1.563985
],
[
2.319483,
-1.206992,
1.749304
],
[
0.963135,
-1.616298,
-1.25295
],
[
0.879772,
-0.989807,
-1.534454
],
[
-0.170458,
-0.791709,
-1.045537
],
[
0.545152,
-2.665766,
0.012232
],
[
0.055887,
0.433922,
-1.395536
],
[
2.795492,
2.054714,
1.052753
],
[
0.661517,
0.440147,
-0.180626
],
[
1.495978,
0.159282,
2.308514
],
[
-1.071688,
0.279415,
-0.839601
],
[
1.119639,
-0.195197,
0.618593
],
[
-0.91072,
0.404965,
1.429467
],
[
-2.585348,
1.961119,
1.327044
],
[
-0.564555,
2.692375,
2.638385
],
[
2.62162,
0.249466,
1.409501
],
[
1.048418,
0.366031,
-1.454193
],
[
-0.547688,
-0.444266,
-0.932937
],
[
-4.509106,
-3.149483,
1.880472
],
[
0.352798,
1.751511,
0.819779
]
] |
[] | null | null | null | null | null | null | 7.855281
| 2.854813
| null |
CO_1196313907080661358444863
|
11963139070806613584448637633769443625525817761077011470444380521626004951518867429139720197340459224487227267150453459725426401228265210892735845986802502
|
3836041337555355453150099509784885406395153039406481098405591041087535488991723819111591234705591647690503322050095547712644896576949100668879186523289782
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.73091,
3.20192,
-0.26709
],
[
0.05946,
7.71118,
1.23443
],
[
3.72478,
3.75552,
2.97626
],
[
4.26896,
5.27835,
0.31562
],
[
9.57476,
-0.29395,
9.34668
],
[
0.07032,
9.04995,
6.3787
],
[
8.33571,
5.67976,
-0.29197
],
[
0.7815,
3.78862,
3.96716
],
[
2.59701,
8.16032,
6.01781
],
[
7.91221,
3.25231,
7.30854
],
[
1.90622,
9.60838,
0.96133
],
[
6.7441,
0.61219,
1.63134
],
[
9.5219,
1.65247,
2.0384
],
[
6.1181,
7.4628,
-0.12046
],
[
0.48495,
7.24554,
4.26321
],
[
5.56026,
3.71765,
5.51813
],
[
0.71326,
2.07578,
6.52824
],
[
3.45045,
1.30373,
5.83776
],
[
4.10367,
5.85182,
7.56883
],
[
4.25029,
0.96138,
2.97033
],
[
3.13887,
6.76072,
6.65081
],
[
9.3887,
2.44849,
7.18169
],
[
9.80696,
7.77185,
2.57961
],
[
5.80161,
0.54212,
2.8691
],
[
7.47175,
6.90897,
0.38828
],
[
5.4269,
4.27049,
-0.42522
],
[
3.32693,
1.02932,
4.25486
],
[
4.96412,
3.87916,
4.00724
],
[
3.68255,
-0.26724,
6.10938
],
[
3.28918,
4.91665,
1.74665
],
[
0.59309,
3.25637,
5.39284
],
[
9.59304,
7.64188,
5.17344
],
[
9.51556,
8.82621,
-0.20038
],
[
6.39431,
1.93023,
0.67154
],
[
2.33473,
3.76287,
3.96197
],
[
9.59025,
3.12182,
2.52224
],
[
0.3761,
5.57614,
4.18055
],
[
8.21136,
0.72375,
2.43373
],
[
1.74496,
7.89856,
1.33672
],
[
0.90873,
0.8267,
2.45527
],
[
6.08294,
9.18415,
0.02113
],
[
3.00716,
5.30861,
8.75738
],
[
4.89193,
4.91076,
6.5238
],
[
9.11575,
-0.33713,
7.8061
],
[
3.48721,
-0.0092,
1.97218
],
[
9.7735,
6.33876,
0.00062
],
[
4.03198,
2.39152,
2.25449
],
[
7.75916,
4.24097,
0.35314
],
[
4.69228,
2.33526,
6.02519
],
[
1.44045,
8.63591,
6.96283
],
[
0.3544,
0.58671,
5.99215
],
[
7.77104,
4.76513,
7.98209
],
[
1.29333,
-0.31068,
9.82458
],
[
2.31716,
1.79814,
6.82548
],
[
9.35135,
1.50677,
0.18358
],
[
7.08533,
3.39811,
5.7614
],
[
1.95953,
7.69727,
4.62677
],
[
5.33592,
6.71809,
8.25899
],
[
5.19522,
6.63963,
0.80231
],
[
6.90196,
2.15637,
8.13033
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3488"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7228484020469746489677578
|
7228484020469746489677578355076975709720055765738511848232091893143799991232062274617949160715006903492148361855118502516368289704204545884333260228626370
| 2025-04-16T17:11:09
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.360214
|
[
[
-1.989377,
-2.132071,
-0.944432
],
[
2.938432,
3.505532,
2.329182
],
[
6.220138,
-0.308088,
-1.738573
],
[
-0.288913,
1.12825,
1.986911
],
[
3.961404,
-5.216618,
-0.297372
],
[
0.566976,
-1.46414,
-0.880283
],
[
1.884594,
3.983197,
0.324411
],
[
-3.532653,
-1.604645,
0.04597
],
[
-3.942947,
-1.14057,
-0.442451
],
[
-0.1963,
2.728185,
1.784755
],
[
0.327246,
1.214643,
0.423401
],
[
2.306445,
-1.07047,
1.008314
],
[
3.514046,
0.653523,
-0.09099
],
[
1.081493,
0.484876,
3.114029
],
[
-1.340076,
0.856664,
1.559661
],
[
-0.305924,
-3.158418,
0.677512
],
[
3.758106,
-0.060621,
-0.904309
],
[
-2.550082,
-1.024968,
-0.241484
],
[
-2.411609,
-0.234118,
-0.885368
],
[
0.824161,
1.939843,
5.574314
],
[
2.441247,
-0.636343,
2.016159
],
[
0.900885,
-0.433786,
0.637486
],
[
-0.598108,
0.526651,
-0.060671
],
[
1.210887,
-1.625031,
2.095636
],
[
-0.203257,
-0.517289,
-0.947453
],
[
0.367693,
0.723175,
-0.81121
],
[
1.090355,
-0.251916,
1.170641
],
[
-1.467625,
0.845849,
-4.525472
],
[
1.405925,
2.12006,
-0.453228
],
[
-0.558364,
-3.188106,
2.068709
],
[
-0.046693,
2.814933,
-2.190073
],
[
-0.316861,
2.554125,
-0.502991
],
[
-1.282627,
2.444227,
-1.229201
],
[
0.400288,
-0.146756,
-1.072611
],
[
-4.267181,
0.035284,
2.147274
],
[
0.42653,
0.826804,
1.310306
],
[
1.190779,
-2.380006,
-0.121735
],
[
-1.617124,
-1.464145,
-1.052397
],
[
-2.206369,
-2.846435,
0.075419
],
[
-2.075956,
-1.027695,
-0.287908
],
[
-0.295859,
1.418119,
-1.565212
],
[
0.944973,
2.013779,
-1.744103
],
[
0.113756,
-1.481772,
0.277435
],
[
1.181249,
0.040583,
0.139978
],
[
-2.511008,
-3.111774,
-4.475526
],
[
-0.859224,
-2.185835,
-2.725866
],
[
-1.468148,
7.162668,
-0.784815
],
[
0.381588,
-0.365901,
1.335281
],
[
1.181483,
0.506221,
1.113416
],
[
0.196573,
0.759969,
-0.175713
],
[
-0.520495,
-1.951126,
1.236018
],
[
-1.271275,
-3.604229,
0.193832
],
[
-3.860689,
1.526881,
-2.132664
],
[
0.617778,
-0.499531,
0.360805
],
[
0.64039,
-0.204225,
1.848598
],
[
-2.923511,
1.301982,
-1.36617
],
[
1.951212,
0.443656,
-0.29462
],
[
-0.046294,
0.545323,
-0.677038
],
[
0.140036,
-0.64297,
-0.723947
],
[
0.75924,
0.829713,
-0.465017
]
] |
[] | null | null | null | null | null | null | 7.353585
| 2.907885
| null |
CO_1263243621119211410547339
|
12632436211192114105473396844696165696831658434687767557659903893069333710195653171319426784444963588604372526866931582823803427953722024323121156638996649
|
8930818525746531635872113582017639035911407474463165917720042239376855886614783888547241686755732726217281774657158234852760062998752527853024808987756857
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.93572,
2.88424,
-0.28005
],
[
0.27688,
7.18574,
0.85547
],
[
3.8372,
3.74751,
2.75818
],
[
4.69956,
4.99144,
0.11382
],
[
9.50655,
-0.5488,
8.98256
],
[
-0.28069,
8.52345,
5.99257
],
[
8.37076,
4.46003,
9.28529
],
[
0.87832,
3.69799,
3.4546
],
[
2.62784,
7.85117,
5.7649
],
[
7.94379,
2.74151,
7.00509
],
[
2.04358,
9.4019,
0.62247
],
[
6.92867,
0.36267,
1.53885
],
[
9.67954,
1.44653,
1.40476
],
[
6.44507,
7.24416,
-0.36938
],
[
0.40787,
6.72753,
3.8624
],
[
5.56026,
3.71765,
5.51813
],
[
0.21323,
1.51592,
5.81343
],
[
3.43408,
0.99764,
5.53513
],
[
4.31587,
5.77601,
7.45388
],
[
4.24279,
0.65998,
2.58052
],
[
3.12244,
6.44422,
6.42318
],
[
9.23523,
1.92604,
6.62165
],
[
-0.06396,
7.39672,
2.46716
],
[
5.82435,
0.51731,
2.64384
],
[
7.77038,
6.31055,
-0.38395
],
[
5.55409,
3.61585,
0.12664
],
[
3.27215,
0.55178,
3.91744
],
[
4.98134,
4.10289,
4.1304
],
[
3.53499,
9.14464,
5.66808
],
[
3.81316,
4.9472,
1.48798
],
[
0.31898,
2.50807,
4.57639
],
[
9.42449,
6.93855,
4.86909
],
[
9.68896,
8.17821,
-0.57555
],
[
6.62348,
1.46487,
0.4288
],
[
2.47317,
3.88253,
3.38562
],
[
0.18178,
3.04938,
2.04055
],
[
0.14725,
5.15089,
3.70816
],
[
8.41679,
0.97639,
2.27018
],
[
1.92858,
7.86425,
0.97685
],
[
1.25369,
0.82697,
1.98018
],
[
6.93298,
8.50934,
0.62206
],
[
3.60787,
4.60625,
8.56465
],
[
5.38777,
5.03749,
6.47722
],
[
8.7801,
8.89624,
6.96005
],
[
3.64847,
9.6582,
0.89831
],
[
0.06403,
5.63072,
0.71364
],
[
4.28211,
2.18528,
2.33111
],
[
8.19269,
3.7476,
0.1282
],
[
4.46913,
2.24061,
5.67804
],
[
1.22183,
8.24792,
6.59249
],
[
9.75004,
-0.04238,
5.02506
],
[
8.61574,
4.37425,
7.66464
],
[
1.35109,
9.15426,
9.00587
],
[
1.89121,
1.45381,
6.11389
],
[
9.25423,
1.31731,
-0.29713
],
[
7.16226,
3.11358,
5.67264
],
[
1.83559,
7.25744,
4.38117
],
[
5.2175,
6.92439,
8.18869
],
[
5.41187,
6.41456,
0.57239
],
[
6.81598,
2.03231,
8.02407
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9582"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7228637974788384430277330
|
7228637974788384430277330248819708073120202643646535076536781505544000138386474428958540985585288550519903586186515579549257288392738544537005267799482051
| 2025-04-16T16:09:11
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.960286
|
[
[
-0.911876,
1.498108,
-0.29539
],
[
3.496519,
-0.359556,
-2.797169
],
[
1.135125,
-0.618118,
2.066345
],
[
-2.316076,
2.833029,
1.858904
],
[
2.928034,
2.788065,
-0.732489
],
[
-0.119201,
-0.71093,
1.692482
],
[
0.13615,
-0.187212,
-2.002293
],
[
-3.104285,
-0.360785,
1.429947
],
[
-2.375999,
2.100861,
1.552868
],
[
4.271656,
1.219794,
2.650438
],
[
-1.469371,
-0.910489,
-2.588814
],
[
-1.158216,
-1.830613,
3.259137
],
[
-1.901749,
1.533022,
1.145343
],
[
1.719005,
-2.852608,
-2.10421
],
[
3.458656,
0.018109,
-0.444034
],
[
-4.425215,
-1.324729,
1.165666
],
[
-3.780248,
0.217866,
-0.543436
],
[
-0.078629,
1.081598,
2.381028
],
[
2.711989,
0.886445,
-3.840919
],
[
-0.70112,
1.998024,
1.361668
],
[
-0.524505,
-1.702334,
-0.43126
],
[
1.390807,
-0.538475,
-1.998788
],
[
-0.640679,
0.252547,
0.049512
],
[
0.501073,
-1.173205,
-2.164445
],
[
-0.408833,
1.379134,
0.58945
],
[
1.897134,
-2.39229,
-0.18972
],
[
-1.090053,
0.7941,
-2.903661
],
[
-1.962728,
0.088797,
-2.680552
],
[
-1.40076,
-3.629768,
2.722418
],
[
2.652658,
0.296384,
-3.600568
],
[
-0.491316,
2.809584,
-0.358454
],
[
-0.56945,
2.450339,
2.127904
],
[
-0.718186,
-2.098158,
2.977253
],
[
-0.588584,
2.075803,
-2.231293
],
[
3.996563,
-0.319944,
1.098114
],
[
-1.74683,
-0.254592,
0.143122
],
[
0.555007,
-2.741765,
-0.008935
],
[
0.599997,
-0.181268,
-0.439993
],
[
-1.647081,
0.596348,
-1.912666
],
[
0.235724,
0.180774,
1.384774
],
[
0.609041,
1.325072,
0.023383
],
[
-0.270477,
-0.858653,
1.270115
],
[
-1.730878,
0.846593,
0.709948
],
[
-1.948894,
-0.730029,
-2.247109
],
[
2.459331,
-0.145871,
0.053333
],
[
-1.053031,
1.762154,
0.631864
],
[
-0.025581,
-0.508126,
0.781872
],
[
0.41788,
0.762933,
0.548073
],
[
2.107201,
2.319673,
1.013667
],
[
3.890176,
-1.527072,
-1.475505
],
[
-0.963767,
-0.340762,
-1.946832
],
[
-1.535061,
0.157093,
0.847671
],
[
-1.588605,
-1.832839,
2.568096
],
[
3.032526,
-0.501913,
-0.376762
],
[
1.214072,
-1.58206,
0.239012
],
[
-0.896379,
-0.055389,
-0.998976
],
[
-0.599035,
-1.719367,
-2.140133
],
[
1.651615,
1.703597,
4.276938
],
[
-0.629856,
-0.486968,
-0.607736
],
[
-1.676625,
-1.496133,
-0.569681
]
] |
[] | null | null | null | null | null | null | 5.172984
| 2.839227
| null |
CO_1159611895423262924020463
|
1159611895423262924020463203399995185230324327648312566390771406732194422675992501079407241734160970267135319196050818004407624893672795299780391838082693
|
8388209321171805884098542035804381303218478567021879330104316782071022836416835461148568055921756164233702220304636095034215493135203085469474122095641794
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.75989,
3.18193,
-0.28479
],
[
-0.01092,
7.47132,
1.43612
],
[
3.68918,
4.09385,
2.8419
],
[
4.44349,
5.38239,
0.33374
],
[
-0.41026,
9.02508,
9.04171
],
[
9.6752,
8.60938,
5.77313
],
[
8.64798,
5.30724,
-0.28852
],
[
0.78111,
3.7082,
3.39345
],
[
2.48223,
8.11244,
5.67071
],
[
7.91287,
3.25829,
7.03022
],
[
2.03008,
9.37886,
0.98196
],
[
7.09567,
0.799,
1.39605
],
[
-0.01179,
1.65366,
1.5168
],
[
6.18527,
7.58312,
-0.24214
],
[
-0.18798,
6.77846,
4.16257
],
[
5.56026,
3.71765,
5.51813
],
[
0.44561,
1.84529,
6.01961
],
[
3.38955,
1.23934,
5.40147
],
[
3.99007,
5.8772,
7.59229
],
[
4.43611,
1.22484,
2.43997
],
[
3.34663,
7.13674,
6.63525
],
[
9.34516,
2.52173,
6.72673
],
[
9.29285,
7.54436,
2.48647
],
[
6.03664,
1.10284,
2.75798
],
[
7.47723,
6.43221,
-0.29604
],
[
5.39766,
4.22752,
-0.14289
],
[
3.69853,
1.23235,
3.87154
],
[
5.02508,
4.21144,
4.07728
],
[
3.37688,
9.40567,
4.94641
],
[
3.4188,
5.28561,
1.80173
],
[
0.44953,
2.31237,
4.38884
],
[
8.9732,
7.18339,
5.0334
],
[
9.53155,
8.36337,
-0.2466
],
[
6.42794,
1.68993,
0.2849
],
[
2.19579,
4.30727,
3.5821
],
[
0.7773,
3.08133,
1.86842
],
[
-0.12567,
5.23449,
3.72343
],
[
8.51437,
1.31982,
1.96658
],
[
1.71168,
7.90493,
1.73074
],
[
0.92463,
0.52141,
2.12986
],
[
6.67287,
8.98544,
0.3813
],
[
3.1839,
5.28272,
8.8375
],
[
4.97893,
4.73437,
6.67879
],
[
8.99749,
8.62561,
7.28074
],
[
3.55952,
0.18014,
1.57157
],
[
0.03128,
5.87036,
0.83629
],
[
4.07083,
2.79272,
1.89115
],
[
8.01587,
3.92366,
0.43957
],
[
4.62692,
2.17556,
5.84476
],
[
1.17496,
8.74176,
6.71085
],
[
9.68266,
0.33447,
5.7362
],
[
8.67994,
4.43683,
8.0139
],
[
1.3759,
-0.54275,
9.70966
],
[
1.99858,
1.80626,
6.29003
],
[
9.45528,
1.33657,
-0.38104
],
[
7.17732,
3.64913,
5.67073
],
[
1.36116,
7.48018,
4.66403
],
[
5.24286,
6.80838,
8.0233
],
[
5.19719,
6.81594,
0.80804
],
[
6.90546,
2.62629,
8.10354
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7732"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7233524808320311885992746
|
7233524808320311885992746663380017706014173499649982629988407127408653703180340438159897672977219606495477530144439062139782288813623485463757813009429485
| 2025-04-16T17:41:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.019737
|
[
[
-1.845499,
4.366752,
2.019006
],
[
1.224445,
-1.669852,
-2.60222
],
[
-4.448596,
0.492703,
-1.495295
],
[
3.096653,
-0.278136,
-2.236622
],
[
1.495142,
-0.852114,
0.053688
],
[
-0.9682,
-1.106402,
-2.50437
],
[
1.609137,
0.885692,
-3.782075
],
[
0.648126,
1.941827,
-0.283369
],
[
0.487831,
1.66617,
-0.19786
],
[
0.93105,
-0.726801,
-6.364265
],
[
-2.096323,
0.340555,
0.437074
],
[
0.555095,
3.171249,
2.049322
],
[
-1.297815,
0.458887,
4.60572
],
[
2.376274,
1.204272,
-3.461037
],
[
-4.994312,
-0.316289,
0.363152
],
[
-1.337431,
-0.16837,
-2.401715
],
[
-0.274138,
-1.351192,
0.809016
],
[
-2.270375,
1.418773,
1.449095
],
[
0.443625,
0.476174,
-1.242649
],
[
-1.879152,
0.597258,
-0.916352
],
[
2.169372,
-2.012213,
2.445869
],
[
-2.347633,
0.654661,
1.356258
],
[
0.033876,
-0.594061,
2.129626
],
[
0.461249,
-0.185821,
2.609361
],
[
-2.348607,
-0.756031,
1.357547
],
[
-2.115847,
0.182671,
-1.765892
],
[
1.513794,
-0.19497,
-1.192712
],
[
0.372283,
-0.513729,
2.553831
],
[
-0.505712,
-1.193375,
1.197759
],
[
-0.870198,
0.445965,
1.918536
],
[
-0.542367,
-0.475627,
0.018588
],
[
1.78221,
1.72205,
0.159833
],
[
0.155416,
1.714892,
-0.08146
],
[
0.849011,
-2.075739,
0.78309
],
[
4.166716,
0.485461,
0.921599
],
[
-1.736683,
0.366303,
0.982771
],
[
0.342847,
-2.397293,
-1.875505
],
[
2.919424,
2.401111,
0.157624
],
[
0.762654,
1.681918,
0.211251
],
[
0.114777,
-0.333445,
-0.736674
],
[
-2.831246,
-5.129561,
-4.848322
],
[
0.126594,
0.108496,
-2.102754
],
[
0.167985,
-1.838223,
-0.205984
],
[
-2.122514,
1.037663,
-0.89332
],
[
0.707442,
0.568044,
1.162892
],
[
-0.171465,
-0.611251,
0.828832
],
[
-0.121929,
-0.568482,
-0.543482
],
[
1.74703,
-1.525958,
-0.343319
],
[
0.239837,
1.503329,
0.708147
],
[
0.421209,
1.021727,
-1.281599
],
[
0.38985,
-1.543008,
1.346498
],
[
0.088223,
1.585995,
3.208007
],
[
-2.582088,
-0.39613,
-0.351982
],
[
1.741362,
0.461758,
-1.453313
],
[
1.435728,
-1.301075,
-0.392363
],
[
2.916979,
0.867233,
2.526859
],
[
4.166203,
0.807495,
1.104645
],
[
-0.787227,
-0.550449,
1.317775
],
[
-1.239397,
-2.483484,
1.105236
],
[
-0.944342,
-1.46902,
1.669908
]
] |
[] | null | null | null | null | null | null | 7.604905
| 2.785017
| null |
CO_6088462973604318031252057
|
6088462973604318031252057785417385494462459073956258612351650682965008857279877959743652658908957882202618486976707254072166182668226183689932082381849027
|
4218198425782835199966313369770336828349661441149473626497819444076448739258270515355772601098764729000012553515712133114823312146429627662776029763239421
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.33813,
3.16624,
9.20621
],
[
1.05743,
7.93953,
0.16886
],
[
4.66102,
4.1436,
2.56028
],
[
5.38885,
5.95415,
0.18109
],
[
0.71176,
-0.25999,
8.39828
],
[
0.18142,
8.92342,
5.12498
],
[
8.78364,
5.58993,
8.56383
],
[
1.26308,
3.88715,
2.49794
],
[
2.89398,
7.84665,
4.89088
],
[
8.49705,
3.39595,
6.54383
],
[
3.15647,
9.68725,
-0.26577
],
[
7.91685,
1.02716,
0.84038
],
[
0.79086,
1.67895,
0.489
],
[
6.55922,
7.64546,
8.96615
],
[
0.76686,
7.02209,
2.99261
],
[
5.56026,
3.71765,
5.51813
],
[
0.79859,
1.99473,
5.01105
],
[
3.85894,
0.94037,
4.82322
],
[
4.46943,
6.2767,
7.30102
],
[
5.25507,
1.18235,
2.08559
],
[
3.47102,
6.85078,
5.98798
],
[
-0.03413,
2.81536,
6.1624
],
[
0.36052,
7.82472,
1.57622
],
[
6.79636,
0.77387,
1.97892
],
[
8.06113,
7.03673,
8.37318
],
[
6.39232,
4.63208,
-0.19399
],
[
4.0159,
1.01252,
3.21062
],
[
5.11459,
4.49614,
4.02452
],
[
3.95263,
9.11011,
4.4958
],
[
4.86264,
5.40504,
1.53963
],
[
0.88307,
2.90207,
3.69842
],
[
9.61936,
7.51786,
3.78088
],
[
0.15322,
8.44754,
8.99612
],
[
7.63807,
2.58315,
0.34958
],
[
2.84264,
4.0257,
2.39424
],
[
1.00554,
3.23536,
0.97582
],
[
0.5829,
5.41587,
3.01894
],
[
9.47394,
0.74333,
0.96852
],
[
2.69434,
8.10786,
0.15849
],
[
2.13011,
0.92378,
1.08552
],
[
7.50095,
-0.02512,
-0.14272
],
[
3.96692,
5.78066,
8.87191
],
[
5.19245,
4.96629,
6.58452
],
[
-0.29273,
9.03702,
6.66769
],
[
4.69159,
0.35225,
0.70855
],
[
0.35253,
6.0214,
9.19036
],
[
5.34582,
2.81829,
1.99988
],
[
8.55997,
5.12588,
-0.29835
],
[
4.81463,
2.11302,
5.45124
],
[
1.61395,
8.35528,
5.72789
],
[
-0.01778,
0.56197,
4.7094
],
[
8.78636,
4.92164,
6.81469
],
[
2.53612,
-0.23433,
8.60134
],
[
2.25046,
1.34805,
5.52054
],
[
0.05073,
1.23671,
8.83006
],
[
7.07912,
3.23059,
5.28746
],
[
2.19745,
7.33418,
3.48048
],
[
5.62458,
7.47258,
7.54035
],
[
6.28511,
7.47027,
0.29558
],
[
7.78961,
2.67204,
7.74236
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_75"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7233284990103715409070246
|
7233284990103715409070246121772301900134038578157076171351990226011307762939042045543513797719665006887979517456778955991001626316434205702383956329370188
| 2025-04-16T22:04:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.015768
|
[
[
2.353079,
-0.107595,
3.146806
],
[
0.062066,
2.038707,
-0.110704
],
[
-1.57614,
-0.099341,
2.192007
],
[
-2.149794,
-1.682846,
-2.973559
],
[
-4.380865,
1.250938,
1.187429
],
[
-2.625457,
-1.629259,
-4.038804
],
[
1.961701,
-4.596416,
0.844435
],
[
1.485934,
1.142548,
2.535758
],
[
-1.08254,
-0.112762,
2.45038
],
[
0.397709,
-0.411451,
4.50038
],
[
-0.759596,
4.663799,
1.182857
],
[
-0.003361,
3.438085,
3.677192
],
[
-0.834287,
-5.754721,
-1.35527
],
[
-0.481007,
0.798548,
-3.320929
],
[
0.72408,
-1.594568,
2.722143
],
[
0.578634,
0.886987,
1.554324
],
[
2.262196,
2.172173,
1.305944
],
[
4.35692,
-0.309044,
-0.807932
],
[
1.323104,
0.77446,
0.565696
],
[
1.144053,
0.403303,
-1.679587
],
[
1.924814,
0.330239,
-1.536371
],
[
1.684237,
-0.251959,
-0.929365
],
[
0.594261,
-1.932321,
-2.775847
],
[
0.479895,
-0.381327,
-2.120939
],
[
-0.84627,
3.421012,
0.155683
],
[
-0.900479,
1.978024,
0.871369
],
[
-0.4079,
-0.744799,
0.407901
],
[
-0.500777,
1.326739,
-2.422188
],
[
-1.054693,
-2.701909,
-1.087722
],
[
-0.389105,
-1.479322,
4.214556
],
[
1.353784,
1.011604,
-1.412791
],
[
0.269312,
-0.157127,
1.484156
],
[
1.61368,
-1.550317,
-0.2176
],
[
-2.325776,
0.087388,
-1.895999
],
[
-1.59217,
-0.412059,
-2.718719
],
[
1.052393,
5.562435,
0.904799
],
[
0.618602,
0.492789,
-0.514337
],
[
1.867545,
-0.960837,
-0.624056
],
[
-1.628541,
-3.361255,
0.974767
],
[
-2.742019,
-1.269205,
-1.521149
],
[
-0.179916,
-1.300689,
0.123836
],
[
1.17986,
-1.488666,
-1.035511
],
[
-1.51048,
2.415588,
1.924335
],
[
-1.508694,
0.925762,
3.457168
],
[
1.413109,
-0.416929,
-0.259922
],
[
-0.763615,
3.144125,
-0.00735
],
[
-0.197941,
-2.292157,
-1.266407
],
[
1.829177,
1.706992,
-1.205347
],
[
-0.279123,
0.36789,
-0.503542
],
[
4.410467,
-0.34711,
-1.645112
],
[
0.540175,
-0.848083,
-0.487134
],
[
-0.145765,
0.421295,
0.437398
],
[
2.222157,
-0.159752,
-0.874092
],
[
-3.903806,
0.56335,
0.996115
],
[
-0.023282,
-1.238709,
-0.849107
],
[
-3.441077,
-0.501611,
-1.16522
],
[
-1.132389,
1.519717,
0.191343
],
[
-1.237425,
-1.894395,
0.330233
],
[
0.55094,
-0.340028,
2.62684
],
[
0.347704,
-0.533063,
-3.599061
]
] |
[] | null | null | null | null | null | null | 5.970729
| 2.995383
| null |
CO_7961068952365875191681639
|
7961068952365875191681639657511446438225360817200988360115411287589699198555280312618209595462176084450387491792829688821580998432059154948963211724453353
|
2187324748538671950825096483604920103756779524364435195351875372246614288476826704576950540976717719854604374050946762648792169133340682266803790980406952
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.49921,
2.71622,
9.44582
],
[
0.76956,
7.26384,
0.73842
],
[
4.16252,
4.30338,
2.73187
],
[
5.11485,
5.74972,
0.19778
],
[
0.18848,
9.16804,
8.80903
],
[
0.1513,
8.90766,
5.96929
],
[
8.53064,
4.76184,
9.22648
],
[
0.98495,
3.92688,
3.32517
],
[
2.85959,
8.21332,
5.66804
],
[
8.02583,
3.18463,
6.75711
],
[
2.53029,
9.41469,
0.80795
],
[
7.33656,
0.71145,
1.49315
],
[
0.23514,
1.55503,
1.94602
],
[
6.96224,
7.75394,
-0.44234
],
[
0.72689,
7.13631,
3.64522
],
[
5.56026,
3.71765,
5.51813
],
[
0.13322,
1.8865,
5.53899
],
[
3.35282,
1.51124,
5.70828
],
[
4.61963,
6.21489,
7.42876
],
[
4.6528,
1.3176,
2.805
],
[
3.39126,
7.05199,
6.72494
],
[
9.0739,
2.03942,
6.40693
],
[
0.34683,
7.94003,
2.31452
],
[
6.24577,
0.83522,
2.90605
],
[
7.97584,
6.509,
-0.56443
],
[
5.5855,
4.20471,
-0.42441
],
[
3.84225,
1.38158,
4.15287
],
[
5.18203,
4.27477,
4.09361
],
[
3.62924,
0.04792,
6.43362
],
[
4.10574,
5.37018,
1.36934
],
[
-0.04799,
3.06228,
4.45675
],
[
9.74654,
7.66334,
4.4198
],
[
-0.06656,
8.42253,
-0.21701
],
[
7.11765,
2.01991,
0.59368
],
[
2.72239,
4.24392,
3.72985
],
[
0.88593,
2.93392,
2.04185
],
[
0.3993,
5.47584,
3.46631
],
[
8.72295,
1.23313,
2.30406
],
[
2.38507,
7.85847,
0.60911
],
[
1.75333,
0.69255,
2.45387
],
[
7.44608,
9.20344,
0.06118
],
[
3.81079,
5.83259,
8.84544
],
[
5.38203,
4.96926,
6.55491
],
[
9.38864,
9.05926,
6.94628
],
[
4.02578,
0.23409,
1.74288
],
[
0.46516,
5.60728,
0.40259
],
[
4.61213,
2.88538,
2.18256
],
[
8.07499,
4.1761,
0.26298
],
[
4.67146,
2.48145,
6.20622
],
[
1.44709,
8.43456,
6.68217
],
[
0.01942,
0.32632,
5.41244
],
[
8.81691,
4.32932,
7.65904
],
[
1.74983,
-0.35005,
9.77671
],
[
1.91836,
2.084,
5.74747
],
[
-0.01666,
1.2778,
0.33304
],
[
7.32077,
3.73869,
5.47814
],
[
2.39956,
7.3558,
4.26336
],
[
5.90381,
7.38618,
7.92812
],
[
5.82981,
7.15494,
0.49765
],
[
7.05371,
2.50921,
7.99677
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2423"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7238146585574865759933801
|
7238146585574865759933801037537130425142008623199889820357101852607464209524236229850856488905248068639344374719177835598394110469646339560685563897720263
| 2025-04-16T16:06:34
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.283551
|
[
[
0.624602,
0.883415,
-1.895619
],
[
-0.076112,
-0.887112,
-0.710145
],
[
-1.228844,
1.386504,
-2.897836
],
[
-1.899505,
-0.790799,
-5.39845
],
[
-1.750358,
-0.171125,
2.449758
],
[
-0.888106,
0.80571,
-1.713607
],
[
0.307535,
-3.126807,
1.313022
],
[
2.160087,
0.571819,
-0.511162
],
[
0.541715,
-0.906291,
4.397851
],
[
-2.928636,
0.851811,
-2.123478
],
[
-3.770525,
-1.873185,
-2.119185
],
[
0.686515,
-0.354543,
0.270504
],
[
-1.931327,
3.030367,
-1.581359
],
[
0.57301,
-1.353278,
1.18055
],
[
0.236075,
0.818567,
0.01347
],
[
3.845336,
-2.007918,
-1.661472
],
[
-0.201003,
0.290201,
-0.252453
],
[
-2.30997,
-1.246512,
-2.346549
],
[
-0.125479,
-3.349927,
4.818623
],
[
2.028431,
-4.358286,
3.977978
],
[
-2.857259,
2.517624,
-2.395117
],
[
0.513471,
-1.460206,
-0.295703
],
[
-2.084327,
-0.126581,
2.520993
],
[
-2.961211,
1.052385,
1.825343
],
[
-1.381819,
1.12391,
-1.837324
],
[
3.089369,
-2.191698,
-0.270668
],
[
0.550765,
1.392964,
-1.146337
],
[
2.164682,
-0.569766,
2.492332
],
[
-2.445864,
0.783147,
0.169484
],
[
-3.366891,
-1.543973,
4.850963
],
[
-0.45647,
0.452669,
0.925295
],
[
-1.669598,
2.234389,
0.675641
],
[
0.509645,
2.455171,
-2.230089
],
[
-0.893729,
2.853011,
-2.771576
],
[
-2.577723,
-1.216467,
-0.243212
],
[
1.09456,
-0.600273,
0.227854
],
[
-0.627926,
-1.568005,
0.171555
],
[
0.560289,
-0.95175,
0.844599
],
[
1.95671,
0.239786,
-1.282418
],
[
0.652425,
-0.62639,
0.777442
],
[
-0.495049,
-2.057491,
-0.960686
],
[
0.666509,
0.972767,
-1.663499
],
[
-0.726165,
1.396602,
1.457204
],
[
-1.316311,
-0.914858,
0.858599
],
[
3.336679,
0.25012,
-0.227017
],
[
-0.241307,
0.814295,
-0.173569
],
[
-0.193887,
3.287793,
-0.313052
],
[
-0.652984,
2.342922,
-0.267918
],
[
0.565729,
2.328356,
0.3004
],
[
4.434275,
-1.65568,
-2.763665
],
[
-1.38514,
-2.051347,
0.714523
],
[
-0.325779,
0.059929,
0.324268
],
[
0.167883,
0.211922,
1.941081
],
[
3.290387,
-0.514001,
0.659177
],
[
0.425631,
-1.661582,
-1.010844
],
[
0.489,
-0.94623,
2.332499
],
[
2.052084,
0.093915,
-0.980071
],
[
1.013385,
0.702724,
0.777895
],
[
3.271174,
4.468334,
0.596898
],
[
1.945523,
0.387475,
0.196911
]
] |
[] | null | null | null | null | null | null | 6.239671
| 2.839602
| null |
CO_1354544124523241092976908
|
1354544124523241092976908081623590598951072346508617549132633966636520853102685359337505492442892130474237269941101362138694330567771821310230326296386430
|
966143351717920909530311294949323686073135663635618890186622856785314998477028090754231276150393303767158954574136100701395253745209646332401389819651968
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.23642,
2.91395,
-0.31777
],
[
1.15826,
7.14871,
0.72732
],
[
4.33609,
3.83178,
2.76451
],
[
5.32308,
5.29932,
0.29501
],
[
0.55404,
9.00644,
8.62397
],
[
0.46079,
8.67404,
5.83029
],
[
9.35897,
5.17226,
-0.56429
],
[
1.19574,
3.69881,
3.23901
],
[
3.25098,
8.13125,
5.53485
],
[
8.25141,
3.03888,
6.9613
],
[
2.91833,
9.33853,
0.61379
],
[
7.73713,
0.48272,
1.55493
],
[
0.64442,
1.3053,
1.7053
],
[
7.30478,
7.32262,
-0.16165
],
[
1.03282,
6.78403,
3.7274
],
[
5.56026,
3.71765,
5.51813
],
[
0.7478,
1.79898,
5.68851
],
[
3.96847,
1.07939,
5.62459
],
[
4.98839,
6.12476,
7.43446
],
[
4.99368,
0.97798,
2.55346
],
[
4.20698,
7.06469,
6.51693
],
[
9.69458,
2.50998,
6.35714
],
[
0.86526,
7.47546,
2.27389
],
[
6.6396,
0.45118,
2.69994
],
[
8.65935,
6.35148,
0.29758
],
[
5.83101,
3.85731,
-0.24324
],
[
4.13675,
0.65019,
3.9979
],
[
5.15143,
4.30243,
4.01534
],
[
4.43398,
9.31067,
5.56335
],
[
4.51249,
4.89855,
1.50825
],
[
0.68806,
2.58936,
4.27509
],
[
0.1837,
7.1923,
5.06748
],
[
0.38776,
8.09823,
-0.3409
],
[
7.12173,
1.48681,
0.50649
],
[
2.87077,
3.97019,
3.37521
],
[
0.76666,
2.98444,
1.84868
],
[
0.75369,
5.24814,
3.47287
],
[
9.18986,
0.98785,
2.01286
],
[
2.65103,
7.75358,
0.91563
],
[
1.9734,
0.50967,
2.04564
],
[
7.73394,
8.80267,
0.36228
],
[
4.17013,
5.41731,
8.8771
],
[
5.34611,
4.80764,
6.58229
],
[
-0.26167,
9.16431,
7.20504
],
[
4.4156,
-0.07206,
1.49808
],
[
0.9381,
5.53673,
0.27551
],
[
4.7035,
2.39665,
2.05546
],
[
8.73672,
3.59021,
0.02521
],
[
5.01598,
2.1947,
5.9252
],
[
1.889,
8.70625,
6.55265
],
[
0.45104,
0.2391,
5.32807
],
[
8.77105,
4.42418,
7.73601
],
[
2.17637,
9.00512,
8.87065
],
[
2.34856,
1.68663,
5.97391
],
[
0.40741,
1.12887,
0.08803
],
[
7.26397,
3.52254,
5.48084
],
[
2.45516,
7.30718,
4.40534
],
[
6.33429,
6.71046,
8.19004
],
[
6.30977,
6.34979,
0.7908
],
[
7.03049,
2.21369,
7.87489
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7895"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7239636177320489844548315
|
7239636177320489844548315021243136052992544018421846108102322510859013586502130402863403795253307812252225583898034162677569919570968988693207392781691714
| 2025-04-16T20:09:34
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.689659
|
[
[
-1.123483,
-2.28142,
4.271447
],
[
1.346081,
2.197204,
1.418362
],
[
2.328373,
2.400066,
2.133315
],
[
0.651389,
3.085283,
-0.489622
],
[
1.953849,
0.245376,
-0.159006
],
[
0.666221,
-3.133397,
1.341499
],
[
2.697185,
-0.174839,
3.640762
],
[
1.363512,
-0.877765,
-3.100409
],
[
-1.860089,
-1.121328,
-2.54556
],
[
-1.264141,
0.737157,
-1.790584
],
[
0.426142,
1.076418,
-2.536552
],
[
1.237135,
4.325267,
-2.482353
],
[
-0.991162,
-2.217051,
-1.572024
],
[
-2.371275,
3.081297,
1.621373
],
[
-0.139981,
2.552168,
0.190187
],
[
-0.08106,
3.879661,
-1.60942
],
[
0.193201,
-4.692788,
1.29931
],
[
0.208735,
-1.553352,
-1.86819
],
[
1.312558,
-1.080806,
-0.445243
],
[
-4.617273,
0.041992,
-2.067225
],
[
0.592748,
2.569346,
0.077096
],
[
-1.69161,
1.602483,
2.067728
],
[
1.11937,
-1.289566,
-1.305087
],
[
4.164527,
-1.528672,
0.00441
],
[
3.362903,
-1.187567,
-0.28851
],
[
1.360248,
-0.884962,
-0.430362
],
[
-1.641902,
0.737798,
1.716959
],
[
-2.181734,
-0.511476,
-1.991124
],
[
0.49168,
0.021236,
1.509805
],
[
0.01986,
-0.75545,
0.523261
],
[
-0.724466,
2.147885,
-0.99549
],
[
-0.806582,
1.250372,
3.125884
],
[
-0.604292,
-2.374016,
-0.637257
],
[
0.704131,
0.014076,
0.082195
],
[
-0.728691,
0.611816,
1.214626
],
[
-0.893176,
1.235224,
1.108893
],
[
-0.70283,
-3.748019,
0.047094
],
[
1.404986,
-0.566761,
0.213792
],
[
-1.212397,
-0.974787,
0.316686
],
[
-0.894311,
0.785686,
0.33692
],
[
0.094097,
-1.970196,
0.07001
],
[
-0.898365,
-1.044734,
1.436287
],
[
0.121829,
-2.816441,
-1.357306
],
[
-0.926854,
-0.739959,
-0.474844
],
[
2.835261,
0.594905,
1.739936
],
[
-3.476551,
-0.661469,
-1.536302
],
[
-0.401774,
0.729122,
0.300019
],
[
-1.05782,
1.603192,
0.47354
],
[
0.548083,
-0.119133,
1.363726
],
[
-0.54569,
0.229582,
-0.007776
],
[
-0.732796,
2.697912,
-2.044435
],
[
0.622112,
-3.416116,
-2.988195
],
[
-1.081182,
-1.411909,
1.546591
],
[
-0.35461,
1.866101,
0.541485
],
[
-0.416128,
1.920231,
1.936914
],
[
2.267473,
-0.548792,
1.592196
],
[
1.298798,
0.908732,
1.152685
],
[
-1.720088,
-0.784174,
-0.738331
],
[
-0.533865,
0.212433,
-0.7494
],
[
1.296181,
-0.861598,
-4.149532
]
] |
[] | null | null | null | null | null | null | 5.138143
| 2.739341
| null |
CO_2538312939844225891465313
|
2538312939844225891465313407351081030449574873262248147772368929155417558464029878542492608049848406483523919567597255448701040902198646455842741145126308
|
11968816999108143801275786613997064501177021049905521567125890258122298621775038581509259228968038467025371242647262612240019892709191852946548503731625335
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.78271,
3.04872,
9.07969
],
[
0.56144,
7.90982,
0.26274
],
[
4.16348,
3.96143,
2.4178
],
[
4.93967,
5.45196,
-0.14489
],
[
0.04261,
0.05056,
8.86367
],
[
0.12209,
9.18025,
5.36501
],
[
8.44269,
5.42849,
8.5628
],
[
1.0661,
4.29022,
3.09119
],
[
2.85697,
8.02406,
5.32891
],
[
8.35722,
3.39948,
6.61483
],
[
2.35953,
0.18045,
0.75871
],
[
7.23719,
0.85161,
1.19464
],
[
0.12101,
2.06953,
1.34405
],
[
6.23181,
7.23235,
9.107
],
[
0.71112,
7.36381,
3.20071
],
[
5.56026,
3.71765,
5.51813
],
[
0.88838,
2.2336,
5.41842
],
[
3.81937,
1.15105,
5.37617
],
[
4.36648,
6.32373,
7.2028
],
[
4.74787,
1.1488,
2.31667
],
[
3.24377,
6.53526,
6.01546
],
[
-0.25377,
2.77736,
6.38122
],
[
0.07271,
8.09761,
1.86088
],
[
6.25026,
0.94287,
2.47
],
[
7.5479,
6.76263,
8.44912
],
[
5.25647,
3.68185,
9.02309
],
[
4.18103,
0.96374,
3.76734
],
[
5.20192,
4.1791,
3.94918
],
[
3.87521,
9.27621,
5.09956
],
[
4.30968,
5.1877,
1.29279
],
[
0.96454,
3.08811,
4.15003
],
[
9.65705,
7.9522,
3.85241
],
[
9.92039,
9.22658,
-0.79555
],
[
6.86281,
2.22423,
0.10504
],
[
2.65443,
4.16794,
2.77934
],
[
0.53791,
3.56963,
1.673
],
[
0.54951,
5.80509,
3.20922
],
[
8.68893,
1.46545,
1.6651
],
[
2.17111,
8.33864,
0.20275
],
[
1.42314,
1.0788,
1.74594
],
[
6.88432,
9.32799,
-0.19763
],
[
3.72291,
5.68164,
8.54078
],
[
5.40052,
5.22267,
6.53645
],
[
9.53216,
-0.17845,
6.97356
],
[
3.8817,
0.31957,
1.14768
],
[
0.4661,
6.42193,
-0.29928
],
[
4.59161,
2.63004,
1.66926
],
[
8.38678,
4.67402,
-0.4223
],
[
4.77557,
2.35095,
5.8561
],
[
1.51338,
8.53933,
6.05108
],
[
0.37144,
0.6897,
5.06718
],
[
8.63309,
5.03531,
7.07034
],
[
1.73028,
0.2446,
9.04664
],
[
2.3609,
1.60891,
5.85563
],
[
9.47838,
1.29352,
9.19481
],
[
7.16297,
3.52099,
5.38886
],
[
2.23307,
7.57483,
3.73562
],
[
5.32019,
7.57603,
7.78777
],
[
6.11658,
6.63691,
0.25341
],
[
7.50742,
2.58211,
7.78257
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9187"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7241324101480824177190667
|
7241324101480824177190667166880478588445553587667776188980926952423975958873380606787548578562243038968007007014380579644469966671103738406629122342444893
| 2025-04-16T19:07:32
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.752105
|
[
[
-0.882623,
4.586378,
0.453979
],
[
-2.468149,
-2.525495,
-3.466641
],
[
3.907259,
-1.448804,
-0.393024
],
[
0.978823,
-3.192948,
0.366637
],
[
-4.64063,
0.258849,
-0.36956
],
[
1.733311,
0.22633,
-0.85974
],
[
2.483912,
0.886125,
-0.103352
],
[
1.517498,
-5.03156,
1.203568
],
[
-3.607821,
-3.232373,
0.436168
],
[
2.10525,
0.16863,
-0.194638
],
[
1.339739,
4.370719,
0.5789
],
[
-1.118586,
1.958136,
5.075739
],
[
4.046388,
1.980782,
7.405427
],
[
-0.491176,
-4.572005,
1.809276
],
[
-1.270906,
-0.265494,
-1.57919
],
[
-0.617278,
-1.149537,
0.58113
],
[
-1.20258,
-1.979107,
2.879421
],
[
-1.142366,
1.566828,
1.368355
],
[
2.970866,
-2.164637,
2.030343
],
[
-1.878911,
3.107619,
-0.384889
],
[
-1.4538,
2.815871,
-2.773166
],
[
0.674175,
-0.288031,
-0.177546
],
[
0.873129,
-1.429693,
1.625915
],
[
0.313182,
-0.17895,
-0.510564
],
[
-3.264584,
0.102015,
-2.362449
],
[
1.353732,
-0.995065,
0.821867
],
[
2.053261,
-1.493844,
-1.058567
],
[
0.450824,
0.606202,
-1.034335
],
[
3.258574,
3.575575,
1.036349
],
[
-0.254145,
-0.33501,
-0.114093
],
[
0.607842,
2.830709,
-5.587668
],
[
1.213533,
1.766423,
0.41007
],
[
0.102163,
4.128154,
-1.620449
],
[
1.293466,
-0.092201,
-1.624236
],
[
-5.494903,
1.472316,
1.313449
],
[
-0.446136,
-1.712932,
0.476634
],
[
-0.103195,
4.335419,
-0.151032
],
[
1.983226,
1.06754,
-0.474188
],
[
1.075345,
-2.285748,
1.173656
],
[
-0.138485,
-1.545154,
1.726864
],
[
-0.553648,
-0.032078,
-1.957077
],
[
-0.122488,
-0.084547,
-1.332021
],
[
-1.180577,
0.944488,
0.946911
],
[
0.678069,
-2.818719,
1.701328
],
[
-0.923993,
-1.301161,
0.879348
],
[
1.675971,
0.434754,
2.253371
],
[
-0.467859,
1.028498,
0.43482
],
[
-2.069241,
-1.94414,
-0.587944
],
[
0.243761,
-0.728393,
-0.174827
],
[
-0.387243,
-0.150174,
-2.508826
],
[
-0.526774,
0.989235,
1.110723
],
[
-0.575694,
-2.29646,
1.868022
],
[
1.555522,
0.55907,
-1.550923
],
[
-0.025177,
-1.385114,
-2.593636
],
[
-0.271255,
-1.111961,
-7.859533
],
[
-2.49496,
0.170986,
-1.751821
],
[
-1.943412,
-2.195341,
2.229527
],
[
1.818569,
1.588204,
0.488607
],
[
1.507345,
3.063164,
-0.59784
],
[
-1.812622,
-0.618522,
1.065293
]
] |
[] | null | null | null | null | null | null | 8.668166
| 3.180862
| null |
CO_1240507468917949582289877
|
12405074689179495822898777209020585942208021545016688068206023499350437507585419014448851151580178587089065024314771192593452651137153985539017997051385926
|
11339585022630115040674417648370631615712241002129213236388022132765279074589455316966229713577277814725401178030890831180465122249090487092718779769351122
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.7679,
3.11264,
-0.28829
],
[
0.11422,
7.57125,
1.38012
],
[
3.68759,
3.82353,
2.8211
],
[
4.27077,
5.36193,
0.18494
],
[
-0.31372,
-0.31607,
9.83696
],
[
-0.03659,
9.0984,
6.46307
],
[
8.27911,
5.64101,
-0.32562
],
[
0.75971,
4.05696,
3.95606
],
[
2.67,
8.26457,
6.00206
],
[
7.98984,
3.43327,
7.28564
],
[
1.86591,
9.45954,
1.05822
],
[
6.65742,
0.57994,
1.50098
],
[
9.34764,
1.48019,
1.80863
],
[
6.10547,
7.53198,
-0.15352
],
[
0.53282,
7.27456,
4.32461
],
[
5.56026,
3.71765,
5.51813
],
[
0.76285,
2.17608,
6.50244
],
[
3.56354,
1.27751,
5.87753
],
[
3.90222,
5.75677,
7.46989
],
[
4.18592,
0.88008,
2.98766
],
[
3.10286,
6.79202,
6.65964
],
[
9.46834,
2.66313,
7.20418
],
[
9.72109,
7.81311,
2.5444
],
[
5.7342,
0.47639,
2.98959
],
[
7.60158,
6.92268,
0.45811
],
[
4.94571,
3.62359,
9.42934
],
[
3.07647,
1.2631,
4.31077
],
[
4.95237,
3.98729,
4.03786
],
[
3.61836,
9.38492,
5.56426
],
[
3.51426,
4.8368,
1.56118
],
[
0.5055,
3.37778,
5.57837
],
[
9.49854,
7.60289,
5.2183
],
[
9.44204,
8.46734,
-0.15858
],
[
6.24749,
1.96826,
0.76751
],
[
2.48143,
3.73628,
3.78005
],
[
9.84603,
3.17696,
2.44682
],
[
0.4848,
5.56285,
4.22544
],
[
8.028,
0.66496,
2.39068
],
[
1.66679,
7.92295,
1.18252
],
[
0.89161,
0.8652,
2.26226
],
[
6.25369,
9.03138,
0.26294
],
[
3.00275,
5.20091,
8.7868
],
[
4.875,
4.79834,
6.52154
],
[
9.19915,
0.01386,
7.8411
],
[
3.5091,
0.02727,
1.78378
],
[
9.8017,
6.0759,
0.10627
],
[
4.11573,
2.35048,
2.21773
],
[
7.94162,
4.24151,
0.41039
],
[
4.86113,
2.25419,
6.04219
],
[
1.48697,
8.67894,
7.13673
],
[
0.3947,
0.57035,
5.9224
],
[
7.98601,
5.06181,
7.86902
],
[
1.6197,
0.14262,
0.07844
],
[
2.37436,
2.04747,
7.06146
],
[
9.21902,
1.5153,
0.32707
],
[
7.23235,
3.59156,
5.86592
],
[
2.04957,
8.05571,
4.35253
],
[
5.04639,
6.60282,
8.31634
],
[
5.09502,
6.54168,
0.84852
],
[
7.16472,
2.34533,
8.19516
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3497"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7241297218672344936323403
|
7241297218672344936323403725153413828384201308201308943129162836684599628912090458718150297598240580186006870842541590711257749278952506055330347843489201
| 2025-04-16T16:54:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.688942
|
[
[
2.597152,
3.067183,
-3.149748
],
[
1.03987,
0.056381,
-2.933745
],
[
2.428274,
-0.443333,
-0.150774
],
[
2.562541,
1.419337,
-3.218663
],
[
-3.094426,
-0.51084,
-1.136225
],
[
-1.648485,
-1.952124,
1.924273
],
[
0.935562,
4.315383,
-3.903994
],
[
2.561566,
6.848303,
1.540507
],
[
1.41724,
0.500134,
0.337249
],
[
-2.490354,
3.791131,
2.620384
],
[
2.336041,
-2.022496,
2.145238
],
[
4.657269,
0.894769,
-2.29263
],
[
-2.198405,
-3.437388,
0.374938
],
[
1.443711,
-1.877864,
0.444601
],
[
1.774045,
-4.270262,
2.119422
],
[
-4.530214,
-0.375845,
0.711
],
[
1.254698,
-2.73654,
3.407716
],
[
0.369816,
-1.257879,
0.199194
],
[
0.077939,
-2.645133,
2.834588
],
[
1.949825,
0.813363,
-4.880274
],
[
-1.646821,
1.797592,
-0.580391
],
[
4.644844,
-2.433561,
-3.516557
],
[
-1.431941,
2.451364,
-2.738168
],
[
-4.288084,
1.602736,
3.245973
],
[
-0.170759,
3.145859,
-0.702568
],
[
-0.09518,
-1.523879,
1.550954
],
[
-1.680884,
-0.191396,
3.204125
],
[
-2.773605,
0.48689,
1.522242
],
[
-1.150715,
2.004037,
0.391491
],
[
-2.57126,
-1.369531,
3.85428
],
[
-1.627551,
-1.654815,
0.92864
],
[
0.224872,
2.836043,
2.433369
],
[
2.823635,
0.502908,
0.948266
],
[
-1.156804,
-0.943162,
1.301989
],
[
-1.265006,
0.505101,
-1.647658
],
[
-0.22941,
0.023196,
-1.162529
],
[
1.59224,
0.709114,
-0.846481
],
[
-0.028149,
0.379416,
-1.512413
],
[
-3.143636,
2.666858,
-1.150654
],
[
0.128489,
-1.048784,
-0.463209
],
[
0.179931,
-1.508713,
-0.10283
],
[
-0.152316,
0.791546,
0.652715
],
[
2.245627,
-2.463016,
-3.29657
],
[
1.756102,
-1.525471,
-0.93471
],
[
-0.427947,
-0.702789,
-0.732094
],
[
2.561383,
1.706118,
0.109263
],
[
0.830952,
-1.884295,
-0.740162
],
[
-4.073087,
-6.569989,
3.716364
],
[
1.569327,
1.213696,
-0.635551
],
[
-0.729807,
0.286825,
-0.293327
],
[
1.118447,
0.015249,
-0.027372
],
[
-0.503154,
0.839278,
-0.156002
],
[
-1.268346,
-0.657808,
-0.266069
],
[
-1.086493,
-0.97067,
0.710067
],
[
0.155195,
0.502151,
-0.988215
],
[
1.510051,
-0.8384,
1.014865
],
[
-1.682913,
-0.25977,
-0.127796
],
[
0.869527,
1.642554,
0.413803
],
[
-1.446033,
1.08495,
-0.266442
],
[
-1.000118,
-0.828067,
-0.095947
]
] |
[] | null | null | null | null | null | null | 8.577071
| 3.099415
| null |
CO_1014277081964301024134756
|
10142770819643010241347562008320149827881267165852123275089666475962124920477853799926635937645973167395132801186913362304980709871344391372591614125909891
|
11325817021879277115179312238443380833246424464655939632736251669235936234290953084922822892850641762080768058841653487551751914437455838271955603871822257
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.68247,
2.58175,
-0.15288
],
[
0.52337,
6.89527,
1.21914
],
[
3.76485,
3.80477,
2.97882
],
[
4.49621,
4.83365,
0.25256
],
[
0.05302,
8.83197,
9.08782
],
[
-0.12083,
8.89578,
6.00001
],
[
8.78516,
4.74216,
-0.09663
],
[
0.81245,
3.5237,
3.72444
],
[
2.70304,
7.98247,
5.82759
],
[
7.87386,
2.73517,
7.22194
],
[
2.25957,
9.15687,
1.02954
],
[
7.08389,
0.12651,
1.71631
],
[
0.05484,
1.22048,
2.10309
],
[
6.48918,
6.94287,
0.02032
],
[
0.56199,
6.83375,
4.09882
],
[
5.56026,
3.71765,
5.51813
],
[
0.12813,
1.89927,
5.89975
],
[
3.45217,
1.17115,
5.82324
],
[
4.252,
5.84826,
7.56374
],
[
4.502,
0.89084,
2.95295
],
[
3.35242,
6.88159,
6.83433
],
[
9.22317,
2.08175,
6.93231
],
[
0.06547,
7.21748,
2.70136
],
[
6.16429,
0.60855,
2.82875
],
[
7.84168,
6.0106,
0.19794
],
[
5.3558,
3.54311,
-0.35757
],
[
3.92972,
0.83,
4.32425
],
[
5.41952,
3.88055,
3.81759
],
[
3.77376,
9.2226,
5.71557
],
[
3.63817,
4.69089,
1.54334
],
[
-0.03901,
3.15137,
4.98498
],
[
9.48569,
7.3473,
4.7593
],
[
9.76176,
7.84592,
-0.44531
],
[
7.00615,
1.13326,
0.38168
],
[
2.52615,
3.64233,
4.05626
],
[
0.36605,
2.74644,
2.44849
],
[
0.31932,
5.14355,
3.99859
],
[
8.65079,
0.46627,
2.43205
],
[
2.2551,
7.32189,
1.29196
],
[
1.40404,
0.37932,
2.56601
],
[
6.6433,
8.47301,
0.58314
],
[
3.47952,
4.83484,
8.70789
],
[
4.79796,
4.92769,
6.42068
],
[
9.23155,
9.08357,
7.24808
],
[
3.7913,
9.53264,
1.46069
],
[
0.11378,
5.25355,
1.03435
],
[
3.99448,
2.35589,
2.33052
],
[
7.94037,
3.60924,
0.34243
],
[
4.43176,
2.37781,
6.24608
],
[
1.41171,
8.66792,
6.52353
],
[
9.51881,
0.30099,
5.20305
],
[
8.57642,
3.92173,
8.20052
],
[
2.08634,
9.51573,
-0.56134
],
[
1.86742,
1.72644,
5.90445
],
[
9.88815,
0.79671,
0.18353
],
[
7.06558,
3.40912,
5.88739
],
[
2.19798,
7.25709,
4.4417
],
[
5.52118,
6.35324,
8.41041
],
[
5.61785,
5.86616,
0.89228
],
[
6.85547,
1.93225,
8.16154
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5284"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7245485524841993344776053
|
7245485524841993344776053128277271823066610687779032196751364176144519345322289376030318689914555458036101242180181624908152757988358718349899094652057417
| 2025-04-16T21:13:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.810353
|
[
[
3.081554,
0.886178,
-1.00655
],
[
2.966214,
-2.849317,
-1.004629
],
[
-5.439833,
4.357432,
-2.983232
],
[
1.216752,
-0.014623,
-0.089778
],
[
0.482356,
0.344701,
-0.406657
],
[
0.719171,
-0.282724,
-3.352739
],
[
4.187959,
-1.725819,
-1.812675
],
[
0.299614,
-0.590872,
0.042386
],
[
-1.280662,
0.534587,
-0.935774
],
[
-0.045769,
-4.069444,
-3.55943
],
[
-0.028816,
-2.633222,
2.159465
],
[
0.58404,
-1.214664,
2.577258
],
[
5.463846,
1.506478,
0.14254
],
[
-3.605821,
-0.540999,
-2.335863
],
[
-3.463278,
3.078517,
-1.654623
],
[
0.464862,
-0.498861,
0.557816
],
[
-2.183808,
-1.707186,
1.742532
],
[
-2.39014,
3.815653,
2.811904
],
[
0.951804,
0.149472,
-0.804776
],
[
-1.451212,
-4.231323,
1.052777
],
[
3.063279,
-5.375229,
4.973617
],
[
1.218018,
-1.56878,
-1.208032
],
[
0.688467,
-0.767955,
1.76543
],
[
2.586893,
0.42662,
-0.738768
],
[
-1.136421,
1.450986,
0.084475
],
[
-1.085813,
2.020948,
0.357651
],
[
1.849515,
-0.236718,
-0.132452
],
[
4.1039,
0.813623,
2.868428
],
[
1.532012,
2.583213,
-2.035739
],
[
0.369096,
0.474628,
-0.623948
],
[
-0.378946,
1.205362,
0.378971
],
[
-0.45879,
0.888696,
3.153654
],
[
0.569313,
-0.368455,
-1.896928
],
[
1.695346,
1.162309,
-0.53981
],
[
-1.536193,
0.294208,
-0.644717
],
[
-0.432741,
-1.415989,
-2.428021
],
[
2.226283,
-3.725589,
0.873254
],
[
-5.017592,
-0.91069,
-1.025466
],
[
-0.969196,
2.675733,
-1.945826
],
[
0.104606,
0.185691,
-1.871585
],
[
-0.153848,
-0.569298,
0.969878
],
[
-0.558232,
1.437911,
-0.419437
],
[
0.127948,
0.855345,
0.474133
],
[
-0.008495,
-0.121899,
4.732547
],
[
-1.556535,
0.124359,
-1.03651
],
[
-1.816166,
3.036961,
1.196085
],
[
0.131623,
-1.39698,
-3.262549
],
[
-3.914541,
-3.128136,
0.420992
],
[
0.708195,
-1.689442,
0.235577
],
[
0.172428,
-1.082305,
1.213252
],
[
-0.737345,
4.073072,
-0.840126
],
[
1.450802,
6.272948,
3.712462
],
[
-2.512431,
0.924991,
-1.417514
],
[
1.77973,
-0.539816,
-1.086329
],
[
-0.866483,
-0.176683,
-1.222999
],
[
-0.279907,
-0.827472,
0.318512
],
[
0.746715,
0.201862,
0.267183
],
[
-0.094761,
0.272041,
1.137658
],
[
0.391506,
0.25544,
1.90423
],
[
-2.493511,
-2.050867,
2.192279
]
] |
[] | null | null | null | null | null | null | 7.938113
| 3.031396
| null |
CO_1167482984924338788655465
|
11674829849243387886554655233019890854946819292216873270515103597705488793108480693807354130225882785245339853228288732027368023728924934483812006699892522
|
309129323492027474337257165510845778177319754653313750129215400292139596926756736006496010601931557626793867688403329538546934862838100145487758203658322
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.27058,
3.17554,
-0.38349
],
[
0.57508,
7.47365,
1.17549
],
[
4.33462,
3.92472,
2.87985
],
[
4.96603,
5.35919,
0.16247
],
[
0.22721,
9.01904,
9.04895
],
[
0.18059,
8.60476,
6.08021
],
[
9.10546,
5.43346,
-0.47025
],
[
1.2353,
3.84216,
3.50918
],
[
2.93472,
8.00013,
5.51546
],
[
8.25324,
3.39811,
6.93453
],
[
2.52498,
9.37912,
1.07427
],
[
7.3404,
0.74492,
1.41549
],
[
0.22765,
1.50088,
1.9039
],
[
7.06831,
7.57705,
-0.36673
],
[
0.87356,
6.72168,
3.88694
],
[
5.56026,
3.71765,
5.51813
],
[
0.78542,
1.82607,
5.87299
],
[
3.7762,
1.00359,
5.41204
],
[
4.60014,
6.0628,
7.40669
],
[
4.73179,
1.24485,
2.62673
],
[
3.9206,
7.29249,
6.42285
],
[
9.67051,
2.74472,
6.41766
],
[
-0.07136,
7.50439,
2.6145
],
[
6.25123,
0.72443,
2.73959
],
[
8.33727,
6.69841,
0.05181
],
[
5.94969,
4.03558,
-0.27034
],
[
3.55345,
1.22726,
3.83841
],
[
5.39292,
3.97692,
3.92983
],
[
3.90749,
9.25101,
5.31953
],
[
4.2888,
5.03225,
1.62596
],
[
0.86786,
2.55863,
4.46823
],
[
-0.10363,
7.33315,
5.02155
],
[
9.89241,
8.64933,
-0.00044
],
[
6.73551,
1.81126,
0.37918
],
[
2.89339,
4.05355,
3.67561
],
[
0.69576,
3.08698,
2.21703
],
[
0.32931,
5.28103,
3.51061
],
[
8.88407,
1.05413,
2.21272
],
[
2.24287,
7.68479,
1.59792
],
[
1.48313,
0.49316,
2.53718
],
[
7.25943,
9.17358,
-0.08618
],
[
3.87321,
5.08374,
8.61101
],
[
4.78871,
4.87602,
6.2886
],
[
9.50456,
8.71734,
7.11825
],
[
4.19091,
-0.07453,
1.82716
],
[
0.7064,
5.86742,
0.25375
],
[
4.55589,
2.659,
2.0382
],
[
8.74553,
4.08721,
0.2714
],
[
4.74674,
2.32502,
5.82192
],
[
1.75723,
8.63915,
6.36135
],
[
0.15055,
0.16307,
5.74237
],
[
8.59232,
4.5498,
7.82299
],
[
2.3025,
9.25681,
-0.54871
],
[
2.30882,
1.57337,
6.37097
],
[
0.43875,
1.31833,
0.28111
],
[
7.19179,
3.82408,
5.74118
],
[
2.39544,
7.07889,
4.25828
],
[
6.09331,
6.72184,
7.89628
],
[
5.78603,
6.78282,
0.28258
],
[
7.53653,
2.40853,
7.98158
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1810"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7251320866905943774441181
|
7251320866905943774441181696403832033289078158021473218900683375885677533423805498022188185348656381150364523816507369826501146371654449765422851233259229
| 2025-04-16T17:45:47
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.127463
|
[
[
1.555575,
0.161437,
-1.203397
],
[
-5.310097,
-2.68386,
-1.706526
],
[
6.591033,
3.319676,
-4.876043
],
[
-2.623069,
0.17184,
5.260104
],
[
-0.354795,
2.413173,
-0.047833
],
[
3.443501,
0.342349,
-1.717546
],
[
-0.189179,
-2.745435,
1.673675
],
[
1.372031,
-0.121715,
-1.558155
],
[
-2.18175,
-4.026959,
-0.352496
],
[
-4.107997,
1.391151,
4.38079
],
[
-3.319967,
3.709048,
-2.53622
],
[
-6.515748,
-2.330139,
-4.210666
],
[
-0.393766,
2.230026,
-2.165671
],
[
1.206299,
-2.30408,
-1.378259
],
[
-1.586368,
-0.954701,
1.664108
],
[
-0.90568,
2.626837,
-0.612324
],
[
-4.59241,
-0.930192,
1.32635
],
[
4.320584,
-0.168839,
-1.599585
],
[
2.105844,
1.56328,
-6.898918
],
[
2.250203,
-1.619208,
0.953055
],
[
-0.726969,
1.315848,
-0.396686
],
[
4.529884,
-3.002952,
-2.608298
],
[
1.223302,
-0.699168,
0.193535
],
[
-2.476176,
0.862088,
-0.550018
],
[
-2.715618,
2.019616,
0.417705
],
[
0.552792,
-0.993042,
-1.434994
],
[
0.141518,
0.142429,
3.060092
],
[
-0.428077,
-0.663993,
1.279187
],
[
0.023782,
2.31833,
-1.641609
],
[
1.100389,
0.40846,
-0.574014
],
[
-1.098537,
0.810507,
-0.192294
],
[
1.305988,
0.018217,
-0.443354
],
[
1.736909,
1.385749,
0.732743
],
[
1.598975,
0.728971,
1.929114
],
[
-4.85413,
0.983826,
3.444393
],
[
-2.197837,
0.585856,
1.967519
],
[
1.32251,
-0.424236,
1.011524
],
[
7.36631,
1.577026,
1.718403
],
[
4.728235,
-0.180438,
0.336818
],
[
1.43278,
-1.248165,
0.80931
],
[
-0.466412,
2.392526,
0.419679
],
[
-2.921474,
-4.112,
2.420958
],
[
0.363374,
-3.096796,
-0.480584
],
[
0.005423,
0.24769,
2.232701
],
[
0.49724,
0.51524,
0.599596
],
[
0.466088,
2.46591,
1.062945
],
[
0.455495,
-0.177476,
-0.709688
],
[
-0.408563,
-1.708778,
1.577272
],
[
-1.850391,
-2.391188,
1.047679
],
[
-2.398041,
0.520136,
-1.568259
],
[
0.591257,
2.602716,
1.185473
],
[
0.904816,
-0.017664,
-5.02187
],
[
0.086106,
-2.171484,
2.326545
],
[
-0.031502,
0.059313,
1.291276
],
[
-0.084638,
-2.220449,
-0.534972
],
[
-2.225321,
-0.621773,
-0.934704
],
[
0.375951,
0.106072,
-0.500112
],
[
2.942582,
2.056815,
3.122138
],
[
0.517892,
0.504623,
0.881352
],
[
-0.157517,
-0.955497,
-1.86533
]
] |
[] | null | null | null | null | null | null | 8.845211
| 3.352677
| null |
CO_2152309401886969343480644
|
2152309401886969343480644127468016352309535977388147110665651117391453397329843931927512800119908295605232174122891518763868582505685641109284606663887258
|
12159005012265921667907044052017445347800890603865778142036754306378151542199725964858807348508338437536284402244071128511347650726311411698192377624678505
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.96117,
2.74081,
-0.05386
],
[
0.52515,
6.91844,
1.21345
],
[
3.66974,
3.39085,
2.90377
],
[
4.66651,
4.83268,
0.12628
],
[
-0.02718,
8.48883,
9.07313
],
[
9.66082,
8.39263,
5.91682
],
[
8.77272,
5.12243,
-0.1162
],
[
0.78263,
3.56491,
3.4921
],
[
2.70458,
8.19941,
6.27405
],
[
8.08833,
3.07742,
7.17104
],
[
2.51983,
8.71289,
1.05701
],
[
7.19279,
0.3524,
1.95675
],
[
0.18766,
0.88933,
2.08112
],
[
6.49793,
7.18885,
0.17601
],
[
0.49289,
6.86849,
4.04412
],
[
5.56026,
3.71765,
5.51813
],
[
0.52978,
1.69827,
5.99692
],
[
3.46709,
1.13068,
5.82941
],
[
4.39293,
5.90188,
7.75507
],
[
4.4348,
0.64653,
2.88113
],
[
3.41218,
6.95071,
7.02981
],
[
9.49075,
2.54896,
6.80329
],
[
-0.15231,
7.47368,
2.63269
],
[
6.14213,
0.50536,
3.20553
],
[
7.96276,
6.35358,
0.39797
],
[
5.55691,
3.5379,
0.12314
],
[
3.49665,
0.58703,
4.20845
],
[
5.09489,
3.85092,
3.82204
],
[
3.72751,
-0.292,
6.76498
],
[
3.58347,
4.34924,
1.44511
],
[
0.33811,
2.43812,
4.59727
],
[
9.29465,
7.17204,
4.87514
],
[
9.84673,
7.53954,
-0.55004
],
[
6.61613,
1.1972,
0.52289
],
[
2.43264,
3.74586,
3.65881
],
[
0.86585,
2.4611,
2.13401
],
[
0.18162,
5.14612,
3.60772
],
[
8.61417,
0.55231,
2.32516
],
[
2.02085,
7.21709,
1.27901
],
[
1.37375,
-0.12845,
2.42768
],
[
6.92618,
8.50183,
0.93093
],
[
3.68262,
4.93499,
8.67545
],
[
5.06209,
5.2115,
6.34416
],
[
8.92889,
8.44224,
7.30366
],
[
4.018,
9.07688,
1.42268
],
[
0.31191,
5.2612,
0.76215
],
[
3.87245,
1.95663,
2.19866
],
[
8.07969,
3.79733,
0.56379
],
[
4.71666,
2.35998,
5.89072
],
[
1.29496,
8.39004,
7.0573
],
[
-0.08332,
0.04124,
5.82019
],
[
8.14137,
4.33358,
8.2985
],
[
2.0446,
9.31011,
-0.53991
],
[
2.09797,
1.81445,
6.23592
],
[
9.91419,
0.67748,
0.08265
],
[
7.24326,
3.61396,
5.88187
],
[
1.88961,
7.44132,
4.78085
],
[
5.58306,
6.63462,
8.4449
],
[
5.34925,
6.18192,
0.75645
],
[
7.15157,
2.14826,
8.30602
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5315"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7251501971270915663667262
|
7251501971270915663667262075277373220187085723123261318776375273555940374355600990366103287482998825354589463972451363062273818788305760619667714212707021
| 2025-04-16T21:57:13
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.903095
|
[
[
1.518649,
2.963168,
-0.610652
],
[
0.233455,
0.022809,
2.809259
],
[
1.949315,
-0.275593,
-0.10301
],
[
-0.348178,
-3.815415,
-0.320158
],
[
-0.790076,
1.225876,
-0.349573
],
[
-3.294191,
0.750995,
-2.035524
],
[
-0.783246,
1.618054,
-1.428383
],
[
-1.025813,
-3.251274,
-1.948521
],
[
2.986029,
-1.68902,
-5.117694
],
[
4.268933,
-1.372676,
6.161291
],
[
1.395482,
1.466407,
2.763834
],
[
4.038981,
-4.060261,
1.02119
],
[
-1.832839,
2.378722,
-1.616711
],
[
-2.016826,
1.940095,
2.35922
],
[
0.70379,
-0.715901,
-1.626142
],
[
-1.587458,
1.83181,
-0.897212
],
[
-1.264702,
-2.318353,
-0.052462
],
[
-2.911658,
4.092395,
-3.160332
],
[
1.508796,
-0.179754,
-4.416257
],
[
-1.152363,
-5.3368,
2.627102
],
[
-0.750393,
-1.215751,
2.22176
],
[
2.232877,
-0.375148,
-0.218999
],
[
-1.221448,
-0.235644,
2.31376
],
[
-1.529096,
-0.632239,
-0.079032
],
[
4.669883,
-2.452696,
-0.599143
],
[
-0.588353,
0.743672,
0.156038
],
[
1.113364,
-0.744241,
2.396759
],
[
-0.204693,
-0.209083,
-1.529145
],
[
-0.033199,
-3.866008,
0.349835
],
[
-0.574089,
-1.676733,
-0.083785
],
[
-0.192438,
0.48556,
0.252492
],
[
2.410534,
0.676181,
-0.556802
],
[
0.666159,
0.231075,
-0.455382
],
[
-0.526342,
-0.417763,
0.514996
],
[
1.847682,
-0.28361,
-0.011346
],
[
-0.10491,
-3.588816,
0.170596
],
[
-2.460915,
4.645292,
2.370538
],
[
-0.227995,
1.513552,
-1.577533
],
[
1.513083,
-0.715515,
-0.647796
],
[
-1.498776,
-0.814757,
0.969188
],
[
-0.046387,
0.759302,
1.201437
],
[
0.862058,
-1.840734,
1.489695
],
[
1.013165,
-1.546076,
1.264382
],
[
-0.429304,
-0.647587,
-1.538518
],
[
-0.33593,
-0.608244,
-0.834729
],
[
-1.657322,
-1.041331,
-0.649362
],
[
-0.953908,
6.304635,
-0.878427
],
[
-0.84004,
-0.822485,
-0.634087
],
[
2.718296,
2.815328,
1.246794
],
[
-0.876435,
0.29097,
2.27567
],
[
0.562773,
0.504916,
2.091952
],
[
-0.189082,
-1.877142,
1.047459
],
[
-1.003744,
-0.571185,
-3.98478
],
[
1.142823,
0.31416,
-1.461353
],
[
0.692937,
1.071054,
2.476995
],
[
-7.848785,
1.070464,
-4.835989
],
[
-2.474625,
2.54741,
2.589132
],
[
1.61228,
1.235154,
1.004315
],
[
1.50812,
3.633855,
-0.573911
],
[
0.378859,
2.024433,
-1.320296
]
] |
[] | null | null | null | null | null | null | 9.280954
| 3.099659
| null |
CO_5540766699867661412916160
|
5540766699867661412916160129356785283042557087022187490760861881941125426034792923561463138553539932422075050394485836545264403194600212726703188879712089
|
6360984485823445474681216369921051075240360817096188905077252632131864506381777783465547110040076309298752148532834970735490100186276609057996257246625868
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.66499,
3.29137,
9.09359
],
[
0.87279,
7.90348,
0.20383
],
[
4.26545,
4.58168,
2.60627
],
[
4.89409,
6.21198,
0.07142
],
[
0.36223,
-0.11707,
8.94455
],
[
0.33306,
9.06022,
5.42198
],
[
8.7709,
5.40378,
8.58656
],
[
1.22347,
4.16424,
2.98343
],
[
2.96273,
8.09382,
5.19523
],
[
8.22084,
3.50571,
6.43776
],
[
2.78953,
0.36227,
0.79776
],
[
7.25507,
1.22863,
0.87551
],
[
0.29842,
1.92457,
1.32322
],
[
6.39449,
7.46541,
8.77193
],
[
0.77255,
7.16674,
3.34428
],
[
5.56026,
3.71765,
5.51813
],
[
0.80235,
2.13124,
5.41932
],
[
3.72364,
1.21612,
5.28365
],
[
4.17399,
6.20013,
7.31227
],
[
4.92382,
1.78731,
2.26539
],
[
3.82441,
6.93408,
5.80304
],
[
9.39783,
2.54968,
5.84247
],
[
0.44784,
7.57245,
1.73259
],
[
6.552,
1.38738,
2.3411
],
[
7.68559,
6.74138,
8.40627
],
[
5.24865,
4.10972,
9.30197
],
[
3.76359,
1.54498,
3.49482
],
[
4.96822,
4.45281,
4.12835
],
[
3.9028,
-0.26151,
5.63723
],
[
4.57385,
5.98608,
1.67087
],
[
1.15928,
3.04689,
4.15957
],
[
9.61556,
7.70775,
4.12131
],
[
-0.36407,
8.43021,
9.27509
],
[
7.14581,
2.55591,
0.06371
],
[
2.69065,
4.46682,
2.51585
],
[
0.35083,
3.67274,
1.66159
],
[
0.62957,
5.52579,
3.2578
],
[
8.95667,
1.01688,
1.58236
],
[
2.2392,
8.66798,
0.67601
],
[
1.90693,
1.57485,
1.51269
],
[
6.92747,
9.61892,
-0.68579
],
[
3.37003,
6.2191,
8.74311
],
[
4.73632,
4.83117,
6.52367
],
[
-0.10786,
-0.15551,
7.40937
],
[
4.33884,
0.73277,
1.15256
],
[
0.35546,
5.95045,
9.33647
],
[
4.93115,
3.22296,
1.81993
],
[
8.37558,
4.90851,
-0.3658
],
[
4.90958,
2.16597,
5.67941
],
[
1.63034,
8.29578,
5.91191
],
[
0.38229,
0.53202,
4.81025
],
[
8.84628,
4.97983,
6.96728
],
[
1.99447,
0.0676,
9.23043
],
[
2.24238,
1.71891,
6.17197
],
[
9.60005,
1.11948,
9.12664
],
[
7.2926,
3.78996,
5.31997
],
[
2.54554,
7.29785,
3.57668
],
[
5.32999,
7.27502,
7.56008
],
[
6.21903,
7.00668,
0.11329
],
[
7.23563,
2.67119,
7.64528
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8589"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7251541558214193319541216
|
7251541558214193319541216054181674586721189172946050689894275605214511043905127367115984787079949125789402166611697843063969770228681913100157484120124000
| 2025-04-16T18:29:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.885799
|
[
[
-0.988454,
0.228295,
-1.49806
],
[
2.796277,
1.893214,
1.807192
],
[
-0.039401,
5.561192,
-0.141589
],
[
1.477346,
-2.748214,
-5.486888
],
[
-3.092004,
1.825692,
-2.413032
],
[
-1.382993,
-1.934567,
-1.540822
],
[
0.038772,
-1.590834,
4.480622
],
[
2.789111,
4.153309,
3.591995
],
[
1.711705,
-0.815331,
1.91526
],
[
0.268594,
1.820808,
4.240861
],
[
-1.16576,
1.07784,
0.004721
],
[
-2.132815,
3.064563,
1.784168
],
[
-1.236983,
-0.846574,
-0.29276
],
[
-1.12623,
-0.465327,
-0.895282
],
[
-0.74476,
3.345391,
4.771757
],
[
-0.658649,
4.083486,
0.186317
],
[
-1.877734,
2.190225,
-2.036852
],
[
0.696501,
-2.189251,
-0.142461
],
[
-1.122892,
0.214175,
-0.41765
],
[
-1.487973,
-0.636634,
-1.576639
],
[
-0.125907,
-2.184694,
0.293115
],
[
-2.534601,
-2.403665,
0.97957
],
[
-0.095011,
1.458835,
-5.614869
],
[
-0.092154,
-0.895735,
0.301459
],
[
1.097965,
0.926483,
0.249314
],
[
2.512659,
-1.469193,
0.050656
],
[
-0.046388,
-0.377496,
2.103687
],
[
0.601164,
-1.562015,
1.755309
],
[
0.0524,
1.8119,
-2.108351
],
[
-2.843068,
-1.774075,
4.587132
],
[
-1.505489,
-0.886254,
-1.129604
],
[
-0.569275,
1.41367,
0.994917
],
[
0.289093,
-0.87249,
0.640252
],
[
0.287835,
-0.8896,
-0.841546
],
[
-0.84678,
0.90312,
-0.811685
],
[
-0.843597,
0.123848,
-0.658364
],
[
0.177325,
-4.582562,
0.099089
],
[
1.652078,
-0.377841,
0.055851
],
[
-2.984526,
-4.056962,
0.565681
],
[
3.452868,
-1.553036,
0.871378
],
[
1.382736,
1.220446,
0.255282
],
[
-0.501719,
2.824433,
-1.000268
],
[
-0.262145,
-0.703082,
-0.340375
],
[
-1.57414,
-0.274242,
0.187694
],
[
0.525611,
0.340914,
0.293464
],
[
-1.12441,
1.163723,
0.019329
],
[
1.667038,
-3.64202,
-1.483166
],
[
-0.212642,
0.266177,
-0.109723
],
[
0.96222,
1.301444,
0.133051
],
[
1.804448,
-1.059521,
0.747477
],
[
-2.132718,
-0.132732,
-0.589241
],
[
0.102509,
-2.071894,
-5.200302
],
[
3.453685,
0.682861,
-0.352837
],
[
2.538365,
0.294394,
1.073181
],
[
-0.147649,
-0.198194,
-0.203038
],
[
-0.557313,
-0.627458,
-1.833798
],
[
1.172336,
-0.943321,
-1.748122
],
[
0.055522,
-3.449481,
-0.259978
],
[
0.752888,
2.558868,
1.191757
],
[
1.737202,
1.473455,
0.527238
]
] |
[] | null | null | null | null | null | null | 6.311986
| 2.844249
| null |
CO_8729037671325337816775888
|
8729037671325337816775888606808424479953380506984545486191645542023905636950039294610168943217195634537250285563870317359691791171893313891076935450840197
|
7924382779704560481668800959780639474302048728782941548801064832921712531502381864237043230342037406617962239987560641890210540369926526297701012418836498
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.939,
2.79334,
9.39265
],
[
0.7653,
7.27653,
0.63168
],
[
4.11457,
3.99617,
2.80582
],
[
5.06503,
5.58333,
0.276
],
[
-0.05745,
9.21127,
8.99268
],
[
0.25208,
9.08442,
5.90875
],
[
8.74396,
4.98015,
8.83157
],
[
1.09103,
3.76556,
3.43938
],
[
2.94021,
8.25899,
5.68407
],
[
8.23584,
3.22056,
6.54468
],
[
2.41762,
-0.03391,
1.35963
],
[
7.31374,
0.7122,
1.39219
],
[
9.89819,
1.55282,
1.48274
],
[
6.85332,
7.65154,
-0.39307
],
[
0.96053,
6.8605,
3.73287
],
[
5.56026,
3.71765,
5.51813
],
[
1.0589,
2.17549,
6.08211
],
[
3.69753,
1.21225,
5.8399
],
[
4.70636,
6.22197,
7.51552
],
[
4.71693,
1.08132,
2.91798
],
[
3.7176,
7.17633,
6.59955
],
[
-0.03593,
3.36521,
6.56329
],
[
0.42704,
7.0287,
2.28627
],
[
6.27075,
0.86103,
2.718
],
[
8.04082,
6.59064,
-0.5237
],
[
5.98595,
4.33895,
-0.41459
],
[
3.7002,
0.8881,
4.17044
],
[
4.9313,
4.51251,
4.11845
],
[
4.09418,
-0.29146,
6.49027
],
[
4.61274,
4.96754,
1.56236
],
[
1.69092,
3.0686,
4.83727
],
[
-0.04136,
7.80356,
4.79252
],
[
9.86443,
8.333,
-0.55239
],
[
6.99715,
2.11646,
0.53535
],
[
2.52805,
4.10552,
2.80029
],
[
0.14019,
3.12021,
2.39016
],
[
0.62288,
5.36681,
4.01668
],
[
8.58072,
1.06424,
2.30177
],
[
2.35113,
8.15767,
0.68136
],
[
1.0939,
0.66773,
2.22294
],
[
7.0088,
9.04288,
0.30665
],
[
3.93252,
5.23554,
8.73056
],
[
5.43592,
5.05525,
6.59059
],
[
9.57439,
9.14201,
7.02632
],
[
3.92938,
0.25512,
1.71858
],
[
0.71843,
5.87066,
-0.22213
],
[
4.39448,
2.57305,
2.48564
],
[
8.7575,
4.12003,
-0.22186
],
[
4.81651,
2.34457,
5.94456
],
[
1.69629,
8.88484,
6.46805
],
[
0.38727,
0.76401,
5.69311
],
[
8.2448,
4.75646,
7.4189
],
[
1.47091,
-0.11946,
9.80475
],
[
2.38541,
1.66231,
6.73627
],
[
9.55626,
1.2179,
-0.09523
],
[
7.19514,
3.54126,
5.38889
],
[
2.32685,
7.62422,
4.32491
],
[
5.62793,
7.56756,
8.16301
],
[
5.91251,
6.8224,
0.62366
],
[
7.19393,
2.25728,
7.6576
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2164"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7251817532805935435791834
|
7251817532805935435791834628326885294860847091004982148127908621314915080533069619934358936425333782184736647331479361214338811987204453255632808200233682
| 2025-04-16T17:15:37
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.207461
|
[
[
-0.278547,
1.430692,
-1.645994
],
[
-1.212264,
-1.532126,
-0.9769
],
[
4.837024,
0.082826,
0.121975
],
[
0.77959,
-1.613362,
-1.619562
],
[
-1.038527,
-0.809166,
1.188266
],
[
2.449608,
0.181869,
0.102701
],
[
-1.644959,
0.131686,
-0.667304
],
[
-0.528183,
-0.609044,
3.853376
],
[
-1.556999,
1.096381,
-3.975218
],
[
2.918266,
-3.176598,
2.839283
],
[
1.214767,
3.420679,
2.860327
],
[
-2.934292,
-0.875894,
3.539154
],
[
1.409694,
1.094784,
0.394821
],
[
1.21644,
-0.663572,
0.048705
],
[
-0.048262,
-4.899762,
-2.17881
],
[
-2.399458,
1.344627,
2.376623
],
[
-6.066559,
4.655298,
-1.968351
],
[
-0.90978,
-0.583428,
0.994915
],
[
-0.982152,
1.003629,
1.392259
],
[
-1.105372,
0.791335,
-0.413688
],
[
-1.049323,
1.794493,
-1.328912
],
[
3.723698,
-1.643089,
-2.322627
],
[
-1.698316,
-0.372629,
1.747361
],
[
3.41388,
-1.249906,
-0.494431
],
[
-1.406105,
0.206926,
-1.659427
],
[
-0.775637,
0.098481,
-0.314063
],
[
-1.974328,
-0.793129,
0.691249
],
[
0.019434,
-0.520637,
-0.608925
],
[
-2.263014,
-1.969457,
1.326721
],
[
-1.907765,
-0.326755,
1.054364
],
[
1.26659,
-0.771186,
0.036857
],
[
-0.772692,
1.251639,
2.178093
],
[
-0.934291,
1.465045,
-2.263824
],
[
0.976399,
0.07669,
-1.32179
],
[
-2.896545,
-0.176414,
0.737267
],
[
-0.617908,
-2.327845,
-1.448458
],
[
0.150253,
4.580921,
-0.307752
],
[
-1.164297,
0.491187,
-2.713595
],
[
0.527665,
-1.415963,
-0.36764
],
[
1.654349,
-0.141205,
-0.843428
],
[
2.656574,
4.485374,
0.679349
],
[
1.831953,
-0.764141,
0.76014
],
[
1.85134,
-2.591027,
-2.410364
],
[
1.725917,
0.410094,
-0.187515
],
[
-2.33601,
-0.106947,
-0.336374
],
[
2.758864,
0.706689,
-0.002948
],
[
0.138561,
-0.979905,
0.169389
],
[
-0.77366,
-1.513998,
-0.078714
],
[
2.353522,
2.779177,
0.553766
],
[
0.168225,
-0.29209,
0.485154
],
[
0.277868,
-1.285867,
0.844234
],
[
1.084311,
3.952345,
2.726524
],
[
-0.60409,
0.712055,
-1.489408
],
[
4.85799,
-1.932148,
-0.41754
],
[
-0.667681,
-1.837554,
-1.453506
],
[
-5.020126,
0.464656,
-4.401064
],
[
3.064855,
0.168714,
3.173014
],
[
0.606327,
-1.423684,
1.382864
],
[
-0.267538,
-0.294906,
0.21701
],
[
-2.125279,
0.594686,
1.728513
]
] |
[] | null | null | null | null | null | null | 7.89616
| 2.890131
| null |
CO_1063120303517925188095677
|
10631203035179251880956770770315698696184863031480359775361621908646950781618036340908910915331566195056553007972591079908273049798154420265714738121572954
|
13283263983082419208573658154837033127448398985313661732637435267638387923153459616878689644150749078948608859435613643175835876735807383414558644823798403
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.63976,
3.81966,
-0.16059
],
[
1.05061,
7.80127,
0.88917
],
[
4.03065,
4.38849,
2.65942
],
[
5.19058,
6.00751,
0.27471
],
[
0.21196,
-0.22245,
9.28499
],
[
9.55182,
8.98995,
5.51819
],
[
8.90157,
5.42864,
8.98299
],
[
1.01346,
4.1908,
3.30781
],
[
2.70821,
8.36268,
5.88824
],
[
8.23934,
3.4459,
6.96569
],
[
2.75015,
-0.07708,
0.96693
],
[
7.61984,
1.03688,
1.23365
],
[
0.34809,
1.74705,
1.79518
],
[
6.47137,
7.4843,
9.11282
],
[
0.48117,
7.35025,
3.90472
],
[
5.56026,
3.71765,
5.51813
],
[
0.60872,
1.92848,
5.81224
],
[
3.65426,
1.39551,
5.30294
],
[
4.49773,
6.26241,
7.44002
],
[
4.7916,
1.54958,
2.26988
],
[
3.30652,
7.07194,
6.66694
],
[
9.46435,
2.5006,
6.61366
],
[
0.44208,
7.66828,
2.31732
],
[
6.32191,
1.29818,
2.42926
],
[
8.35924,
7.32403,
-0.70963
],
[
6.27973,
4.77246,
-0.20248
],
[
4.21605,
1.52283,
3.78336
],
[
5.03188,
4.31147,
4.09497
],
[
3.88397,
-0.15486,
5.83239
],
[
4.77805,
5.5719,
1.75414
],
[
0.44706,
3.02507,
4.48078
],
[
9.23126,
7.75654,
4.41533
],
[
0.29201,
9.00481,
0.13276
],
[
7.42411,
2.60031,
0.85465
],
[
2.60386,
4.7237,
3.138
],
[
0.60961,
3.42694,
1.98974
],
[
0.2431,
5.43136,
3.95642
],
[
9.0526,
0.95452,
2.2101
],
[
2.60309,
8.2232,
1.0306
],
[
1.69199,
0.85374,
2.10954
],
[
6.87506,
9.48956,
-0.15508
],
[
3.72817,
5.8621,
8.89881
],
[
4.89123,
4.94972,
6.69903
],
[
8.97558,
9.10499,
7.11847
],
[
4.33149,
0.40919,
1.19867
],
[
0.68959,
6.46507,
0.00953
],
[
4.25846,
3.05644,
1.75816
],
[
8.80319,
4.93997,
0.21406
],
[
4.7153,
2.32535,
6.02537
],
[
1.21254,
8.9533,
6.37876
],
[
9.68338,
0.55016,
5.0688
],
[
8.81738,
4.82739,
7.40476
],
[
1.89615,
-0.392,
9.36201
],
[
2.12976,
2.01659,
6.04959
],
[
0.25478,
1.79972,
0.13704
],
[
7.15868,
3.62815,
5.92395
],
[
1.90626,
7.92513,
4.24616
],
[
5.63781,
7.49783,
7.64391
],
[
6.03898,
7.35858,
0.42263
],
[
7.75874,
2.61719,
8.28834
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9132"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7251324555578928337436596
|
7251324555578928337436596907273274842796795318349655078245860047379102758362990573077297136337689935048576591351697127244971954559802035479554719111606707
| 2025-04-16T21:57:13
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.698514
|
[
[
-1.411939,
-0.279529,
0.448752
],
[
2.874914,
-0.438217,
-0.7794
],
[
0.553172,
-2.745068,
0.294956
],
[
-0.879706,
-1.77742,
0.582982
],
[
2.473563,
3.307792,
3.481002
],
[
-0.171322,
0.946091,
-0.573319
],
[
-0.345936,
-0.409814,
1.058907
],
[
3.939175,
3.780074,
-1.507602
],
[
-2.74803,
1.794267,
1.562513
],
[
0.179623,
2.088214,
1.300496
],
[
-2.375556,
-2.758396,
0.863284
],
[
-0.877358,
-2.639459,
0.973016
],
[
-3.508893,
-4.925142,
-1.977243
],
[
-0.498784,
4.042264,
1.295462
],
[
4.340834,
-5.244672,
-0.033235
],
[
-0.134677,
3.228241,
-4.927728
],
[
0.864791,
-3.02695,
2.092543
],
[
-3.13785,
5.33375,
-2.522312
],
[
-4.730672,
-2.596233,
-2.421222
],
[
3.214004,
2.031997,
1.473715
],
[
3.834857,
-3.524937,
3.103674
],
[
-0.856946,
0.53786,
-0.312771
],
[
-0.978536,
0.772684,
-0.558788
],
[
-1.643698,
-0.160528,
1.19156
],
[
3.918135,
-2.765048,
1.493495
],
[
0.567808,
0.248552,
-0.606152
],
[
-0.045242,
-1.175369,
3.242391
],
[
0.929061,
0.052411,
2.155754
],
[
-0.201127,
-4.086543,
1.232505
],
[
0.539176,
1.574737,
-0.445005
],
[
-0.682148,
-1.364912,
0.486116
],
[
-0.713291,
1.067702,
1.653663
],
[
-1.161085,
-1.510365,
0.89777
],
[
-0.610459,
2.49797,
-0.710554
],
[
-6.326122,
-0.241581,
0.245652
],
[
1.888466,
1.574998,
1.674454
],
[
-1.403363,
1.989297,
-0.217243
],
[
3.773202,
1.878578,
0.621259
],
[
0.137744,
4.259663,
-1.063826
],
[
0.617579,
0.827813,
-0.867582
],
[
-1.214058,
-2.343476,
-1.81537
],
[
3.462734,
-0.749008,
-0.719541
],
[
-0.755283,
2.752329,
1.002692
],
[
-1.749209,
-1.034464,
-3.015267
],
[
-2.098209,
-1.401613,
-1.993174
],
[
-1.647463,
-0.915667,
0.967794
],
[
0.10256,
3.437022,
-0.983394
],
[
0.90094,
4.109503,
0.603474
],
[
0.762153,
-1.110115,
0.130687
],
[
1.941452,
-0.002474,
-1.756801
],
[
1.650956,
0.790637,
1.10998
],
[
0.909896,
-1.730906,
-3.061819
],
[
1.709345,
0.214732,
-0.125434
],
[
0.471766,
-0.772328,
-2.463003
],
[
1.160349,
-1.12815,
1.636027
],
[
-0.363199,
-2.288113,
1.607749
],
[
-1.857531,
0.477909,
-2.193635
],
[
-0.01771,
2.048131,
-0.516428
],
[
-1.064737,
-1.318306,
0.384791
],
[
-1.487954,
-1.187158,
-2.704563
]
] |
[] | null | null | null | null | null | null | 6.808122
| 3.228633
| null |
CO_1121634279105706768752247
|
11216342791057067687522476429677506529135188839300557473194153622354724559760604500796332367586990472986793524877259371399728246597866559389122776041240906
|
4397197424795535489155315470167135647524305568190896009665785864916232099879622556448342112946587707050012607832533773562928217852979152598354034015588684
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.97898,
3.32473,
8.95565
],
[
0.5229,
8.03891,
0.28659
],
[
4.44044,
4.30328,
2.38036
],
[
5.16137,
6.22279,
-0.09597
],
[
-0.11052,
-0.10109,
8.67525
],
[
-0.08285,
9.19865,
5.31884
],
[
8.83086,
5.42369,
8.50619
],
[
1.14238,
4.18721,
2.82109
],
[
2.79364,
8.28335,
5.12283
],
[
8.28523,
3.61937,
6.24244
],
[
2.56629,
0.24106,
0.5245
],
[
7.42801,
1.25395,
0.57959
],
[
0.34756,
2.25099,
0.94222
],
[
6.52266,
7.53722,
8.7654
],
[
0.4705,
7.46477,
3.24525
],
[
5.56026,
3.71765,
5.51813
],
[
0.6625,
2.25289,
5.18431
],
[
3.83658,
1.17871,
5.04887
],
[
4.42883,
6.3088,
7.2012
],
[
4.80062,
1.2071,
1.97676
],
[
3.27485,
7.18497,
6.10963
],
[
9.69673,
2.81781,
5.98737
],
[
-0.05247,
7.69752,
1.76158
],
[
6.43969,
0.86557,
1.81697
],
[
7.81306,
6.73488,
8.63244
],
[
5.76127,
4.4167,
9.2682
],
[
3.88611,
1.12131,
3.31933
],
[
5.07697,
4.32138,
3.85251
],
[
3.96571,
-0.24066,
5.58586
],
[
4.61097,
5.45473,
1.25257
],
[
0.72883,
3.34128,
4.05586
],
[
9.42081,
7.87202,
3.94792
],
[
9.49802,
8.66443,
9.02264
],
[
6.95002,
2.41769,
-0.35738
],
[
2.90154,
4.17503,
2.64231
],
[
0.28287,
3.7128,
1.48413
],
[
0.81088,
5.71966,
3.23155
],
[
8.86713,
1.39357,
1.17268
],
[
2.1508,
8.26096,
0.5752
],
[
1.55401,
1.2252,
1.49263
],
[
6.93969,
9.13304,
9.03699
],
[
3.51696,
6.1172,
8.66687
],
[
4.81382,
4.67197,
6.57332
],
[
9.23704,
-0.30373,
6.92001
],
[
4.1536,
0.47161,
0.74999
],
[
0.29152,
6.196,
9.15463
],
[
4.82532,
2.76976,
1.77478
],
[
8.43857,
3.90746,
9.30765
],
[
4.86666,
2.27621,
5.63598
],
[
1.33533,
8.78736,
5.9769
],
[
-0.18126,
0.74967,
4.82188
],
[
8.55934,
5.11995,
6.99388
],
[
1.54268,
-0.16666,
8.93263
],
[
2.22288,
1.88638,
5.79311
],
[
9.59903,
1.45413,
8.79735
],
[
7.19078,
4.10634,
5.07249
],
[
2.1386,
7.76674,
3.76946
],
[
5.84853,
6.93701,
7.39421
],
[
6.01592,
7.63014,
0.13108
],
[
7.38939,
2.95,
7.44336
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5641"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7252371970851218016174028
|
7252371970851218016174028118069059745173043420780555815905134497235310462695633225529692658479786694009566419061529804229300762770157185254798205496574622
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.275515
|
[
[
4.447003,
0.567437,
1.660031
],
[
0.349021,
-0.516026,
2.325106
],
[
2.158395,
-1.018552,
0.660096
],
[
-2.897706,
-1.177033,
0.460877
],
[
-5.383031,
-1.177108,
-1.544466
],
[
2.857856,
3.76653,
-0.082979
],
[
-3.606193,
-3.000744,
-1.440958
],
[
-1.230075,
-3.152005,
-0.419314
],
[
-3.000039,
2.431468,
-0.299581
],
[
2.14355,
-0.919676,
-1.896814
],
[
-0.719976,
-1.831316,
-1.916035
],
[
5.338695,
2.446425,
-1.350852
],
[
-1.602021,
0.199825,
1.841744
],
[
1.476866,
-2.121311,
6.462116
],
[
-0.141339,
0.02402,
-3.548135
],
[
0.447178,
-4.099998,
-2.559914
],
[
-1.676715,
-3.22019,
1.440755
],
[
1.677865,
-0.025381,
-0.006057
],
[
-3.30028,
-0.456409,
-1.758784
],
[
-5.350041,
-0.173494,
0.898011
],
[
1.153732,
-2.291961,
2.434965
],
[
-0.674235,
1.496336,
-0.68948
],
[
0.737954,
0.290622,
-0.255024
],
[
2.112408,
-1.186995,
0.55426
],
[
2.167589,
0.482333,
-1.277792
],
[
-1.339898,
0.481669,
-0.808191
],
[
1.07805,
0.182134,
0.237452
],
[
-1.323626,
-2.04536,
1.644646
],
[
0.03818,
0.852975,
-0.729302
],
[
-0.284372,
-1.396677,
-0.389388
],
[
1.041241,
2.406416,
-0.604019
],
[
-1.806088,
1.81473,
2.646234
],
[
1.83379,
-1.940464,
0.301107
],
[
-0.20045,
-2.398916,
1.134915
],
[
1.041956,
0.44369,
-1.439642
],
[
1.778652,
-0.375061,
1.973659
],
[
0.087924,
2.510802,
0.851225
],
[
-1.292054,
0.677795,
-2.719221
],
[
-0.549495,
1.112385,
-0.355145
],
[
0.902217,
-0.907208,
1.163293
],
[
-1.542236,
0.009453,
-2.288175
],
[
3.512762,
0.036033,
-1.461801
],
[
-0.617401,
-0.115056,
-0.237401
],
[
1.825226,
-0.787211,
-0.262917
],
[
-0.424841,
1.595144,
1.828866
],
[
3.505793,
3.886925,
1.197009
],
[
-1.788551,
4.278392,
-1.079945
],
[
0.081309,
-0.292519,
-2.409833
],
[
-0.115196,
-0.132445,
0.330925
],
[
-1.18543,
-0.377528,
-0.815994
],
[
0.943193,
-0.566512,
0.274221
],
[
0.559816,
0.6422,
1.377774
],
[
4.314161,
-0.36819,
1.703555
],
[
-1.597779,
0.039304,
-0.845674
],
[
-1.270418,
0.724647,
-0.960376
],
[
-2.752621,
1.978682,
0.364387
],
[
0.978246,
-0.687565,
0.08863
],
[
-1.178512,
2.459871,
-2.773103
],
[
0.947833,
2.487052,
0.126258
],
[
-2.674693,
-1.57578,
3.217376
]
] |
[] | null | null | null | null | null | null | 6.959888
| 2.950876
| null |
CO_7046954614790742709183933
|
7046954614790742709183933980773171783446395977218330205987651215110520892658663450862057846848183151206306890348478593185172790119985051478154129740132817
|
10342883609942240645087591889747245063996780037241630571769568924702491047259418932824116538889608319838342669950081341491440052435163394566474520342036798
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.1886,
2.20492,
9.31525
],
[
0.29997,
7.00811,
0.8009
],
[
3.97298,
3.71739,
2.9599
],
[
4.6264,
5.0216,
0.20409
],
[
-0.30846,
8.80905,
8.86821
],
[
-0.27953,
7.89567,
6.09089
],
[
8.19664,
4.45735,
9.25289
],
[
0.84531,
3.20973,
3.36539
],
[
2.72905,
7.51431,
5.62645
],
[
7.98816,
2.74878,
6.85999
],
[
2.19699,
9.32479,
0.5568
],
[
6.91675,
0.16804,
1.65189
],
[
9.79726,
1.19345,
1.26062
],
[
6.44745,
7.30235,
-0.40011
],
[
0.50592,
6.21017,
3.94865
],
[
5.56026,
3.71765,
5.51813
],
[
0.47499,
1.32686,
5.82548
],
[
3.39049,
0.83812,
5.40368
],
[
4.34816,
5.665,
7.58459
],
[
4.51262,
0.63915,
2.5706
],
[
3.74433,
6.43991,
6.17145
],
[
9.43384,
1.82963,
6.63649
],
[
-0.05808,
6.72064,
2.43275
],
[
5.90081,
0.0283,
2.88341
],
[
7.58155,
6.237,
-0.56923
],
[
5.23026,
3.55473,
-0.25638
],
[
3.31801,
0.41502,
3.76767
],
[
5.15398,
4.50198,
4.00466
],
[
3.48539,
9.00027,
5.53223
],
[
3.86026,
4.75987,
1.69146
],
[
0.29488,
1.82996,
4.29399
],
[
9.4498,
6.56232,
4.6743
],
[
9.44386,
8.20628,
-0.29488
],
[
6.60923,
1.42332,
0.38727
],
[
2.48154,
3.29826,
3.61794
],
[
-0.00845,
2.89198,
1.89355
],
[
0.28845,
4.56207,
3.91389
],
[
8.56527,
0.51322,
2.28563
],
[
1.87762,
7.64639,
0.83743
],
[
1.32002,
0.67429,
1.80207
],
[
7.03748,
8.40282,
0.66572
],
[
3.1827,
5.0468,
8.83788
],
[
5.39071,
4.56723,
6.91096
],
[
8.83538,
8.25309,
7.09578
],
[
3.83181,
9.54025,
0.63888
],
[
-0.00535,
5.33383,
0.26507
],
[
4.85115,
2.18102,
2.68472
],
[
7.73684,
3.80516,
0.20164
],
[
4.52747,
2.2058,
5.51706
],
[
1.38019,
7.66657,
6.61928
],
[
-0.19957,
9.4506,
5.28185
],
[
8.31742,
4.13375,
7.59763
],
[
1.2165,
8.9805,
8.82823
],
[
2.11173,
1.40935,
6.25952
],
[
9.54086,
0.89386,
-0.29844
],
[
7.2403,
2.98914,
5.4049
],
[
1.92454,
6.98486,
4.23225
],
[
5.19465,
6.82132,
8.26728
],
[
5.55851,
6.20176,
0.5882
],
[
6.86426,
2.03745,
7.74214
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8896"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7248964487559503713097251
|
7248964487559503713097251024983224467893229743985204593830948024812443218398136716520710430982769445160667010948068414568053370063865733590744948631946608
| 2025-04-16T15:09:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.77882
|
[
[
-1.912419,
0.662867,
-0.41268
],
[
0.363359,
0.535625,
0.127745
],
[
-4.425328,
3.0389,
-2.823484
],
[
2.670902,
-1.107946,
-2.788327
],
[
0.268559,
1.220345,
3.582633
],
[
-1.980657,
2.497074,
-1.843632
],
[
-1.771596,
1.474677,
3.435034
],
[
1.474358,
1.295164,
-2.402176
],
[
6.212663,
-2.3443,
-5.959924
],
[
1.508468,
-0.621226,
0.33365
],
[
0.135179,
0.393675,
3.293297
],
[
2.020672,
-0.287297,
0.498932
],
[
-1.382348,
-1.062633,
3.271021
],
[
1.73715,
0.734064,
3.30605
],
[
0.5443,
-0.443189,
0.98213
],
[
1.991721,
1.571384,
-4.772828
],
[
0.33433,
2.497642,
0.310274
],
[
2.225768,
0.528608,
-1.358483
],
[
1.358679,
1.56325,
1.620877
],
[
0.239984,
0.862175,
-0.632696
],
[
0.757422,
-2.545002,
-0.159078
],
[
0.204803,
-0.028904,
-0.361218
],
[
0.472482,
0.607263,
-0.000722
],
[
-1.580057,
-0.692836,
0.335238
],
[
2.948934,
0.137559,
-0.3347
],
[
-1.38345,
1.396525,
0.074463
],
[
-0.189573,
1.731445,
0.702675
],
[
0.221906,
-0.022194,
2.594318
],
[
-0.915973,
0.26767,
-0.329555
],
[
-0.827973,
-1.360783,
1.114835
],
[
-1.197579,
-0.197456,
-0.357104
],
[
-0.574289,
-3.018851,
-1.922608
],
[
1.751087,
-0.219033,
0.12804
],
[
-0.127289,
1.469852,
-0.930187
],
[
3.638672,
-0.470047,
0.646007
],
[
-0.368857,
1.534724,
0.957429
],
[
0.10677,
-1.713381,
0.909882
],
[
-1.409377,
-0.094722,
-1.075865
],
[
-1.910626,
-0.221238,
0.118507
],
[
0.945318,
-2.036944,
-0.682605
],
[
0.021028,
-1.130433,
0.10789
],
[
-0.64406,
-2.400773,
1.049784
],
[
-2.577249,
1.895258,
0.923057
],
[
0.555208,
0.365326,
-0.036603
],
[
1.786217,
-0.25414,
0.184986
],
[
-1.557579,
-0.832058,
-1.638736
],
[
0.260998,
-3.196891,
0.350018
],
[
2.009086,
1.892232,
0.168777
],
[
-1.804121,
-3.190534,
-0.175959
],
[
-5.059825,
1.158947,
3.80299
],
[
-0.898599,
0.516471,
1.565907
],
[
-0.932338,
-2.581555,
-2.619012
],
[
-2.722757,
-0.418753,
-3.323575
],
[
-0.443941,
-1.447999,
0.437807
],
[
-0.159623,
-0.678604,
-2.401271
],
[
-1.180723,
-1.500317,
2.142741
],
[
-0.910297,
1.279028,
2.548674
],
[
-0.284493,
0.034943,
-1.404666
],
[
-0.358166,
0.949925,
1.267814
],
[
2.720024,
2.000266,
-2.151348
]
] |
[] | null | null | null | null | null | null | 8.922646
| 2.694418
| null |
CO_4311865268962181426827984
|
4311865268962181426827984743582796275477111273980723043378450503322222325496082996932013805080509653706047941693628645570962476983597210316585818499285985
|
5543159347856700775576339910369497759511168198565414904200232936668142745048012382251007127193400622274725253952491168756764016547427537217071093290498687
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.57558,
2.72117,
9.03454
],
[
0.58642,
7.87192,
0.1014
],
[
4.149,
4.1877,
2.68258
],
[
4.72689,
5.65545,
-0.0583
],
[
0.0691,
-0.2169,
8.49882
],
[
0.3138,
8.90724,
5.35691
],
[
8.57589,
4.93359,
8.52393
],
[
0.72206,
4.12885,
2.95933
],
[
2.76188,
8.19603,
5.10301
],
[
8.05155,
3.13693,
6.40258
],
[
2.49273,
0.23621,
0.41288
],
[
7.30864,
0.69479,
0.80751
],
[
0.14304,
1.97245,
0.85223
],
[
6.14631,
7.11111,
8.60589
],
[
0.59861,
7.31331,
3.03029
],
[
5.56026,
3.71765,
5.51813
],
[
0.56158,
1.88948,
5.19358
],
[
3.5704,
1.27196,
5.20712
],
[
4.26045,
6.07558,
6.89497
],
[
4.7456,
1.30263,
2.18992
],
[
3.36013,
6.91216,
5.82838
],
[
9.3016,
2.0864,
5.91891
],
[
0.07208,
8.01364,
1.65938
],
[
6.39109,
0.95086,
2.15016
],
[
7.22688,
5.92244,
8.31134
],
[
5.25726,
3.6356,
9.38135
],
[
4.00725,
0.83587,
3.58841
],
[
5.0652,
4.35523,
3.93704
],
[
3.87006,
-0.2683,
5.76253
],
[
4.3052,
5.50515,
1.48009
],
[
0.41184,
3.21054,
4.2432
],
[
9.72418,
7.81502,
3.9887
],
[
9.37969,
8.25307,
8.56368
],
[
6.80905,
1.83713,
-0.1764
],
[
2.33372,
4.29075,
2.79599
],
[
0.22089,
3.41018,
1.54013
],
[
0.21006,
5.74495,
2.84806
],
[
8.92291,
1.03245,
1.27972
],
[
2.21201,
8.37381,
0.0639
],
[
1.54537,
1.31856,
1.33329
],
[
7.02965,
9.11976,
-0.6294
],
[
3.54304,
5.74465,
8.33593
],
[
5.4494,
4.93396,
6.50553
],
[
9.29356,
9.20694,
6.17693
],
[
3.93768,
0.59373,
0.95645
],
[
0.27945,
6.29868,
-0.20694
],
[
4.60358,
2.96037,
1.80325
],
[
7.89517,
3.58296,
9.32672
],
[
4.69178,
2.45267,
5.73258
],
[
1.70618,
8.62435,
6.05876
],
[
0.67711,
0.33784,
4.69992
],
[
9.04336,
4.4216,
7.11792
],
[
1.79422,
0.07264,
8.83798
],
[
2.22256,
2.17285,
5.52797
],
[
9.53358,
1.14661,
8.8363
],
[
7.24667,
3.74692,
5.07818
],
[
2.25017,
7.58948,
3.44514
],
[
5.21585,
7.37707,
7.36726
],
[
5.80692,
6.84671,
-0.09631
],
[
6.73651,
2.328,
7.40999
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9235"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7248476508489698627451571
|
7248476508489698627451571648224820879668982866214318087932303066493279771847159274311604416328585634744774278615989172992970757249509839756824721936467322
| 2025-04-17T18:16:17
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.100934
|
[
[
1.812746,
4.192891,
-2.786521
],
[
2.01909,
-2.62914,
2.89229
],
[
1.687994,
-1.132474,
-1.530703
],
[
1.623905,
-1.892806,
-0.380353
],
[
-1.130448,
2.149103,
-2.90261
],
[
-4.126199,
-0.759698,
-0.861261
],
[
1.032353,
-0.755345,
-1.456826
],
[
-0.964366,
-0.84615,
-1.17216
],
[
0.748552,
0.627025,
-6.792362
],
[
0.863525,
1.662563,
3.738853
],
[
1.878572,
0.573702,
1.595642
],
[
4.069376,
-2.055196,
0.862847
],
[
-0.365785,
2.708033,
-1.382104
],
[
-3.155246,
1.539253,
1.729097
],
[
1.376315,
1.269135,
0.478223
],
[
-1.962627,
1.863957,
-0.977755
],
[
-2.618188,
-2.226822,
-1.607427
],
[
-3.612826,
-1.398184,
-3.163117
],
[
1.677271,
-0.202402,
-4.532167
],
[
-3.543974,
-3.45926,
1.571214
],
[
1.995109,
-4.59982,
4.797703
],
[
4.043252,
-1.490923,
-1.455021
],
[
-1.546237,
0.18378,
1.206237
],
[
0.193593,
-1.353834,
-0.238869
],
[
2.973725,
0.021543,
-0.746512
],
[
-0.67458,
0.374623,
-0.270186
],
[
1.382595,
-0.767791,
2.429862
],
[
-0.361955,
0.218924,
-1.318668
],
[
-0.200049,
0.283539,
-0.433987
],
[
-0.682839,
-1.569286,
0.80674
],
[
-0.743115,
-0.602217,
1.861149
],
[
2.197352,
0.122919,
-0.582502
],
[
-0.923033,
0.944515,
-0.968386
],
[
-0.327557,
-3.043123,
2.075149
],
[
2.031928,
-0.255405,
0.172167
],
[
-0.855589,
-3.186574,
-0.489606
],
[
-2.357461,
-0.539941,
1.516149
],
[
-1.592896,
0.664408,
-1.13266
],
[
0.656161,
-0.834658,
-0.76379
],
[
-2.58133,
-0.029163,
1.367662
],
[
0.117866,
-0.30391,
0.875506
],
[
1.465461,
-2.227242,
1.196582
],
[
0.222555,
-0.031175,
1.963521
],
[
-0.180287,
-0.567866,
1.074416
],
[
0.790033,
-0.047955,
0.471247
],
[
-1.299035,
0.700171,
0.367256
],
[
-1.002837,
5.598813,
-0.2852
],
[
-0.972814,
-0.776514,
-0.243313
],
[
3.554917,
3.379031,
1.741494
],
[
-0.090007,
-0.341913,
2.851295
],
[
0.766201,
4.560012,
-0.169928
],
[
-0.656295,
-2.744763,
0.30666
],
[
-1.119357,
-0.609934,
-3.713219
],
[
2.149515,
0.490591,
-0.794592
],
[
1.204697,
0.38343,
1.913524
],
[
-3.483526,
0.164072,
-1.681641
],
[
-1.998496,
3.332902,
2.42482
],
[
1.828248,
1.000496,
1.03896
],
[
-0.769272,
2.472778,
-0.586466
],
[
-0.437005,
1.776796,
0.104157
]
] |
[] | null | null | null | null | null | null | 6.939507
| 3.015616
| null |
CO_2948797750574799503373497
|
2948797750574799503373497313541052223394654405128181360497599533325799747126736999843860785527420376459208745866377427616570387370026649038750047711654511
|
9363939828418164061972488094115728799413699313512864150591073529136528572594826802035935095045748258712653962725857653278799762729836128117917770918623941
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.70374,
3.31121,
9.14987
],
[
0.85062,
7.94276,
0.20977
],
[
4.24892,
4.60339,
2.6363
],
[
4.91283,
6.19113,
0.04396
],
[
0.36144,
-0.08635,
8.98021
],
[
0.35717,
9.04635,
5.4177
],
[
8.74407,
5.45811,
8.57941
],
[
1.21536,
4.17661,
2.97137
],
[
2.98388,
8.08985,
5.18296
],
[
8.23105,
3.47255,
6.45621
],
[
2.75106,
0.39557,
0.84413
],
[
7.25333,
1.21491,
0.86438
],
[
0.26205,
1.94121,
1.32602
],
[
6.45126,
7.48762,
8.79087
],
[
0.75482,
7.17405,
3.28304
],
[
5.56026,
3.71765,
5.51813
],
[
0.82783,
2.13646,
5.44788
],
[
3.7317,
1.27689,
5.28337
],
[
4.17437,
6.21989,
7.28823
],
[
4.95539,
1.74651,
2.25885
],
[
3.79023,
6.96233,
5.74924
],
[
9.36878,
2.5584,
5.8634
],
[
0.42854,
7.58689,
1.72544
],
[
6.52953,
1.38662,
2.32641
],
[
7.71673,
6.69918,
8.43652
],
[
5.29875,
4.16297,
9.33856
],
[
3.74853,
1.52714,
3.47761
],
[
4.95658,
4.40755,
4.1166
],
[
3.94139,
-0.29867,
5.63324
],
[
4.5798,
5.95945,
1.614
],
[
1.20998,
3.06559,
4.14471
],
[
9.63304,
7.72845,
4.09336
],
[
-0.3109,
8.43604,
9.26252
],
[
7.13536,
2.61033,
0.09714
],
[
2.67167,
4.47859,
2.45119
],
[
0.35534,
3.65314,
1.69961
],
[
0.68663,
5.60689,
3.27617
],
[
8.98352,
1.06734,
1.59909
],
[
2.26106,
8.67192,
0.69002
],
[
1.88737,
1.57586,
1.53418
],
[
6.94657,
9.68454,
-0.71573
],
[
3.3543,
6.27463,
8.72604
],
[
4.74149,
4.78997,
6.51259
],
[
-0.09272,
-0.11229,
7.3719
],
[
4.31018,
0.75602,
1.06733
],
[
0.33635,
5.93821,
9.32001
],
[
4.90867,
3.20606,
1.82163
],
[
8.41169,
4.90607,
-0.38297
],
[
4.91229,
2.17111,
5.66115
],
[
1.65652,
8.34236,
5.88611
],
[
0.38986,
0.42026,
4.86572
],
[
8.85648,
5.00753,
6.97644
],
[
1.97601,
0.11961,
9.26043
],
[
2.22605,
1.69816,
6.15276
],
[
9.5289,
1.13822,
9.16064
],
[
7.20697,
3.81925,
5.32375
],
[
2.52436,
7.22224,
3.56878
],
[
5.35615,
7.27804,
7.56715
],
[
6.29468,
7.0391,
0.13363
],
[
7.28956,
2.68008,
7.63885
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8591"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7256753456284511972855641
|
7256753456284511972855641418624846895630422328178746275944622804483920322319152603829927122158292526048989396162860832901823302021425064850267388634390960
| 2025-04-17T18:26:41
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.439855
|
[
[
-1.664454,
1.424004,
-0.814256
],
[
0.97406,
1.747062,
2.113333
],
[
5.10477,
-1.759964,
-3.598911
],
[
1.850279,
-1.06476,
3.997024
],
[
-4.9395,
0.599507,
0.054573
],
[
-1.71645,
1.946618,
0.352368
],
[
2.379657,
-1.927203,
-1.779344
],
[
-2.228132,
0.815279,
-0.758119
],
[
0.419571,
-0.359179,
2.218235
],
[
0.305364,
-0.519073,
3.740881
],
[
-0.560807,
-1.287964,
2.12278
],
[
3.421963,
-0.543052,
-1.496074
],
[
-0.464672,
2.393421,
3.842345
],
[
-0.232053,
0.073244,
0.414219
],
[
-4.334146,
-0.489615,
-0.271358
],
[
2.539438,
-3.107672,
1.114606
],
[
1.83775,
1.150796,
5.676552
],
[
-4.044929,
2.391456,
-1.051408
],
[
-2.577477,
1.350395,
-3.193486
],
[
-2.810223,
-2.980156,
0.292283
],
[
-1.195854,
1.691297,
0.49099
],
[
-2.5228,
1.07211,
0.580125
],
[
0.938869,
0.035725,
-0.167348
],
[
-1.631441,
-0.215594,
0.729719
],
[
3.178984,
-0.313121,
-0.576169
],
[
3.385425,
-2.008876,
-1.578229
],
[
0.97147,
-0.656111,
-1.913137
],
[
-1.119349,
1.027514,
-2.71055
],
[
1.694581,
-5.070171,
0.434642
],
[
-0.755117,
1.862888,
1.225461
],
[
-0.497689,
3.336877,
-6.465681
],
[
0.649352,
-2.186472,
-2.099668
],
[
1.343627,
-0.709593,
0.061034
],
[
0.473466,
-0.849242,
1.253192
],
[
-1.94797,
-0.797943,
1.28143
],
[
-0.086943,
-2.962168,
0.362773
],
[
0.453951,
0.598624,
-0.430548
],
[
0.608184,
1.062273,
-1.93267
],
[
-2.345377,
-1.826717,
-1.409602
],
[
1.739582,
-0.328333,
1.219735
],
[
-0.889722,
2.095053,
0.114894
],
[
-1.637297,
1.900588,
-3.441812
],
[
1.101626,
-1.731713,
1.215181
],
[
0.493698,
1.032762,
1.266559
],
[
3.64453,
2.776846,
1.850291
],
[
-1.455016,
0.808112,
-0.827303
],
[
-1.659524,
3.765258,
0.82738
],
[
-0.643483,
0.674861,
-0.685188
],
[
2.528412,
3.554138,
1.368789
],
[
-0.356904,
-0.153869,
0.775777
],
[
-0.103468,
-3.617518,
0.507351
],
[
0.438734,
-1.010727,
-0.857571
],
[
1.858412,
0.359658,
-0.145159
],
[
2.366976,
-0.706011,
0.499562
],
[
-0.784025,
-1.684109,
-5.204274
],
[
-0.335549,
-0.217973,
1.246484
],
[
1.943076,
0.58787,
-0.295408
],
[
0.174066,
0.520469,
0.448814
],
[
-3.331572,
-0.829108,
1.99205
],
[
0.068498,
-0.781229,
-1.971
]
] |
[] | null | null | null | null | null | null | 7.292974
| 3.072295
| null |
CO_4966083927929817991337790
|
496608392792981799133779032655562291721016220395175260325142956110038192350287395817071050439603629985557089539681944394097881958563868510388987091575567
|
3818228912439813847190864244075462859370938330092863529796163063209617721001915656610611902488308230708705201163275422134933886411236156081327320712924380
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.00827,
2.63867,
9.43399
],
[
0.95966,
7.27507,
0.79771
],
[
4.16645,
3.9366,
2.72747
],
[
5.21673,
5.37485,
0.08724
],
[
0.26616,
9.00839,
8.75393
],
[
0.43797,
8.52973,
5.91301
],
[
8.75364,
4.85271,
9.25596
],
[
1.19648,
3.71158,
3.35582
],
[
3.24075,
7.97069,
5.43749
],
[
8.4022,
3.33467,
6.53779
],
[
2.63363,
9.61992,
0.43348
],
[
7.48732,
0.69767,
1.44312
],
[
0.28913,
1.6394,
1.54508
],
[
7.04916,
7.63975,
-0.43726
],
[
1.05396,
6.68832,
3.85336
],
[
5.56026,
3.71765,
5.51813
],
[
0.65599,
1.61612,
5.46373
],
[
3.83129,
1.16018,
5.38843
],
[
4.89891,
6.05955,
7.55134
],
[
4.96548,
1.0551,
2.45878
],
[
4.22458,
6.8812,
6.18634
],
[
-0.17582,
2.56953,
6.55776
],
[
0.41757,
7.09424,
2.3776
],
[
6.53128,
0.69476,
2.71098
],
[
8.2545,
6.68302,
-0.60951
],
[
5.85996,
3.98368,
-0.33185
],
[
3.97053,
0.97833,
3.79883
],
[
5.05435,
4.03553,
4.08348
],
[
3.73338,
-0.19022,
6.09913
],
[
4.46437,
4.83639,
1.40653
],
[
0.6369,
2.48967,
4.26009
],
[
-0.06277,
7.42637,
4.92537
],
[
0.11163,
8.45924,
-0.04895
],
[
7.11818,
1.73026,
0.18499
],
[
2.6897,
4.20992,
2.99622
],
[
0.59006,
3.35599,
1.85754
],
[
0.69598,
5.07671,
4.13058
],
[
8.98945,
0.97826,
2.14094
],
[
2.47252,
8.09841,
1.08455
],
[
1.67937,
0.85184,
1.77753
],
[
7.53983,
8.91729,
0.33921
],
[
4.02577,
5.41176,
8.80891
],
[
5.2053,
4.88837,
6.50657
],
[
9.59845,
8.4775,
6.94229
],
[
4.23842,
-0.04422,
1.2619
],
[
0.7665,
5.7549,
0.20785
],
[
4.84161,
2.49196,
1.89579
],
[
8.57655,
4.1108,
0.23664
],
[
4.94725,
2.14322,
5.82747
],
[
1.93194,
8.2127,
6.35295
],
[
0.09965,
0.19448,
5.64169
],
[
8.77994,
4.64446,
7.57685
],
[
1.83364,
9.13306,
8.77546
],
[
2.26315,
1.76895,
5.7312
],
[
0.06544,
1.25236,
0.07076
],
[
7.27464,
3.59725,
5.33999
],
[
2.5308,
7.21971,
4.1416
],
[
5.95571,
7.17581,
8.00805
],
[
6.3171,
6.54603,
0.45315
],
[
7.48271,
2.59097,
7.88808
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4262"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7243153411951430049620487
|
7243153411951430049620487434103198057702531271502961647740421194886228142569866949874469752716725292207920557130524752274789407164190908626858419950454012
| 2025-04-16T21:09:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.968983
|
[
[
1.583929,
3.464508,
1.398181
],
[
2.652214,
0.468546,
3.367206
],
[
-2.065859,
2.222149,
4.952965
],
[
-1.482188,
-0.458261,
-0.693972
],
[
1.28851,
3.347553,
-2.559803
],
[
-1.012796,
-3.384263,
1.707108
],
[
-3.360894,
1.295728,
-0.552405
],
[
-2.29151,
3.363547,
0.074003
],
[
1.891671,
0.573275,
0.686781
],
[
1.4325,
-0.687835,
0.801268
],
[
-3.012768,
1.304021,
0.967552
],
[
0.826304,
0.094361,
-3.992936
],
[
-0.294237,
0.894868,
3.232653
],
[
0.169926,
-0.0986,
-1.671587
],
[
0.163336,
-3.592289,
1.103988
],
[
-1.222498,
1.601234,
-1.348879
],
[
-0.282429,
-0.896867,
0.841118
],
[
1.171231,
-1.012757,
-1.145509
],
[
0.408491,
1.523579,
-2.236272
],
[
-2.983405,
1.56841,
2.119944
],
[
0.772601,
1.127332,
0.395986
],
[
-1.621304,
-1.420413,
-1.273081
],
[
-1.500479,
2.277293,
-4.261462
],
[
-1.436921,
0.814387,
-0.168351
],
[
0.322676,
-2.195821,
0.343212
],
[
2.501366,
-1.008548,
-0.133511
],
[
0.344684,
1.289186,
-0.761828
],
[
1.484877,
-1.76291,
1.629627
],
[
-1.778355,
-2.712101,
1.157554
],
[
0.076829,
1.733957,
-1.454957
],
[
-2.029701,
-1.516123,
0.488841
],
[
0.513937,
2.513325,
-0.155002
],
[
0.933302,
-1.922967,
1.931755
],
[
-0.716169,
-0.824159,
0.514739
],
[
4.178326,
0.048332,
-2.136343
],
[
-0.620353,
-0.605941,
-0.60066
],
[
0.342283,
-2.477279,
-0.83069
],
[
0.950442,
0.062754,
2.165943
],
[
-2.897506,
0.963545,
-1.171264
],
[
5.294491,
-3.054728,
2.113387
],
[
-0.000916,
-0.0745,
1.377085
],
[
0.92217,
-0.398449,
2.618942
],
[
1.770135,
-3.66416,
-2.490659
],
[
0.126145,
0.487323,
0.236881
],
[
0.358635,
0.468065,
-1.569597
],
[
0.927125,
-1.42655,
-0.071339
],
[
1.970334,
-5.655021,
-1.432645
],
[
-0.739596,
-0.963305,
-0.778433
],
[
2.858171,
2.923912,
0.51322
],
[
0.260219,
0.63198,
-1.452569
],
[
0.755542,
3.002759,
-0.327097
],
[
0.527241,
2.363127,
0.281556
],
[
1.256533,
-0.758069,
2.986026
],
[
-1.281346,
-0.446726,
-0.262295
],
[
-2.482028,
0.1678,
-6.821393
],
[
-1.326269,
0.985275,
1.273984
],
[
-0.312496,
1.383013,
1.026125
],
[
-1.592277,
0.09559,
0.844327
],
[
-0.982106,
0.095237,
-0.038441
],
[
-1.734881,
-2.144547,
-0.766829
]
] |
[] | null | null | null | null | null | null | 7.260855
| 2.884233
| null |
CO_9122509695715302230770698
|
9122509695715302230770698105950189817833637878351249968708576479784813019101482552362126726265017037257576919867939037463525121054844842798524653495434458
|
1509204589680444672553488572814549945851674652699349133988646295690208172029299339126979293219275152317527355956779550456268961944588806769967741627482905
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.7074,
2.84232,
9.22153
],
[
1.09366,
7.73799,
0.33875
],
[
4.35222,
4.15409,
2.69114
],
[
5.2003,
5.68509,
0.16554
],
[
0.20069,
9.24928,
8.31532
],
[
0.25136,
8.88827,
5.38815
],
[
9.03571,
4.91413,
9.00383
],
[
1.3726,
3.94735,
2.94047
],
[
3.07117,
7.94079,
5.30392
],
[
8.38682,
3.26933,
6.50596
],
[
3.03879,
-0.03869,
0.35031
],
[
7.6459,
0.86029,
1.17399
],
[
0.56388,
2.0045,
0.93063
],
[
7.17803,
7.69227,
-0.64534
],
[
1.06907,
7.06526,
3.47086
],
[
5.56026,
3.71765,
5.51813
],
[
0.69687,
1.91962,
5.16307
],
[
3.7445,
1.06921,
5.12402
],
[
4.61111,
6.13078,
7.48423
],
[
5.21114,
1.13166,
2.29342
],
[
3.59503,
6.77609,
6.34628
],
[
-0.07326,
2.74444,
6.38735
],
[
1.0998,
7.69769,
2.05747
],
[
6.79972,
0.66622,
2.53232
],
[
8.18465,
6.43324,
8.89971
],
[
5.24734,
3.69454,
9.40603
],
[
4.2428,
0.67611,
3.57229
],
[
5.11041,
4.66159,
4.08577
],
[
4.09676,
9.38314,
5.17824
],
[
4.38397,
5.23346,
1.53123
],
[
0.71685,
2.83063,
3.85494
],
[
-0.09496,
7.40595,
4.59822
],
[
0.13973,
8.80506,
-0.47712
],
[
6.9933,
2.05455,
0.15915
],
[
2.82238,
3.96561,
3.52179
],
[
1.09397,
3.50591,
1.39259
],
[
0.73145,
5.48036,
3.27375
],
[
9.12237,
1.43939,
1.1904
],
[
2.83303,
8.14206,
0.28569
],
[
1.7374,
0.98689,
1.14356
],
[
7.39144,
9.28985,
-0.33705
],
[
3.7957,
5.71374,
8.79844
],
[
5.15361,
4.81486,
6.76552
],
[
9.47943,
8.89878,
6.49195
],
[
4.45524,
0.36361,
1.06763
],
[
0.79694,
6.23627,
-0.09037
],
[
4.97764,
2.85137,
2.1907
],
[
8.44987,
4.48764,
0.0229
],
[
4.63465,
2.28627,
5.6498
],
[
1.7176,
8.51382,
5.98023
],
[
-0.00445,
0.32172,
4.94204
],
[
9.20313,
4.24756,
7.51916
],
[
1.96064,
-0.38324,
8.66996
],
[
2.27596,
1.61432,
5.52755
],
[
-0.04641,
0.98909,
9.41861
],
[
7.29078,
3.33119,
5.25304
],
[
2.68464,
7.11822,
3.91993
],
[
5.99251,
7.02492,
7.80333
],
[
6.41326,
6.75601,
0.48951
],
[
7.37635,
2.83541,
7.75482
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4919"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7244514510909814747553935
|
72445145109098147475539354372236295712587544925419105794572631798170373351281639407553375614726540703037307202964037056576705035234230710114830409511891
| 2025-04-16T21:13:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.228836
|
[
[
-1.568261,
2.127632,
0.136259
],
[
1.807348,
0.130616,
-1.092757
],
[
-0.942626,
-1.131714,
2.420126
],
[
0.540908,
1.259779,
-1.239238
],
[
0.501189,
-0.396495,
-1.370809
],
[
3.838741,
1.706412,
-3.633402
],
[
-4.135825,
2.245524,
1.695456
],
[
1.230067,
1.513733,
-0.770901
],
[
0.052561,
0.794086,
-2.417113
],
[
1.925011,
2.557527,
-1.316956
],
[
-3.772547,
-1.793526,
0.311735
],
[
-0.294006,
-0.615884,
-0.729195
],
[
1.755546,
-3.694963,
-0.439239
],
[
1.913435,
-0.728515,
-1.413643
],
[
1.621083,
1.243933,
3.013244
],
[
-0.849359,
2.808895,
0.304115
],
[
3.832454,
-1.373494,
-5.421323
],
[
0.521165,
-3.222663,
1.620683
],
[
-1.45501,
-1.679547,
-2.632369
],
[
-0.613204,
-3.187025,
1.136706
],
[
1.700885,
1.946226,
0.17172
],
[
-2.08368,
-0.728306,
0.822523
],
[
0.084971,
1.497083,
-2.210195
],
[
0.326274,
-0.312073,
-1.414573
],
[
2.079244,
-1.779918,
0.630871
],
[
0.275006,
-1.074824,
-1.47663
],
[
0.396521,
-0.68324,
-4.660908
],
[
-0.018791,
-0.767834,
-0.599132
],
[
-1.334079,
-0.708001,
0.38587
],
[
-0.478484,
1.657716,
0.624562
],
[
0.250032,
-1.530137,
2.694692
],
[
0.533644,
-0.04891,
-0.527764
],
[
0.755117,
-0.101301,
-0.224464
],
[
1.007254,
-1.705555,
0.473053
],
[
-3.063783,
0.565368,
1.30582
],
[
0.565873,
2.071042,
-0.004383
],
[
0.551036,
-3.583886,
0.173432
],
[
-1.688006,
-0.023901,
-0.879584
],
[
-1.348323,
0.224102,
-0.351377
],
[
-1.078547,
0.965364,
1.100691
],
[
1.432264,
3.43825,
2.20571
],
[
0.19046,
-1.914179,
0.975754
],
[
1.364763,
1.518173,
0.611619
],
[
-1.016536,
0.600874,
2.734679
],
[
4.70552,
2.824916,
2.55063
],
[
-0.82883,
0.919077,
0.497522
],
[
1.35625,
-0.254595,
0.762956
],
[
2.431944,
-0.721223,
-0.33045
],
[
-1.127829,
-1.96622,
1.14311
],
[
-1.368,
0.993615,
0.900317
],
[
-1.580666,
1.52082,
3.883466
],
[
0.396512,
-0.569378,
-1.885478
],
[
-1.942855,
-1.206056,
0.90819
],
[
-1.797188,
0.972124,
0.514376
],
[
-1.47583,
1.939802,
-0.887877
],
[
-0.212468,
1.186673,
-2.824975
],
[
-1.432646,
-0.480121,
0.070533
],
[
-0.204945,
-0.133694,
-1.812603
],
[
-0.522296,
-1.320198,
1.807418
],
[
-1.723148,
-1.779652,
3.959206
]
] |
[] | null | null | null | null | null | null | 6.779744
| 2.728687
| null |
CO_2002433074964192327254929
|
2002433074964192327254929156782461596646020212112888712121776655994067206625222592341857368506785430706536575656193965660267153149561074955288500405280186
|
6545509983534184764404781583379188703850422901259507791607590271546140481242633253454641585691157073158562653725862119000562889064356413495976499655167496
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.06113,
3.69191,
-0.32406
],
[
0.38256,
7.86909,
0.95915
],
[
4.10066,
4.30286,
2.60043
],
[
4.76414,
5.80145,
0.1445
],
[
-0.15029,
-0.20804,
9.40434
],
[
-0.26732,
8.60288,
6.05624
],
[
8.5393,
5.39122,
9.0036
],
[
0.94613,
4.01593,
3.49843
],
[
2.64078,
8.08724,
5.66169
],
[
8.19367,
3.13521,
7.08487
],
[
2.37789,
0.21605,
0.92896
],
[
7.08109,
1.12546,
1.60549
],
[
9.90111,
1.93359,
1.38924
],
[
6.424,
8.09049,
-0.57382
],
[
0.36563,
7.13865,
3.78779
],
[
5.56026,
3.71765,
5.51813
],
[
0.41494,
1.82054,
5.94113
],
[
3.49424,
1.45677,
5.49575
],
[
4.31959,
6.27115,
7.44523
],
[
4.33147,
1.61309,
2.42473
],
[
3.18349,
6.63224,
6.26272
],
[
-0.29021,
2.64483,
7.09128
],
[
9.70025,
7.5274,
2.05839
],
[
5.9247,
1.28226,
2.82638
],
[
7.37172,
6.78705,
8.69897
],
[
5.57421,
4.45874,
-0.20712
],
[
3.53169,
1.62758,
3.936
],
[
5.18253,
4.34263,
3.94575
],
[
3.71158,
-0.25362,
5.92918
],
[
4.03614,
5.439,
1.51158
],
[
0.33514,
2.93083,
4.50849
],
[
9.19653,
7.40115,
4.66891
],
[
9.60031,
8.90435,
-0.35866
],
[
6.82913,
2.54829,
0.7652
],
[
2.62653,
4.10618,
3.24782
],
[
0.13587,
3.49872,
2.13097
],
[
0.41779,
5.58059,
3.70817
],
[
8.66828,
1.18626,
2.21454
],
[
1.96891,
8.39603,
0.91698
],
[
1.38617,
1.15398,
1.83809
],
[
6.59568,
9.54155,
0.04425
],
[
3.47291,
5.85372,
8.78003
],
[
4.85924,
4.80103,
6.6199
],
[
9.2284,
-0.49132,
7.46888
],
[
3.84185,
0.32305,
1.32247
],
[
0.35449,
6.41648,
0.10181
],
[
4.02672,
2.96239,
1.60622
],
[
7.855,
5.08247,
0.07805
],
[
4.78015,
2.3923,
5.83655
],
[
1.26229,
8.14052,
6.5163
],
[
0.20515,
0.19363,
5.27197
],
[
8.70409,
4.58765,
7.67651
],
[
1.56744,
0.01586,
9.2706
],
[
2.09994,
1.79715,
6.20686
],
[
9.67392,
1.59741,
-0.19885
],
[
7.10285,
3.27638,
5.93011
],
[
1.9489,
7.74284,
4.12454
],
[
5.09282,
7.60707,
8.01402
],
[
5.69607,
7.12637,
0.44046
],
[
7.22947,
2.55376,
8.1464
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8210"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7255614111050059308019750
|
7255614111050059308019750626628979213051257615754342984964245469950467694514406197867830853899320803346909708306816286108740488697363385081045042910230124
| 2025-04-16T15:44:09
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.063099
|
[
[
-1.206216,
0.936511,
3.714683
],
[
-0.000629,
0.018396,
-1.404922
],
[
1.656185,
-3.508209,
0.881993
],
[
0.352016,
-0.292262,
2.372625
],
[
2.910457,
0.261768,
2.844925
],
[
-2.404924,
-0.947962,
-2.587972
],
[
1.895678,
1.141001,
1.534859
],
[
2.744135,
2.865152,
-1.334714
],
[
-4.129247,
1.15284,
1.59003
],
[
1.863309,
2.380212,
2.600226
],
[
-1.666825,
1.288892,
-1.860515
],
[
0.782544,
2.612105,
-0.465835
],
[
-2.319161,
1.154754,
-0.778794
],
[
4.497562,
1.359351,
-2.526907
],
[
1.651908,
-1.255604,
6.542681
],
[
0.517923,
1.862847,
-2.497722
],
[
-0.306557,
-1.202344,
-4.798394
],
[
-2.608316,
1.069123,
-0.826197
],
[
-0.248121,
-2.253066,
2.138564
],
[
3.361906,
1.3341,
2.39423
],
[
-0.683364,
0.861019,
-1.936549
],
[
-2.650848,
0.517253,
2.876899
],
[
-0.422268,
2.5581,
-5.764826
],
[
-3.358742,
-1.158372,
1.071515
],
[
-0.113331,
0.914653,
-0.462563
],
[
-0.115417,
-0.233624,
1.955333
],
[
0.11379,
0.284634,
2.03479
],
[
0.472343,
-0.715938,
-0.838083
],
[
0.236953,
0.065937,
0.712899
],
[
-0.611691,
0.054004,
-2.521191
],
[
-0.264596,
-1.620667,
1.536803
],
[
0.323859,
-0.580961,
-0.926244
],
[
-1.000663,
-2.752425,
0.364637
],
[
-0.050199,
1.078849,
-2.099252
],
[
-2.346404,
-0.725004,
0.01255
],
[
0.335471,
-1.614494,
0.234275
],
[
-1.8151,
-0.748216,
-0.003395
],
[
1.563538,
-0.226594,
-2.00944
],
[
-0.434752,
-0.429472,
1.450196
],
[
0.743728,
-0.579366,
1.283581
],
[
0.486483,
0.128233,
0.01311
],
[
3.628184,
1.095822,
1.225203
],
[
0.64311,
-0.445815,
-3.365914
],
[
-1.720353,
-0.544274,
-2.462185
],
[
0.743033,
-0.174512,
-0.390187
],
[
-2.743068,
0.067579,
-0.590701
],
[
-0.168048,
1.029902,
0.566862
],
[
0.739539,
-0.731496,
-0.363037
],
[
0.472669,
0.818128,
0.895081
],
[
5.275776,
-0.98126,
-0.497178
],
[
2.133453,
2.828548,
3.755383
],
[
1.465276,
-0.950558,
-0.35816
],
[
-0.975736,
-1.101534,
-0.020519
],
[
3.385478,
-1.477421,
-0.247492
],
[
-1.050382,
2.192865,
1.283769
],
[
-3.572937,
0.182368,
-2.082211
],
[
-0.287837,
-0.281125,
-0.410869
],
[
-1.800393,
-0.672024,
-2.168105
],
[
-4.380229,
-4.704414,
2.642071
],
[
0.438989,
-1.198215,
-1.927427
]
] |
[] | null | null | null | null | null | null | 6.949709
| 2.928037
| null |
CO_4840529124903895032421047
|
4840529124903895032421047494968069804743082257464946219421597798240926948963799510527952886152158699199456287422069017320988085559312943312444507090508645
|
3705073647914918097834307938196250083016403470895562524123940414596566850242423765092686284942111669879189027999013133610103041717127999054735917703955973
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.12517,
2.90663,
8.98716
],
[
1.20191,
7.65834,
0.2279
],
[
4.35653,
4.58248,
2.50051
],
[
5.22778,
5.7201,
-0.37966
],
[
0.50014,
-0.22617,
8.64995
],
[
0.40617,
8.94996,
5.25658
],
[
8.83152,
5.16636,
8.54058
],
[
1.17616,
3.8889,
2.78664
],
[
3.33233,
8.00634,
4.87031
],
[
8.39665,
3.07951,
6.31925
],
[
2.97839,
0.01831,
0.41738
],
[
7.67912,
0.93039,
1.15862
],
[
0.52971,
1.71356,
1.16724
],
[
6.70068,
7.39024,
9.09864
],
[
0.91388,
6.98858,
3.18924
],
[
5.56026,
3.71765,
5.51813
],
[
0.71937,
1.77621,
5.08461
],
[
3.91559,
1.10561,
4.73645
],
[
4.81981,
6.36264,
7.1216
],
[
4.8567,
1.55023,
1.7973
],
[
3.97509,
7.07171,
6.02109
],
[
-0.1696,
2.6789,
6.01502
],
[
0.6912,
7.57025,
1.8236
],
[
6.57915,
1.38184,
2.21731
],
[
8.14585,
6.59551,
8.90081
],
[
5.66293,
3.81966,
8.88388
],
[
3.93566,
1.09945,
3.07312
],
[
4.99638,
4.59571,
4.15206
],
[
4.20466,
9.31933,
4.50499
],
[
4.93231,
5.68333,
1.4842
],
[
0.68965,
2.76811,
3.73985
],
[
-0.03332,
7.55243,
4.47572
],
[
0.2172,
8.44174,
9.30314
],
[
7.46828,
2.23437,
0.16407
],
[
2.84596,
4.25006,
2.78932
],
[
0.6538,
3.41265,
1.31199
],
[
0.82016,
5.40754,
3.2188
],
[
9.18977,
1.12127,
1.78431
],
[
2.79951,
8.1714,
0.02979
],
[
1.95305,
0.98329,
1.33515
],
[
7.27694,
9.36854,
-0.17474
],
[
3.65379,
5.63444,
8.33832
],
[
5.35036,
4.81946,
6.792
],
[
-0.13505,
-0.31313,
7.23419
],
[
4.48158,
0.51666,
0.63938
],
[
0.58161,
5.63791,
9.42901
],
[
4.75064,
3.13481,
1.56981
],
[
8.46821,
4.68725,
-0.35123
],
[
4.88759,
2.19798,
5.40984
],
[
1.86122,
8.68665,
5.71545
],
[
0.00714,
0.19954,
4.49713
],
[
8.57239,
4.67601,
7.01503
],
[
2.18527,
0.03744,
8.7971
],
[
2.2781,
1.66537,
5.37741
],
[
-0.20383,
0.95579,
9.44729
],
[
7.23727,
3.40099,
5.34451
],
[
2.57563,
7.31234,
3.62474
],
[
5.99594,
7.42977,
7.65159
],
[
6.22446,
7.0531,
0.01911
],
[
7.73421,
2.34666,
7.63511
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2635"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7261008026583762271071077
|
7261008026583762271071077323027611562609353917570445939873788131329253274569820314122367440720889665703409780999383228889184031423011387622676260422392626
| 2025-04-16T16:44:56
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.63025
|
[
[
-0.901161,
-2.448978,
-2.362363
],
[
-3.863281,
-2.229725,
-1.757823
],
[
-1.843326,
1.415095,
3.166819
],
[
-1.09405,
-0.386355,
4.886296
],
[
-1.551491,
0.505651,
2.412969
],
[
1.320716,
-0.695789,
0.202273
],
[
0.837665,
-1.005737,
0.927511
],
[
1.389219,
1.635793,
-1.363647
],
[
-0.10418,
1.096739,
2.195903
],
[
2.985411,
1.148834,
-0.671613
],
[
-1.0164,
0.435282,
-2.717168
],
[
-2.468525,
0.351967,
-0.055945
],
[
0.973685,
2.417414,
-2.359836
],
[
-2.734752,
-2.143029,
-3.375898
],
[
1.894173,
1.82638,
1.376068
],
[
-0.117722,
-0.208019,
2.991301
],
[
2.72348,
-1.925679,
2.549256
],
[
1.505483,
-0.678037,
-1.446333
],
[
0.149703,
1.057633,
0.941996
],
[
0.887144,
-0.624942,
2.260946
],
[
0.135312,
0.379983,
0.403577
],
[
-2.05808,
1.447269,
0.078439
],
[
-0.070732,
-0.157121,
-1.886844
],
[
-0.941263,
0.393553,
-2.296294
],
[
-0.733649,
1.495918,
2.195436
],
[
2.469196,
-2.077151,
-0.587106
],
[
2.171499,
-1.290307,
1.308217
],
[
-0.978794,
-0.512861,
-1.415048
],
[
-0.33049,
-0.993928,
-1.798063
],
[
0.804008,
2.160398,
-1.87482
],
[
-0.268332,
0.620557,
-1.424929
],
[
-1.558297,
2.102157,
1.127369
],
[
1.584965,
-2.934397,
2.967585
],
[
1.020059,
-1.446892,
0.774883
],
[
0.750549,
-0.03411,
-0.926888
],
[
-0.095037,
-0.63939,
1.645748
],
[
0.295643,
-2.669235,
-1.225067
],
[
-2.573026,
-0.989479,
-0.848018
],
[
-0.16715,
1.727927,
0.449947
],
[
1.705001,
-2.275746,
-0.083663
],
[
2.103912,
1.768296,
0.752814
],
[
-0.555065,
-0.099497,
-3.172913
],
[
-1.232416,
1.413493,
2.304534
],
[
0.561309,
-0.195946,
-3.417002
],
[
1.156487,
0.32477,
0.553293
],
[
0.840468,
1.967584,
2.032868
],
[
0.952815,
-2.107345,
-1.805271
],
[
0.342157,
1.841754,
-0.6028
],
[
0.279451,
1.248287,
-2.563269
],
[
-0.623652,
-1.587325,
-0.979881
],
[
-0.736485,
1.178943,
-1.881461
],
[
0.089977,
-0.513317,
-1.186909
],
[
0.873836,
-0.378689,
3.249533
],
[
-3.131302,
0.591953,
-0.140761
],
[
-0.041542,
0.55061,
0.114268
],
[
0.681252,
0.007597,
0.301983
],
[
-0.896766,
-0.573236,
-1.756778
],
[
0.051979,
-0.483721,
0.830028
],
[
2.267428,
1.626896,
-1.431539
],
[
-3.108294,
-0.423762,
4.400085
]
] |
[] | null | null | null | null | null | null | 5.40387
| 2.645289
| null |
CO_1087686067801971306004503
|
1087686067801971306004503616160743459552485616597188421771979952834155347770927948236031089079346209040352696966003008468943560392307317112579002124436658
|
2035876273544209469668283749922666695087903939148590249456030489830112199814132746665260222722524806248562946616969618204336459881304539962012310879798281
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.42291,
3.52661,
-0.02709
],
[
1.16967,
7.57213,
0.93134
],
[
4.05793,
4.12004,
2.7875
],
[
5.04282,
5.58063,
0.14679
],
[
0.54565,
-0.36298,
9.39676
],
[
-0.05044,
8.79115,
6.38868
],
[
9.07786,
5.68811,
-0.64711
],
[
0.9824,
3.91049,
3.72748
],
[
2.90116,
8.29072,
6.06236
],
[
7.98445,
3.18337,
7.0773
],
[
2.71077,
-0.09341,
1.53706
],
[
7.44048,
1.00732,
2.1051
],
[
0.27647,
1.61265,
2.04791
],
[
6.8843,
7.78984,
0.22067
],
[
0.74781,
6.95952,
4.1165
],
[
5.56026,
3.71765,
5.51813
],
[
0.50729,
2.01961,
6.13286
],
[
3.54651,
1.51297,
6.17839
],
[
4.86835,
6.18952,
7.48752
],
[
4.57409,
1.33347,
3.11956
],
[
3.82177,
7.04662,
6.56321
],
[
9.58777,
2.62005,
6.8423
],
[
0.67338,
7.50615,
2.58655
],
[
6.31232,
1.13481,
3.45559
],
[
8.21782,
6.99123,
-0.31066
],
[
6.02434,
4.41482,
-0.26003
],
[
3.49746,
1.5426,
4.43646
],
[
5.24191,
4.24291,
4.02345
],
[
3.80331,
-0.01054,
6.81945
],
[
4.06047,
4.88212,
1.41056
],
[
0.53311,
2.77497,
4.76897
],
[
-0.20802,
7.49336,
5.33739
],
[
0.39159,
8.76675,
-0.01021
],
[
7.03203,
2.32494,
1.04509
],
[
2.60099,
4.30093,
3.69441
],
[
0.56283,
3.285,
2.2304
],
[
0.39007,
5.41522,
4.28106
],
[
9.02963,
1.14792,
2.64965
],
[
2.72614,
7.93013,
0.90494
],
[
1.6334,
0.8532,
2.46257
],
[
6.79196,
9.2645,
0.8616
],
[
3.91282,
5.63327,
8.83056
],
[
5.5785,
5.12319,
6.36749
],
[
9.20135,
8.97989,
7.50652
],
[
4.1488,
0.0847,
2.17484
],
[
0.65408,
6.11652,
-0.05164
],
[
4.08907,
2.63219,
2.33989
],
[
8.67264,
4.4056,
0.42629
],
[
4.75958,
2.54501,
6.6338
],
[
1.5353,
8.73976,
7.04995
],
[
0.14383,
0.41364,
6.16121
],
[
8.21273,
4.69608,
7.79029
],
[
2.13108,
-0.11043,
9.73559
],
[
2.1521,
2.04824,
6.68208
],
[
0.11529,
1.38475,
0.42765
],
[
7.11303,
3.19129,
5.68255
],
[
2.21654,
7.67995,
4.74055
],
[
5.83037,
7.22726,
8.40182
],
[
5.76528,
6.74706,
1.07859
],
[
7.61261,
2.26109,
8.28073
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7222"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7262889187341560471358814
|
7262889187341560471358814240794275442292815930539258449832911331197190424401368631773429664053179102303186165774448838149652968812641604353223229777197177
| 2025-04-16T20:48:59
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.346053
|
[
[
1.052054,
-0.781136,
-3.199261
],
[
1.1027,
0.101472,
1.779318
],
[
0.725545,
2.1401,
-2.91314
],
[
-0.742386,
0.220342,
3.584449
],
[
-0.449858,
-2.632562,
0.041721
],
[
2.558389,
-1.874306,
1.500091
],
[
2.457834,
-0.399229,
1.265469
],
[
-6.755531,
-0.001723,
-0.649622
],
[
0.322779,
-2.6865,
3.45645
],
[
-2.008843,
-2.143057,
3.654453
],
[
2.240989,
1.370542,
-0.494915
],
[
1.958156,
-1.903647,
-5.594562
],
[
1.655097,
2.35726,
3.518139
],
[
-1.433988,
1.427083,
0.686632
],
[
0.140979,
1.544718,
-2.248233
],
[
0.953613,
0.064636,
-0.453084
],
[
3.759586,
-0.616183,
-1.937126
],
[
2.211077,
1.437837,
-2.113963
],
[
1.054672,
-1.362805,
-2.823142
],
[
0.102722,
1.83372,
0.453311
],
[
1.494735,
-0.016415,
1.385093
],
[
-2.556564,
0.401621,
-0.989427
],
[
1.100909,
-0.474665,
1.568049
],
[
-4.217177,
-0.258415,
1.547674
],
[
1.749093,
-0.428067,
-0.375292
],
[
-1.387436,
-0.314141,
-1.144134
],
[
1.260839,
-1.163947,
1.035793
],
[
0.080041,
-0.323195,
1.610506
],
[
-0.125123,
2.067971,
-1.159967
],
[
-1.932313,
-3.115791,
-0.539476
],
[
-1.007117,
-2.411571,
2.844138
],
[
-0.52757,
0.807735,
0.016203
],
[
0.764563,
-0.081872,
-2.405587
],
[
0.485051,
0.920237,
1.911241
],
[
4.08922,
0.674497,
-0.598285
],
[
0.645323,
0.570064,
0.357193
],
[
0.475168,
-1.638449,
-0.742416
],
[
0.385509,
0.500876,
-0.555294
],
[
-3.254488,
-0.994468,
0.869457
],
[
0.941299,
-1.911601,
-0.546564
],
[
-0.36551,
1.361311,
0.941415
],
[
1.320526,
0.200166,
-2.112337
],
[
-1.794862,
1.80389,
1.331034
],
[
-1.238033,
-0.369205,
-0.333969
],
[
0.52091,
1.313915,
1.687545
],
[
-1.027201,
1.096839,
-0.824805
],
[
0.929915,
-0.439347,
0.861622
],
[
1.354574,
-0.507347,
0.627306
],
[
-1.855916,
-2.714091,
-0.085492
],
[
-0.487086,
-0.177908,
-0.922727
],
[
-0.494529,
2.659204,
-2.052882
],
[
0.078568,
3.147186,
0.596243
],
[
1.025753,
0.69158,
0.007531
],
[
-2.374689,
-0.307842,
1.491186
],
[
-1.427007,
1.158683,
-1.817454
],
[
0.228444,
1.059183,
-1.50819
],
[
-1.967527,
-0.543316,
-0.575629
],
[
-2.524819,
0.160357,
0.781966
],
[
1.002579,
0.734018,
-1.003234
],
[
-0.257599,
-1.271353,
1.321937
]
] |
[] | null | null | null | null | null | null | 6.786694
| 2.676777
| null |
CO_4874001016241386500696232
|
4874001016241386500696232244851961114679988042665302556002525073276346122451340030458677787081301286944916811729294475080920229645975402376310128816225093
|
1140082880700659966883777932662860976150387858090414865496656941746336110886924138556420567952052981908678791411425015121092778609977624515166338665890976
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.96652,
3.48496,
-0.30141
],
[
0.35083,
7.38016,
0.96456
],
[
4.03247,
4.12796,
2.75886
],
[
4.82719,
5.77725,
0.21638
],
[
-0.3622,
-0.41391,
9.6979
],
[
-0.17214,
8.98766,
6.18307
],
[
8.25453,
5.00679,
9.07217
],
[
1.14819,
4.00209,
3.65939
],
[
2.65216,
8.36388,
5.50261
],
[
8.3126,
3.45882,
6.73206
],
[
1.85185,
9.45295,
0.93314
],
[
6.94758,
0.95627,
1.58506
],
[
9.75539,
1.58073,
1.6189
],
[
6.54148,
7.85578,
-0.54714
],
[
0.50831,
7.00538,
4.07204
],
[
5.56026,
3.71765,
5.51813
],
[
0.59797,
2.09716,
6.19075
],
[
3.62486,
1.23231,
5.69964
],
[
4.23596,
6.27455,
7.47014
],
[
4.15384,
1.1995,
2.48088
],
[
3.17643,
6.92654,
6.32439
],
[
-0.07342,
2.89067,
7.39946
],
[
-0.15645,
7.32274,
2.54167
],
[
5.86881,
1.11244,
2.66859
],
[
7.69003,
6.78684,
-0.49608
],
[
5.74716,
4.47355,
0.00752
],
[
3.40294,
1.36478,
3.97045
],
[
5.1625,
3.99679,
3.89873
],
[
3.96605,
-0.37077,
6.13879
],
[
4.54604,
5.59787,
1.90657
],
[
0.82815,
3.07801,
4.87118
],
[
9.56771,
7.6031,
4.87423
],
[
9.53093,
8.72647,
0.20103
],
[
6.71522,
1.92704,
0.15968
],
[
2.45376,
4.48111,
3.06856
],
[
0.1524,
3.18524,
2.49002
],
[
0.49908,
5.44507,
4.33877
],
[
8.36899,
1.08636,
2.35579
],
[
2.04568,
7.83547,
0.97912
],
[
1.09034,
0.80597,
2.44216
],
[
6.95162,
9.29025,
0.0669
],
[
3.43587,
5.55572,
8.8362
],
[
5.24794,
4.96404,
6.46848
],
[
9.13141,
8.95991,
7.2891
],
[
3.54809,
0.06239,
1.46955
],
[
0.16997,
5.95009,
0.22917
],
[
3.86579,
2.74517,
1.82698
],
[
8.14905,
4.43207,
0.24579
],
[
4.84683,
2.37629,
6.03453
],
[
1.47579,
8.90256,
6.51706
],
[
-0.21957,
0.66306,
6.13224
],
[
8.66394,
4.7941,
7.49533
],
[
1.14097,
9.14438,
9.24345
],
[
2.29387,
1.83377,
6.30206
],
[
9.68266,
1.47964,
0.04145
],
[
7.24034,
3.26751,
5.5426
],
[
2.0865,
7.77764,
4.11823
],
[
5.68434,
7.14101,
7.76735
],
[
5.39813,
7.27453,
0.47927
],
[
7.10436,
3.00574,
7.94233
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6618"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7262853609595914519217376
|
7262853609595914519217376517637167563246344641688460157524381235484316169025826993189980222104558518281559297634950862067249743972823394599079982628846733
| 2025-04-16T17:50:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.146165
|
[
[
0.428342,
2.262681,
1.195062
],
[
-0.055481,
-2.648129,
1.352151
],
[
1.72706,
3.547372,
-2.722494
],
[
-1.878203,
-0.6143,
5.502317
],
[
-1.986073,
5.050146,
0.267869
],
[
2.033489,
4.290158,
3.007535
],
[
2.633639,
1.932552,
-5.278002
],
[
1.338442,
-0.926841,
-0.221729
],
[
-4.004192,
-1.340919,
-1.722797
],
[
-0.201651,
3.519989,
1.494069
],
[
-6.103864,
1.366129,
-1.715751
],
[
-0.568551,
-0.019432,
0.810741
],
[
1.085855,
-1.089374,
-2.135206
],
[
3.381443,
-1.007366,
-0.639298
],
[
2.096872,
0.800034,
-1.048084
],
[
-0.284711,
-0.44837,
4.056643
],
[
1.023256,
6.810609,
3.143912
],
[
-3.411831,
-0.395362,
4.985017
],
[
1.139561,
-3.035203,
-6.249958
],
[
3.362525,
-1.39544,
-1.07073
],
[
0.146693,
0.620391,
0.300906
],
[
1.65725,
-1.734236,
-3.198044
],
[
-0.781218,
0.383045,
1.890856
],
[
-2.916088,
-0.603706,
-0.620302
],
[
-0.038004,
0.689732,
0.504719
],
[
3.531323,
-5.536698,
-3.054952
],
[
-0.262404,
-0.370524,
0.06733
],
[
-1.376051,
1.903595,
-4.228964
],
[
1.629162,
1.305889,
-0.184418
],
[
-1.054671,
-0.394468,
1.077684
],
[
-0.413923,
0.154147,
0.045896
],
[
-0.95559,
-5.867343,
-3.342491
],
[
-0.918549,
-2.794577,
1.695719
],
[
0.848141,
-1.08559,
0.378457
],
[
-2.843788,
0.326029,
-0.425023
],
[
-0.930701,
1.316269,
1.055783
],
[
1.416285,
0.720077,
-0.145991
],
[
-0.533011,
0.41188,
-0.187216
],
[
0.43697,
0.795171,
-1.487586
],
[
1.545963,
-2.250335,
-0.33772
],
[
0.112959,
1.458385,
0.375736
],
[
0.497078,
-0.233317,
1.211453
],
[
-1.211609,
5.319032,
4.408756
],
[
3.054948,
-2.639242,
0.469761
],
[
3.114674,
0.051762,
0.459338
],
[
-2.602731,
2.385795,
-1.391924
],
[
-0.428044,
1.677409,
-1.029224
],
[
-3.110371,
-3.201932,
2.531612
],
[
0.845217,
-1.633385,
-3.404111
],
[
-2.653148,
-1.409731,
0.054548
],
[
-1.333009,
-4.286312,
-0.775102
],
[
-1.130901,
1.391828,
2.999659
],
[
2.847147,
-0.819447,
2.574175
],
[
1.738785,
-0.076894,
-1.703175
],
[
-0.672313,
-1.195377,
-1.172949
],
[
2.55663,
-1.343599,
-0.552436
],
[
-1.579184,
-0.042021,
1.098453
],
[
-0.108458,
0.092458,
0.710878
],
[
-1.229103,
0.487853,
0.950491
],
[
1.374853,
-0.62027,
-0.603035
]
] |
[] | null | null | null | null | null | null | 7.570709
| 3.312269
| null |
CO_4359470670649100432651848
|
4359470670649100432651848363314887855642168361182117500421604759412550240680845994016157936010894173749012150129505586931247206454330097079521029550166645
|
3223845590400315779272673797472265031162400135449753595671687256953710218364587003006616493493669755688784104157633687158800035355889049513867154144681918
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.7011,
3.21422,
9.08766
],
[
1.37911,
7.69903,
0.16999
],
[
4.49897,
4.38599,
2.82626
],
[
5.29452,
6.20622,
-0.00843
],
[
0.78456,
-0.3374,
8.58838
],
[
0.36782,
9.09606,
5.31999
],
[
9.08837,
5.05545,
8.7182
],
[
1.29471,
4.1,
3.0014
],
[
3.36807,
8.25896,
5.22784
],
[
8.22131,
2.94444,
6.4513
],
[
3.21793,
0.11978,
0.72325
],
[
7.78127,
1.16473,
0.85177
],
[
0.72198,
1.93757,
1.17578
],
[
6.88734,
7.47639,
8.85422
],
[
0.99269,
7.09168,
3.34239
],
[
5.56026,
3.71765,
5.51813
],
[
0.68131,
1.78717,
5.10742
],
[
3.93718,
1.41893,
5.08619
],
[
4.71373,
6.44713,
7.42768
],
[
5.27176,
1.66414,
2.26943
],
[
3.82705,
7.01957,
6.16437
],
[
9.56234,
2.17281,
6.10026
],
[
0.8023,
7.5584,
1.71471
],
[
6.95889,
1.1916,
2.30718
],
[
8.23181,
6.49876,
8.49277
],
[
5.76731,
4.8023,
-0.40845
],
[
4.41544,
1.48579,
3.5929
],
[
5.23739,
4.53094,
4.25906
],
[
4.2598,
-0.2071,
5.40943
],
[
4.8,
5.74537,
1.57925
],
[
0.68498,
2.96054,
3.98121
],
[
0.07507,
7.87373,
4.50157
],
[
0.42454,
8.13543,
8.89871
],
[
7.0205,
2.43993,
0.09115
],
[
2.98906,
4.14432,
3.2484
],
[
1.1685,
3.47048,
1.46913
],
[
0.49347,
5.49236,
3.34945
],
[
9.31195,
1.32934,
1.39937
],
[
2.88675,
8.31937,
0.63935
],
[
2.01803,
1.07743,
1.64907
],
[
7.60197,
9.50715,
-0.5404
],
[
3.83448,
6.20541,
8.73596
],
[
5.39482,
4.81895,
6.62629
],
[
9.64982,
-0.19792,
6.87712
],
[
4.45502,
0.99393,
1.01627
],
[
1.15318,
5.96899,
-0.21721
],
[
5.35133,
3.21419,
2.11529
],
[
8.50902,
4.68075,
-0.45143
],
[
4.49868,
2.57759,
6.19189
],
[
2.0237,
9.05524,
5.83539
],
[
0.12952,
0.45951,
4.65987
],
[
9.14388,
4.28327,
7.02115
],
[
2.35924,
-0.12832,
8.8796
],
[
2.2301,
1.68821,
5.64339
],
[
0.27068,
1.10463,
9.4773
],
[
7.07573,
3.28082,
5.28796
],
[
2.68154,
7.49047,
3.75894
],
[
5.96318,
7.48346,
7.50338
],
[
6.57571,
7.18416,
0.10864
],
[
6.95615,
2.67326,
7.60245
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6215"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7263013909887400744843821
|
7263013909887400744843821469534814683027629116626545351167065219382788707371600257487328880405520897798894271923339511546190432926852051943451917170385835
| 2025-04-16T17:12:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.322294
|
[
[
0.579838,
3.626899,
-0.031173
],
[
4.176834,
3.489492,
-0.629089
],
[
-0.902468,
0.457554,
2.685145
],
[
0.554948,
-1.609627,
-0.399938
],
[
-0.506975,
1.746553,
-0.314921
],
[
0.183354,
1.182135,
3.408468
],
[
-3.717257,
-3.513124,
-1.203318
],
[
-1.080187,
-0.688003,
-0.633209
],
[
1.729609,
1.940724,
-0.339875
],
[
-0.282897,
-3.199256,
-1.860189
],
[
-0.874143,
-2.178275,
-1.417304
],
[
2.734481,
-0.409217,
-2.15849
],
[
-3.044804,
-2.292681,
0.053531
],
[
-0.48761,
1.713091,
0.56137
],
[
-1.369403,
0.053148,
1.433701
],
[
0.758539,
-4.550715,
-3.282162
],
[
-0.823582,
-0.267063,
0.380136
],
[
-2.452342,
4.474719,
-1.296171
],
[
-1.05491,
-0.819333,
-3.2005
],
[
1.620541,
-0.112813,
0.338307
],
[
1.412611,
-2.299847,
1.376386
],
[
-0.411636,
-0.678612,
0.460345
],
[
-1.305644,
0.225832,
1.7463
],
[
-1.32979,
1.143861,
0.457781
],
[
1.467996,
-1.043258,
-0.278764
],
[
0.724774,
0.112137,
-2.18743
],
[
0.557356,
-0.057612,
-1.159477
],
[
0.085957,
-0.021847,
-1.12826
],
[
-0.281006,
-4.487706,
1.718745
],
[
-1.419312,
2.555763,
0.038816
],
[
0.547418,
0.344518,
-1.215992
],
[
1.338306,
-1.548254,
0.049736
],
[
-0.898229,
-2.071487,
0.709123
],
[
-1.912016,
-1.440904,
0.119783
],
[
-0.230933,
0.490181,
0.026894
],
[
1.656803,
2.843402,
2.817564
],
[
-0.417426,
1.526657,
-1.069245
],
[
-0.56941,
0.211249,
-0.108383
],
[
-2.36268,
1.040908,
1.593909
],
[
2.081925,
-1.212406,
-0.166899
],
[
0.001501,
0.392539,
-0.21363
],
[
0.550272,
-0.532028,
2.488386
],
[
-1.964952,
3.875926,
3.190269
],
[
-0.445225,
-0.86481,
-1.078651
],
[
1.646033,
0.145287,
0.460553
],
[
1.213626,
-2.001456,
-1.743289
],
[
1.541718,
-2.631627,
-0.371553
],
[
-2.132623,
1.312572,
-4.074539
],
[
1.714199,
1.557408,
0.21306
],
[
-3.1409,
0.720231,
-2.141149
],
[
1.483318,
-0.158544,
0.466948
],
[
0.819013,
3.77557,
4.286099
],
[
-1.245975,
0.732111,
-0.766592
],
[
1.518995,
-0.858883,
1.549241
],
[
1.169632,
-0.453929,
-1.897276
],
[
-1.267774,
-0.587836,
0.706336
],
[
1.223803,
-0.497879,
-0.072733
],
[
2.162375,
2.385747,
2.235148
],
[
-0.111203,
-0.836252,
-1.178346
],
[
0.744728,
-0.113198,
2.031996
]
] |
[] | null | null | null | null | null | null | 5.770299
| 2.650232
| null |
CO_2360110257796993582784855
|
2360110257796993582784855060875056955584972054696133084227231594612424788981086652720091823533347218383561505170984833435453045656072962592581085119403391
|
2670121578484405563076100990360594139239605637856214734859612748537071038933229450851182324350585370210075650861307613609814214673352170846662994587571010
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.55132,
3.54133,
-0.41708
],
[
0.88942,
7.70032,
0.36104
],
[
4.18694,
4.11586,
2.60252
],
[
5.15361,
5.80186,
0.19336
],
[
0.22018,
-0.15631,
9.05327
],
[
0.04404,
9.05077,
5.42134
],
[
8.86508,
5.30004,
8.93511
],
[
1.06569,
3.98978,
3.1782
],
[
2.74126,
8.05489,
5.3939
],
[
8.23264,
3.53389,
6.69494
],
[
2.53814,
0.08825,
0.92801
],
[
7.37974,
0.91457,
1.43853
],
[
0.2271,
1.76385,
1.56208
],
[
6.7953,
7.83229,
-0.6795
],
[
0.68215,
7.01341,
3.42856
],
[
5.56026,
3.71765,
5.51813
],
[
0.48292,
2.0845,
5.45035
],
[
3.70214,
1.14047,
5.30605
],
[
4.43968,
6.05064,
7.35116
],
[
4.52615,
1.40925,
2.28866
],
[
3.561,
7.03717,
6.28601
],
[
9.68467,
2.82945,
6.27221
],
[
0.6726,
7.25368,
1.84922
],
[
6.16083,
0.9678,
2.46282
],
[
8.19186,
7.06382,
-0.61996
],
[
6.24188,
4.51431,
0.07587
],
[
3.80604,
1.2869,
3.70291
],
[
5.0824,
4.03218,
3.97965
],
[
3.71425,
9.40848,
5.01293
],
[
4.65998,
5.23954,
1.61891
],
[
0.2234,
3.03509,
4.19644
],
[
9.52543,
7.90103,
3.92495
],
[
0.17767,
8.97312,
-0.3719
],
[
7.62535,
2.35993,
0.6182
],
[
2.6604,
4.19004,
3.19982
],
[
0.5713,
3.28775,
1.68392
],
[
0.5262,
5.42073,
3.78311
],
[
8.95518,
0.89699,
2.01307
],
[
2.53753,
8.1538,
0.18917
],
[
1.47319,
0.82704,
1.98342
],
[
7.05283,
9.38923,
-0.16836
],
[
3.76515,
5.44477,
8.67884
],
[
4.96371,
4.72741,
6.46413
],
[
9.58552,
-0.32036,
7.19826
],
[
4.05212,
0.35236,
1.19248
],
[
0.3298,
5.8512,
9.4634
],
[
4.06904,
2.86245,
1.63874
],
[
8.96894,
4.523,
0.13326
],
[
4.73345,
2.19266,
5.93246
],
[
1.579,
8.59364,
6.33993
],
[
9.65642,
0.59108,
4.83234
],
[
8.69936,
4.90517,
7.22022
],
[
1.86074,
0.0389,
9.3125
],
[
2.07082,
1.7943,
5.40975
],
[
9.81459,
1.5292,
-0.37425
],
[
7.23845,
3.72172,
5.38178
],
[
2.06557,
7.63899,
3.97946
],
[
5.76282,
6.8248,
7.71808
],
[
5.80913,
7.2737,
0.5308
],
[
7.18402,
2.80452,
7.78923
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3071"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7263284773292533298367127
|
7263284773292533298367127118160104194550915342668663423289899926426436980396215982739492405660622320766252381436479378359714159985329719458936954918490824
| 2025-04-16T17:13:10
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.293948
|
[
[
3.069177,
1.278137,
-1.795813
],
[
-3.23671,
0.518636,
4.727546
],
[
-0.289067,
5.195534,
1.022473
],
[
-0.525419,
-0.96041,
4.097616
],
[
1.574337,
-0.198593,
1.746336
],
[
-0.569089,
-0.789462,
1.830861
],
[
0.877161,
-2.005677,
4.635148
],
[
2.236636,
5.550787,
1.348441
],
[
-1.041183,
1.254005,
2.580393
],
[
-0.314299,
-1.51891,
0.605599
],
[
0.281398,
0.815613,
-2.717612
],
[
-0.077992,
-0.655657,
-1.671623
],
[
-1.3715,
2.268536,
3.309185
],
[
1.690379,
5.846637,
-2.72421
],
[
-1.610731,
-1.468991,
0.291842
],
[
-0.276907,
0.083347,
-2.414977
],
[
-0.037455,
2.485318,
0.525994
],
[
-2.098599,
-1.678155,
3.193662
],
[
-1.370048,
0.703228,
-1.015065
],
[
1.73095,
-1.09448,
1.337701
],
[
0.577161,
0.808677,
-0.090881
],
[
-2.62885,
1.064246,
1.696856
],
[
-0.153801,
1.457286,
-2.198458
],
[
-2.997734,
0.638239,
0.125663
],
[
-3.427576,
3.388576,
0.347361
],
[
-0.378207,
-0.816978,
-1.225476
],
[
1.835929,
-0.560352,
-2.2388
],
[
0.320308,
-0.105147,
1.920626
],
[
-0.335292,
0.802439,
-1.276397
],
[
1.001919,
-1.065598,
1.617155
],
[
-0.129136,
-1.73106,
-0.3347
],
[
1.13127,
-0.959976,
-0.60075
],
[
-0.964657,
2.191868,
-1.762065
],
[
0.105206,
0.111859,
1.428684
],
[
-0.961236,
-1.776819,
-0.836303
],
[
-1.04324,
-4.633816,
-3.467147
],
[
0.268752,
-0.966958,
0.965515
],
[
0.282598,
1.77262,
-2.132384
],
[
5.272171,
0.574358,
-0.061256
],
[
2.507206,
0.342845,
0.979447
],
[
0.996365,
-1.1249,
0.664202
],
[
0.216363,
0.441873,
-0.747643
],
[
-0.908306,
0.788997,
0.286802
],
[
0.996996,
0.818499,
-1.401779
],
[
-2.460515,
-1.10987,
0.049963
],
[
-1.339917,
-3.927355,
-2.759873
],
[
0.311451,
-0.610848,
-2.226442
],
[
-0.408251,
-2.452701,
0.245545
],
[
1.527949,
0.660688,
-1.512268
],
[
-0.893775,
-0.432597,
-1.993077
],
[
0.81716,
0.114081,
0.277994
],
[
0.721815,
-1.441201,
-3.315221
],
[
-0.887828,
0.248082,
1.920073
],
[
0.960102,
-1.507036,
-0.48905
],
[
-0.748237,
-0.979343,
-1.208636
],
[
0.527766,
-0.851406,
-0.967323
],
[
1.698013,
1.835207,
1.564346
],
[
1.460811,
-3.775785,
-0.499047
],
[
-2.543277,
-1.625285,
0.007318
],
[
1.069979,
-1.235821,
0.323062
]
] |
[] | null | null | null | null | null | null | 6.667973
| 2.829168
| null |
CO_1205817693795730641149639
|
12058176937957306411496396301275166767554533688593917098782542303710856446831306582761604680601950971575709790417433038955881010730104112034829912230992710
|
2180093622535620946191817884378744005438810485655071792427347140483210211759398994974886193825734203437424921072318558664323260658295412073181679261702701
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.05668,
3.14146,
9.3996
],
[
1.31995,
7.61021,
0.09509
],
[
4.00405,
3.99474,
2.52839
],
[
5.20714,
5.63524,
0.04111
],
[
0.453,
9.25109,
8.02276
],
[
0.27962,
8.78455,
5.18653
],
[
8.95929,
5.39855,
8.45128
],
[
0.90573,
3.76145,
2.94899
],
[
3.10996,
7.78422,
4.92105
],
[
8.34075,
3.42729,
6.49121
],
[
3.00884,
9.68248,
-0.00631
],
[
7.77589,
0.89268,
1.10112
],
[
0.58062,
1.50839,
0.92533
],
[
6.93407,
7.67896,
-0.61593
],
[
0.84512,
6.85478,
3.12495
],
[
5.56026,
3.71765,
5.51813
],
[
0.56028,
1.81577,
5.22743
],
[
3.79851,
1.25159,
5.09128
],
[
4.77025,
6.24443,
7.26323
],
[
5.03588,
1.37308,
2.16195
],
[
3.70664,
6.68902,
6.04129
],
[
-0.27709,
2.48636,
6.47494
],
[
0.83491,
7.56021,
1.72858
],
[
6.77056,
1.19187,
2.36231
],
[
7.94523,
6.57241,
8.56589
],
[
6.18472,
4.33402,
0.25009
],
[
4.02539,
1.26112,
3.53251
],
[
5.07755,
4.04625,
3.81968
],
[
3.99815,
9.26955,
4.95146
],
[
4.00945,
5.30395,
1.16389
],
[
0.23828,
3.09671,
4.21974
],
[
9.76707,
7.54228,
3.83257
],
[
0.08239,
8.10344,
9.17856
],
[
7.70193,
2.1236,
-0.08267
],
[
2.56624,
4.19691,
3.26523
],
[
0.87899,
3.17376,
1.51834
],
[
0.30278,
5.33682,
2.82549
],
[
9.35694,
0.72344,
1.59732
],
[
2.74704,
8.11117,
0.28407
],
[
1.80266,
0.57362,
1.33524
],
[
7.15741,
9.32774,
-0.21262
],
[
4.11951,
5.36251,
8.53793
],
[
5.61925,
5.04683,
6.4745
],
[
9.53731,
8.75357,
6.37969
],
[
4.65092,
0.39488,
0.91453
],
[
0.47152,
5.7153,
9.47012
],
[
4.48459,
2.77642,
1.69164
],
[
8.63496,
4.94048,
-0.35032
],
[
4.58844,
2.37557,
6.04727
],
[
1.81219,
8.51822,
5.76899
],
[
-0.07987,
0.36405,
4.89398
],
[
8.956,
4.85828,
7.00366
],
[
2.27292,
-0.48067,
8.7251
],
[
2.19002,
1.81568,
5.43716
],
[
0.1292,
0.99443,
9.24207
],
[
7.19343,
3.5369,
5.32769
],
[
2.37891,
6.8511,
3.71357
],
[
5.32164,
7.64252,
8.09524
],
[
6.39783,
6.81577,
0.57499
],
[
7.11287,
3.13842,
7.70393
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2669"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7265361403570472407435101
|
7265361403570472407435101183134589229853242298523877682369170650249826780568817829471862678644198833168902214570601994248593822225732858148476180550478868
| 2025-04-17T18:26:41
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.216914
|
[
[
-1.110195,
0.314099,
0.709184
],
[
0.3375,
1.010497,
1.616462
],
[
-0.416331,
1.64822,
2.858629
],
[
-1.256984,
-2.149391,
1.522361
],
[
-0.026216,
1.940141,
0.929713
],
[
0.745683,
-5.616632,
2.21944
],
[
-1.978879,
2.026677,
0.478109
],
[
1.80806,
2.365365,
3.430674
],
[
1.203357,
0.275041,
-0.043747
],
[
3.296527,
0.331977,
2.113227
],
[
0.407458,
0.109259,
-0.070695
],
[
0.738462,
1.393632,
-0.562269
],
[
3.228756,
-2.401921,
1.589215
],
[
2.950498,
3.976949,
-1.037432
],
[
1.908885,
-2.529245,
-0.541545
],
[
2.208607,
1.424351,
1.931142
],
[
2.43399,
3.147785,
3.7944
],
[
-4.782623,
-2.693912,
3.844758
],
[
4.596718,
0.349458,
-1.534148
],
[
3.085162,
0.21234,
-2.116546
],
[
-1.508053,
0.089487,
-1.249735
],
[
-1.122001,
-1.594183,
-0.257632
],
[
0.980375,
-1.134213,
1.153336
],
[
-1.910552,
0.523232,
-0.360909
],
[
-1.451458,
-1.027308,
-0.305205
],
[
-0.321438,
0.286908,
-2.190332
],
[
-0.888737,
0.791729,
0.585359
],
[
-0.274267,
-0.129601,
-0.683211
],
[
1.324268,
-0.068941,
0.707088
],
[
0.014325,
-0.460058,
-0.364954
],
[
-1.171207,
-1.322691,
-0.573127
],
[
0.395126,
2.139876,
-0.444069
],
[
-1.884162,
1.151069,
-2.688954
],
[
0.218543,
-0.253662,
0.188078
],
[
1.442473,
0.017705,
-2.384036
],
[
-0.78743,
0.498295,
-3.177815
],
[
-1.740701,
3.458365,
-2.039767
],
[
-1.3737,
-1.480365,
-0.425453
],
[
2.551991,
1.179657,
0.596026
],
[
-0.537716,
-0.530949,
-2.066023
],
[
0.468241,
-0.299039,
-0.193019
],
[
-1.408157,
-1.711476,
1.387986
],
[
-1.184875,
-0.515007,
-1.191068
],
[
3.047536,
-0.654323,
-1.652174
],
[
-1.715787,
-0.055038,
0.213625
],
[
-0.322607,
-0.786805,
-0.699731
],
[
0.251772,
-1.804472,
-0.451975
],
[
0.8798,
-1.102979,
-0.612738
],
[
0.638046,
0.328235,
-0.161423
],
[
-4.447388,
2.174684,
2.671103
],
[
-1.914874,
-1.624568,
-1.530387
],
[
-0.237436,
0.279564,
0.044008
],
[
-2.728641,
-1.95137,
1.585012
],
[
1.407365,
0.538698,
-2.01037
],
[
0.033336,
1.242241,
1.406453
],
[
-4.601842,
1.645766,
-2.666044
],
[
-0.531964,
-1.563931,
-3.441941
],
[
0.803912,
-1.864784,
0.420068
],
[
0.287952,
-0.355889,
0.981607
],
[
-0.050887,
0.801913,
0.735876
]
] |
[] | null | null | null | null | null | null | 6.701702
| 2.614068
| null |
CO_1440296111098280742973118
|
1440296111098280742973118863425213615148470597716953939331575137016373399061064819730249815606051268113972042617865681679679573546006197004607772360383289
|
3327415295157666966413226626599396853015902757069482654262611493893123885826355867639031449222221020806077151394614573540291722157571268408583351626873093
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.14096,
2.99658,
-0.33407
],
[
0.4081,
7.2926,
1.13923
],
[
3.98173,
3.95379,
2.66778
],
[
4.94188,
5.33215,
0.20088
],
[
0.09742,
9.05715,
8.85717
],
[
-0.17432,
8.90994,
6.16997
],
[
9.15199,
5.12776,
-0.49623
],
[
0.96565,
3.83315,
3.47391
],
[
2.65152,
8.15124,
5.78506
],
[
8.13393,
2.89583,
6.95543
],
[
2.24693,
9.50394,
0.88928
],
[
7.20768,
0.50216,
1.61594
],
[
9.92575,
1.66897,
1.24705
],
[
6.74132,
7.31739,
-0.23761
],
[
0.17929,
6.94717,
4.21271
],
[
5.56026,
3.71765,
5.51813
],
[
0.658,
1.78734,
5.77132
],
[
3.6972,
1.38131,
5.54455
],
[
4.41351,
6.14395,
7.54476
],
[
4.54129,
1.06072,
2.63114
],
[
3.73229,
7.14432,
6.53355
],
[
9.68698,
2.49286,
6.48276
],
[
9.65171,
7.35993,
2.27653
],
[
6.20533,
0.71297,
2.88246
],
[
8.32583,
6.66347,
-0.345
],
[
5.81748,
3.93081,
0.16464
],
[
3.84215,
1.12822,
4.00599
],
[
5.1239,
4.1183,
4.0103
],
[
3.47744,
-0.28316,
5.84825
],
[
3.95677,
5.11528,
1.52706
],
[
0.8808,
2.67635,
4.5387
],
[
9.21646,
7.35581,
5.08816
],
[
0.11858,
8.55162,
0.15931
],
[
6.8345,
1.58056,
0.38981
],
[
2.59384,
4.05992,
3.58771
],
[
0.28525,
3.19946,
2.23187
],
[
0.48957,
5.11966,
4.41856
],
[
8.66834,
1.20391,
2.14119
],
[
1.9214,
7.8691,
1.30925
],
[
1.3876,
0.85786,
2.31396
],
[
7.0528,
8.77542,
0.52716
],
[
3.79781,
5.34786,
8.76393
],
[
5.43599,
4.97541,
6.72266
],
[
8.92744,
9.00259,
7.23245
],
[
3.99101,
-0.09952,
1.65592
],
[
0.50691,
5.74246,
0.63851
],
[
4.32168,
2.57169,
1.9833
],
[
8.23733,
4.0637,
0.35516
],
[
4.7737,
2.40348,
6.12823
],
[
1.42145,
8.27169,
6.77901
],
[
0.28698,
0.27331,
5.70974
],
[
8.73951,
4.16464,
7.87727
],
[
1.87258,
-0.33576,
9.6416
],
[
2.20171,
1.72981,
6.46066
],
[
9.87581,
1.20927,
-0.327
],
[
7.33561,
3.23128,
5.67347
],
[
1.66985,
7.60102,
4.6358
],
[
5.48428,
7.23,
8.3166
],
[
5.80643,
6.54774,
0.76059
],
[
7.1771,
2.03802,
8.01185
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2382"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7267418594754616055668536
|
7267418594754616055668536418838509844084251764698918439280114430220186375056443704713192475425734903169036893404381472651484982754953438608743165016834070
| 2025-04-16T17:49:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.665775
|
[
[
2.956464,
2.364132,
-2.336395
],
[
0.064361,
3.149101,
1.643103
],
[
-0.92289,
0.639263,
1.517006
],
[
-0.534718,
-0.216791,
-1.132151
],
[
1.844955,
1.149691,
1.012052
],
[
1.498555,
-0.254518,
0.591799
],
[
4.617304,
-0.169432,
-0.437876
],
[
1.889426,
3.670484,
-1.263291
],
[
-2.958869,
3.72857,
-2.639826
],
[
0.576542,
1.618048,
-3.561644
],
[
-0.140173,
-0.366274,
1.394232
],
[
3.358452,
1.175997,
4.299871
],
[
1.494059,
-4.079626,
1.065939
],
[
-1.267455,
-1.595469,
2.138778
],
[
-0.571274,
-0.72026,
1.219694
],
[
1.765596,
-3.150587,
-3.739218
],
[
3.914559,
-0.218548,
-1.766336
],
[
3.760565,
0.700872,
2.327873
],
[
-2.608623,
2.286863,
4.274664
],
[
-0.035703,
0.603053,
0.372875
],
[
2.509911,
-0.586572,
2.369189
],
[
-2.584306,
1.573653,
3.227112
],
[
0.065936,
-2.014772,
-2.069086
],
[
-1.532182,
0.35012,
-1.66804
],
[
-0.96929,
1.033277,
0.465615
],
[
-1.633602,
1.757103,
-0.213776
],
[
0.277249,
2.221095,
-0.63191
],
[
1.720944,
1.265335,
0.746822
],
[
2.174731,
0.33519,
-2.072457
],
[
0.023767,
-0.493897,
-0.224743
],
[
-1.216047,
-1.061191,
3.439856
],
[
1.487375,
-2.162343,
-0.650974
],
[
-0.936406,
-0.115732,
-1.136999
],
[
-0.724064,
-3.982225,
1.294459
],
[
-1.928969,
-0.219362,
-0.509808
],
[
-0.128728,
1.926733,
-0.895978
],
[
0.135462,
2.091548,
-0.254054
],
[
-1.861875,
0.319859,
-2.705931
],
[
-0.968987,
-1.731837,
-0.01408
],
[
-1.195661,
2.030875,
2.278433
],
[
-1.401926,
0.453133,
-0.611508
],
[
0.283103,
0.586014,
-1.259969
],
[
1.995867,
-1.281115,
0.077618
],
[
-3.265724,
1.438109,
1.516551
],
[
0.63662,
-0.163302,
2.140005
],
[
-3.091102,
-0.643621,
-0.849296
],
[
0.754505,
-3.329306,
-1.245279
],
[
-0.459567,
0.350828,
0.679232
],
[
-0.245279,
-1.668844,
-0.247425
],
[
-1.341604,
-1.215833,
-1.020704
],
[
-0.311639,
-3.995454,
0.623302
],
[
-0.77858,
-1.126461,
-0.066458
],
[
-0.43299,
0.117911,
-3.391548
],
[
-2.657951,
2.338413,
-0.791499
],
[
-1.061331,
-1.915382,
-1.095447
],
[
-0.942958,
-0.037486,
2.576858
],
[
0.188006,
-1.579,
0.237733
],
[
-1.463407,
-1.467523,
-3.458773
],
[
2.652975,
0.605698,
0.184961
],
[
-0.484544,
-0.297385,
0.223128
]
] |
[] | null | null | null | null | null | null | 5.581313
| 2.86079
| null |
CO_3679035291411542326791333
|
3679035291411542326791333095558467847800911292250001677718734334235123644456927524220768860883845620430003503802598120398324321606077000933173375052196730
|
3669429483304220788349516521587709108733776697010356213037376426602147404396122643183863901887938051274117766871820629859136624296318162644584290785686529
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.06276,
2.8829,
9.44467
],
[
1.53473,
7.57702,
0.0585
],
[
4.5567,
4.23975,
2.57822
],
[
5.4262,
5.81892,
0.12356
],
[
0.36847,
-0.38101,
8.60724
],
[
0.2394,
9.18699,
5.01953
],
[
8.91708,
5.00925,
8.86553
],
[
1.41684,
3.9903,
2.96245
],
[
3.05979,
7.89177,
5.36093
],
[
8.37594,
3.06577,
6.79646
],
[
3.05021,
0.14605,
0.18672
],
[
7.69527,
0.76375,
0.98442
],
[
0.4904,
1.72354,
1.07534
],
[
6.8068,
7.36183,
8.95688
],
[
1.0769,
7.23995,
3.07186
],
[
5.56026,
3.71765,
5.51813
],
[
0.69963,
2.07559,
5.33396
],
[
3.63907,
0.83293,
5.01452
],
[
4.6964,
6.16752,
7.17215
],
[
5.02955,
1.08087,
2.1375
],
[
3.38051,
6.55978,
6.13839
],
[
-0.19254,
2.46437,
6.532
],
[
1.11886,
8.058,
1.681
],
[
6.65585,
0.54875,
2.28949
],
[
8.00514,
6.28769,
8.73035
],
[
6.2854,
4.42553,
-0.19657
],
[
4.19149,
0.32179,
3.48947
],
[
5.20341,
4.29143,
4.03147
],
[
3.91423,
9.29571,
5.56133
],
[
4.83259,
5.51941,
1.59689
],
[
1.13102,
3.15598,
4.22361
],
[
-0.22044,
8.11704,
3.90261
],
[
0.22097,
8.04957,
9.04012
],
[
7.41885,
2.32632,
0.56895
],
[
3.0128,
4.35851,
2.94851
],
[
1.07417,
2.9972,
1.77124
],
[
0.72722,
5.50546,
3.05698
],
[
9.32402,
0.99199,
1.71634
],
[
3.07689,
8.29451,
-0.1325
],
[
1.85063,
0.63454,
1.13672
],
[
7.94641,
9.26582,
-0.49498
],
[
4.13407,
5.4417,
8.65419
],
[
5.30259,
4.98761,
6.41703
],
[
-0.27142,
9.11917,
6.583
],
[
4.52541,
0.77078,
0.51711
],
[
1.16042,
6.03502,
-0.18992
],
[
4.87932,
2.75214,
2.15001
],
[
8.86352,
4.30457,
-0.15351
],
[
4.59548,
2.38277,
5.60615
],
[
1.6921,
8.67646,
5.77006
],
[
-0.08188,
0.87117,
4.696
],
[
9.0674,
4.50581,
7.32327
],
[
2.00848,
0.00853,
8.73701
],
[
2.24316,
1.24749,
5.65141
],
[
-0.14588,
1.16703,
9.37503
],
[
7.32129,
3.36586,
5.42921
],
[
2.55776,
7.66312,
3.74992
],
[
5.71507,
7.47926,
7.79447
],
[
6.11331,
7.27814,
0.21313
],
[
7.41023,
2.37708,
7.90854
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4360"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7267210517366827703380926
|
7267210517366827703380926803466953177378801411505218333268734935386119133833644859452784842487762326120029391759731044832051065226549204180435669650916599
| 2025-04-16T21:51:00
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.711043
|
[
[
1.859129,
3.509948,
-1.185198
],
[
-1.484408,
1.105191,
-0.958696
],
[
3.63772,
2.077179,
0.38992
],
[
-2.078393,
-1.835366,
1.661919
],
[
-4.105601,
-0.505802,
-3.645842
],
[
-2.943639,
-3.035373,
-0.496862
],
[
-3.195782,
-1.730614,
-0.420894
],
[
0.7002,
-0.539608,
2.177848
],
[
-6.214314,
-6.209332,
2.6495
],
[
2.576263,
0.873125,
0.249167
],
[
-0.054819,
1.923481,
1.180012
],
[
-0.987554,
0.198686,
1.96945
],
[
-0.831701,
0.332051,
0.295337
],
[
0.411875,
-0.028849,
2.555195
],
[
0.196864,
1.559243,
0.787799
],
[
-0.36261,
-0.62871,
-1.544421
],
[
-0.989965,
-1.62074,
-1.634702
],
[
0.357198,
1.731026,
0.309476
],
[
-1.010503,
8.587365,
1.441364
],
[
0.994216,
-0.776871,
-2.921467
],
[
-0.171326,
0.02441,
-0.105947
],
[
-1.080651,
0.573477,
1.345884
],
[
-1.250555,
-1.340594,
-1.187404
],
[
-0.220039,
-1.209767,
1.022293
],
[
2.185953,
-0.02462,
-0.592738
],
[
0.509275,
0.562128,
-0.362092
],
[
-0.341459,
0.212129,
-0.357591
],
[
-1.585813,
1.058485,
-2.57097
],
[
1.481233,
1.257139,
-0.002178
],
[
-1.65722,
-0.684702,
0.29104
],
[
0.70786,
-0.174464,
0.437652
],
[
0.988583,
-0.664867,
1.606296
],
[
1.48424,
-2.309566,
1.633849
],
[
0.48755,
-0.313823,
0.325724
],
[
0.523981,
-0.482069,
0.268455
],
[
-1.647202,
-1.640643,
-1.714366
],
[
0.544408,
2.522852,
0.306429
],
[
0.564563,
1.642163,
-1.755554
],
[
-1.290784,
-0.400508,
-0.625759
],
[
0.653281,
-1.325672,
0.083731
],
[
-0.819665,
-0.261356,
-1.257528
],
[
1.925333,
-0.686979,
-1.063012
],
[
1.67645,
-4.272419,
-1.016239
],
[
2.277125,
0.403341,
0.805532
],
[
-1.727259,
-0.430604,
0.351084
],
[
2.860222,
1.86995,
1.536114
],
[
-2.065434,
0.110612,
-0.694042
],
[
-1.649873,
-3.460933,
1.43407
],
[
-1.729008,
-1.252127,
1.040613
],
[
4.990789,
-1.08186,
-0.195118
],
[
2.0658,
5.028144,
0.056072
],
[
1.367536,
-1.012491,
-0.79848
],
[
3.049634,
0.607259,
-0.865369
],
[
-1.025347,
0.643846,
-1.381101
],
[
2.44793,
-1.305469,
1.427914
],
[
0.137794,
0.262497,
1.363312
],
[
1.008246,
0.527787,
0.741354
],
[
-2.051617,
-0.578199,
-0.37674
],
[
0.58042,
1.38886,
-0.806415
],
[
-0.655556,
1.25477,
-1.232628
]
] |
[] | null | null | null | null | null | null | 9.175694
| 2.636308
| null |
CO_9169500125439404223798779
|
9169500125439404223798779542924103129837207930714337171151900879803724232322713114174349106228537414025463955422746939061581499168531234214028013822329650
|
12928144313119343030166123784746229775142504505825518263245168441614381181507487585523882518801863527992738677778237175808575489795087987117065999854731325
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.15121,
2.9734,
9.32804
],
[
1.28472,
7.80813,
0.27671
],
[
4.29395,
4.27111,
2.80248
],
[
5.38123,
5.7594,
0.11443
],
[
0.16451,
-0.0987,
9.00929
],
[
0.09461,
9.13217,
5.48286
],
[
8.81507,
5.49214,
8.62398
],
[
1.11273,
4.0946,
2.88937
],
[
3.12909,
8.17646,
5.29821
],
[
8.11946,
3.33376,
6.59346
],
[
2.93242,
0.32104,
0.56967
],
[
7.69345,
0.86545,
1.05134
],
[
0.33995,
1.80466,
1.29291
],
[
6.43412,
7.36556,
8.97008
],
[
0.81386,
7.03798,
3.36208
],
[
5.56026,
3.71765,
5.51813
],
[
0.75084,
2.08572,
5.45152
],
[
3.84274,
1.09103,
5.24184
],
[
4.35548,
5.73099,
7.40893
],
[
5.05701,
1.33905,
2.53559
],
[
3.59667,
6.88781,
6.35999
],
[
9.68505,
2.78264,
6.03385
],
[
1.18493,
7.75858,
1.90856
],
[
6.61201,
0.91315,
2.29747
],
[
7.79441,
6.58602,
9.20499
],
[
5.7456,
3.85161,
9.44008
],
[
4.06028,
0.68829,
3.66005
],
[
4.89322,
4.60595,
4.37821
],
[
4.12745,
-0.36418,
5.93246
],
[
5.03641,
5.30792,
1.68495
],
[
0.83431,
3.00051,
4.09191
],
[
9.69521,
7.89813,
3.76977
],
[
0.19455,
9.02251,
-0.41745
],
[
7.33163,
2.31982,
0.40153
],
[
2.69851,
4.44678,
2.69805
],
[
0.62778,
3.4148,
1.5748
],
[
0.30714,
5.43558,
3.22233
],
[
9.18287,
0.83427,
1.81047
],
[
2.8526,
8.46584,
0.20571
],
[
1.85575,
1.24719,
1.53319
],
[
7.26532,
9.42184,
-0.45352
],
[
3.65449,
5.51816,
8.93659
],
[
4.89575,
4.48598,
6.77942
],
[
9.21803,
9.23216,
6.57626
],
[
4.44006,
0.92267,
0.97445
],
[
0.33439,
5.94674,
9.20308
],
[
5.25684,
2.92876,
2.68824
],
[
8.82124,
4.74928,
-0.40835
],
[
5.09153,
2.16218,
5.43569
],
[
1.5026,
8.75311,
6.01192
],
[
-0.12828,
0.56254,
5.04785
],
[
8.19503,
4.94759,
7.15728
],
[
1.72854,
0.10765,
9.07544
],
[
2.39384,
1.64177,
5.90484
],
[
9.31808,
1.16398,
9.22823
],
[
7.16461,
3.48907,
5.26201
],
[
2.34957,
7.3118,
4.04235
],
[
5.81194,
6.79857,
7.61381
],
[
5.97414,
7.21671,
0.3516
],
[
7.54555,
2.35607,
7.82502
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2519"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1274457783529929830073715
|
1274457783529929830073715353918020457541883197101825056593471943978895618556165274005597200694484418052770274551668815022223400192430468922410357119384829
| 2025-04-16T18:08:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.452169
|
[
[
-2.028792,
3.190406,
2.219805
],
[
-1.981807,
0.677417,
-3.295047
],
[
-2.938651,
0.599091,
-2.406081
],
[
2.366582,
-2.598982,
-1.566336
],
[
-2.647171,
-3.094258,
1.018057
],
[
-2.298468,
3.189503,
1.181026
],
[
-1.861966,
0.047929,
0.123307
],
[
0.158636,
-1.931898,
-0.948251
],
[
2.588901,
-5.22898,
-0.64728
],
[
5.905373,
4.067969,
1.183619
],
[
3.547048,
0.741641,
-0.099751
],
[
-0.976499,
-1.064323,
-1.845422
],
[
0.096899,
1.050757,
0.30273
],
[
2.826922,
0.620897,
-4.481784
],
[
-1.716008,
1.112076,
0.468062
],
[
-0.492057,
1.822964,
2.533603
],
[
0.764545,
0.187957,
-1.8516
],
[
-3.424987,
-1.095472,
0.471495
],
[
-0.349466,
-0.754481,
-1.330934
],
[
-1.309381,
2.830991,
-1.272518
],
[
1.347457,
0.102163,
0.21386
],
[
-3.806613,
0.914012,
1.436043
],
[
1.099158,
-0.672862,
1.500484
],
[
-0.628286,
-0.009837,
0.964994
],
[
1.290986,
-2.167563,
-0.262165
],
[
0.023353,
1.68403,
1.621307
],
[
-0.328456,
0.924553,
2.726988
],
[
2.723237,
0.986072,
0.151247
],
[
3.29305,
3.894847,
-1.085311
],
[
-0.405827,
-0.805597,
2.611665
],
[
-0.519322,
1.265524,
1.21082
],
[
1.107909,
-2.06291,
-2.089133
],
[
-0.433141,
1.891172,
-0.480914
],
[
1.609339,
0.126319,
-0.725572
],
[
-2.335511,
0.046349,
-1.223536
],
[
-0.292044,
0.250322,
0.304686
],
[
0.026244,
-0.323727,
0.712118
],
[
1.541386,
-0.374708,
-0.019824
],
[
2.719462,
-0.5994,
0.856759
],
[
-0.576872,
0.213304,
-0.191297
],
[
2.372674,
2.625715,
0.902014
],
[
-0.903013,
0.217548,
-0.163577
],
[
0.769691,
1.656245,
-1.130314
],
[
-0.280915,
1.550606,
1.900977
],
[
-1.637804,
-1.200351,
-1.386859
],
[
-1.376332,
-3.242654,
-0.948835
],
[
1.763029,
-2.318228,
0.924716
],
[
-1.642804,
-0.128029,
-0.571941
],
[
-1.33958,
-3.806461,
-0.386958
],
[
-0.686262,
0.606134,
1.689946
],
[
-2.304886,
-2.040758,
-1.046482
],
[
-0.879952,
-0.282552,
0.590592
],
[
1.923998,
-0.744333,
0.062756
],
[
6.484255,
0.26287,
0.257073
],
[
-0.853437,
0.156667,
-0.570435
],
[
-1.623262,
0.270718,
-2.603834
],
[
-0.75732,
2.159646,
0.509904
],
[
-0.674985,
-0.394419,
-0.349915
],
[
-2.767696,
-3.63132,
3.048077
],
[
0.702954,
-1.351699,
1.248617
]
] |
[] | null | null | null | null | null | null | 7.267927
| 2.80951
| null |
CO_8801399352294814252563036
|
8801399352294814252563036504330085447400390749782529754730815553730756816048401469575397162498119875046210142474456905436637743675743325762617954392046359
|
12686916453934427928642462357164136540772918243436626713221890915070683760274082108281293673173492149679682921645724240362340531351199281071206441793804354
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.16526,
3.17573,
9.12829
],
[
0.70588,
8.11586,
0.8063
],
[
4.46188,
4.35933,
2.69836
],
[
5.29567,
6.20801,
0.18067
],
[
0.13714,
0.09853,
8.87111
],
[
-0.00117,
8.92369,
5.5164
],
[
9.03727,
5.44812,
8.75596
],
[
1.3865,
4.26492,
3.04257
],
[
2.65256,
8.04615,
5.43947
],
[
8.29158,
3.15157,
6.55819
],
[
2.33669,
0.37799,
0.81007
],
[
7.33469,
1.32322,
0.95541
],
[
0.27276,
2.22199,
1.29189
],
[
6.45435,
7.60812,
9.18474
],
[
0.56266,
7.06881,
3.52759
],
[
5.56026,
3.71765,
5.51813
],
[
0.68178,
2.01116,
5.24765
],
[
3.88197,
1.03206,
5.12163
],
[
4.44193,
6.16657,
7.40784
],
[
4.80861,
1.29242,
2.23044
],
[
3.22723,
6.84892,
6.4594
],
[
-0.04109,
2.80622,
6.42934
],
[
-0.06549,
7.94874,
2.20075
],
[
6.41428,
1.11614,
2.25807
],
[
7.89696,
6.84741,
9.05036
],
[
5.94855,
4.34805,
9.13485
],
[
4.20476,
0.60038,
3.54191
],
[
5.13929,
4.23619,
4.09116
],
[
3.67437,
9.1864,
5.21635
],
[
4.81134,
5.48197,
1.49428
],
[
0.84127,
2.88505,
3.84509
],
[
9.43103,
7.62152,
4.34461
],
[
0.14407,
9.21718,
-0.33688
],
[
6.74255,
2.62279,
0.16484
],
[
2.96739,
4.64899,
3.38509
],
[
1.04957,
3.66259,
1.51924
],
[
0.35092,
5.53031,
3.11484
],
[
8.76303,
1.81465,
1.5455
],
[
2.17715,
8.65489,
0.86908
],
[
1.43221,
1.21175,
1.86264
],
[
6.838,
-0.02109,
-0.03455
],
[
3.8411,
5.83734,
8.90792
],
[
4.81362,
4.60493,
6.74324
],
[
9.32529,
9.14369,
6.61809
],
[
3.99441,
0.69941,
1.01024
],
[
0.78093,
6.83824,
-0.1709
],
[
4.2783,
2.96192,
1.93175
],
[
8.97828,
4.58918,
-0.28085
],
[
4.83188,
2.30051,
5.68426
],
[
1.42312,
8.65381,
6.09941
],
[
-0.0397,
0.58454,
5.26866
],
[
9.01579,
4.73464,
7.2299
],
[
1.70176,
0.30062,
9.13664
],
[
2.10364,
1.342,
5.40805
],
[
9.60285,
1.40522,
9.20938
],
[
7.21852,
3.69506,
5.55679
],
[
2.12973,
7.11183,
4.07604
],
[
5.68826,
7.21417,
7.74228
],
[
6.04603,
7.67895,
0.49863
],
[
7.2853,
2.52375,
7.62497
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4501"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1274672875621483387567211
|
12746728756214833875672118086328701742249298192372826314576004414684629489284797854023287985114426547085830334789253549673770150046147955427291250129229646
| 2025-04-16T16:03:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.348874
|
[
[
-1.041222,
-4.562297,
-1.157263
],
[
-2.201541,
-0.736094,
-2.477792
],
[
-0.48298,
-0.957494,
0.740363
],
[
-0.075833,
-0.300687,
-0.733902
],
[
-0.548033,
2.071281,
3.512008
],
[
-5.388067,
3.583754,
-4.218218
],
[
1.36915,
-1.208763,
-0.110477
],
[
-0.910625,
1.928428,
-3.258957
],
[
-2.201899,
0.328432,
-3.42961
],
[
-3.707451,
-0.358688,
0.237614
],
[
0.550289,
1.225565,
-0.472169
],
[
3.686597,
-1.467383,
-3.640388
],
[
3.693095,
-4.33704,
-3.391427
],
[
-0.216936,
3.332619,
-1.578441
],
[
1.479993,
4.385936,
-1.632663
],
[
6.314909,
5.690422,
-3.607735
],
[
-0.213286,
0.327936,
0.669141
],
[
-0.247289,
-1.125193,
6.400193
],
[
-5.577652,
-2.463315,
-1.042027
],
[
2.829684,
0.408365,
0.267507
],
[
4.434976,
-4.677794,
4.140312
],
[
1.342921,
-0.143363,
-0.275696
],
[
0.852134,
-0.678244,
1.87051
],
[
-2.336352,
1.008723,
1.634614
],
[
-0.386977,
-0.870213,
-1.065934
],
[
-2.531428,
4.261667,
2.154613
],
[
-0.978084,
0.324666,
-1.343927
],
[
-0.330543,
1.117615,
4.16177
],
[
0.08021,
3.967884,
-2.325508
],
[
0.180501,
-0.748821,
-0.088908
],
[
0.132904,
-2.065932,
0.177248
],
[
-1.240001,
-2.249841,
-1.808535
],
[
-1.613874,
-3.575785,
2.051566
],
[
0.411275,
0.274111,
1.831098
],
[
-1.614794,
-0.251288,
1.422466
],
[
1.111043,
-0.745895,
1.101412
],
[
1.993904,
1.827974,
0.713206
],
[
-0.060405,
1.129498,
0.19722
],
[
1.277204,
-1.040388,
0.133739
],
[
-2.948741,
3.532221,
3.295315
],
[
0.067724,
-0.718599,
-0.352886
],
[
0.720524,
0.882783,
-2.088864
],
[
0.260875,
2.747055,
1.501692
],
[
-1.75322,
0.373962,
-0.554803
],
[
-1.649893,
-1.533628,
-1.638839
],
[
-0.08567,
1.609899,
0.564958
],
[
-0.188183,
-1.037571,
-1.718839
],
[
0.85707,
2.3022,
0.794485
],
[
-4.211659,
-6.275409,
-0.140494
],
[
5.747134,
-0.874602,
1.699515
],
[
0.167514,
-2.214074,
1.418215
],
[
1.656817,
2.573955,
0.201756
],
[
0.92653,
0.796461,
-2.561132
],
[
1.971413,
0.175016,
-0.314083
],
[
0.792162,
-0.752369,
0.88447
],
[
0.648626,
-0.274329,
2.0355
],
[
-1.686832,
-0.732262,
1.461292
],
[
1.693759,
-0.300934,
1.760674
],
[
-0.91078,
-2.20491,
0.0343
],
[
0.056554,
-0.708212,
-2.078216
]
] |
[] | null | null | null | null | null | null | 9.234432
| 3.281165
| null |
CO_9019238265989753957204685
|
9019238265989753957204685721438860432215341633143489620913609827125687439512022280630315861855921818133104449510339593975018292211740064058661894026803530
|
8758772819704396567316102089247631254325896924031456289643587716263919070298157427327609994888732122193870849249858816679420468222774681336986594901124516
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.63083,
3.09423,
9.32056
],
[
1.6899,
7.5651,
0.70901
],
[
4.76705,
4.32779,
2.49855
],
[
5.98014,
5.84037,
0.21004
],
[
0.89495,
-0.43387,
8.93007
],
[
0.68139,
8.50067,
5.75489
],
[
9.53075,
5.10088,
8.83766
],
[
1.61682,
3.67889,
3.1001
],
[
3.4318,
7.9045,
5.47051
],
[
8.54836,
3.22806,
6.48697
],
[
3.21698,
0.02418,
0.82748
],
[
7.78111,
0.99948,
1.22419
],
[
0.46383,
1.87445,
1.28031
],
[
7.81201,
7.78714,
-0.48661
],
[
1.16434,
6.45848,
3.68016
],
[
5.56026,
3.71765,
5.51813
],
[
0.77343,
1.61663,
5.28622
],
[
3.93707,
1.09286,
4.99648
],
[
5.5115,
6.41029,
7.40436
],
[
5.35388,
1.34309,
2.37921
],
[
4.44446,
7.44557,
6.5067
],
[
9.60611,
2.16469,
5.90855
],
[
0.89523,
7.24911,
2.09905
],
[
6.88055,
0.65055,
2.43283
],
[
9.21621,
7.01832,
-0.51344
],
[
6.65977,
4.41286,
-0.4848
],
[
4.82142,
0.75448,
3.76016
],
[
5.348,
4.44474,
3.94811
],
[
4.09567,
9.328,
5.24888
],
[
5.02888,
5.56243,
1.49632
],
[
0.94864,
2.90866,
4.30116
],
[
0.32447,
7.2431,
4.86842
],
[
1.12353,
8.75594,
-0.39658
],
[
7.61724,
2.17101,
0.09032
],
[
3.15204,
3.98168,
2.51024
],
[
0.81513,
3.36469,
1.6699
],
[
0.60322,
4.97532,
3.42188
],
[
9.35764,
1.02347,
1.78698
],
[
3.10831,
8.31129,
0.96898
],
[
2.04816,
0.88189,
1.43666
],
[
7.80413,
9.38418,
-0.21259
],
[
4.72406,
5.92159,
8.90846
],
[
5.37894,
4.86661,
6.61012
],
[
-0.01711,
8.8685,
7.13697
],
[
4.66296,
0.78288,
1.10252
],
[
1.482,
6.04552,
-0.26025
],
[
5.57197,
2.93582,
2.2485
],
[
9.38274,
4.31254,
-0.23102
],
[
4.81333,
2.44976,
5.72313
],
[
2.04302,
8.20047,
6.26019
],
[
0.37117,
0.06887,
5.11916
],
[
9.15876,
4.50928,
7.29725
],
[
2.53091,
-0.32431,
9.15956
],
[
2.39233,
1.42537,
5.51192
],
[
0.01975,
0.97953,
9.49862
],
[
7.29356,
3.5053,
5.30642
],
[
2.90667,
7.04503,
4.01839
],
[
6.80954,
7.21222,
7.77221
],
[
6.94883,
7.12807,
0.69287
],
[
7.74233,
2.61127,
7.79981
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6857"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1274877971946022423259237
|
12748779719460224232592372629683739217327077533903136088743035344604839100564394017336566280479807467710586106362311647134692576803219249050318175609172091
| 2025-04-16T21:40:11
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.993172
|
[
[
2.056986,
3.485964,
0.464474
],
[
-1.030031,
1.772032,
-1.486453
],
[
1.799959,
3.18159,
2.370906
],
[
-0.522918,
-2.840782,
-0.065396
],
[
1.371517,
0.295412,
3.393498
],
[
-3.674387,
-0.481126,
-0.445229
],
[
-2.272577,
1.340817,
2.174129
],
[
-1.751819,
2.625357,
0.05284
],
[
-1.436164,
0.899738,
-0.839884
],
[
1.509337,
-0.561753,
-0.432247
],
[
-2.972512,
0.173649,
-0.764053
],
[
0.149184,
2.760939,
-1.666494
],
[
2.841537,
-1.788748,
-5.471566
],
[
4.340393,
-0.029548,
-0.829993
],
[
1.865759,
-2.898729,
5.641508
],
[
0.215133,
-4.103435,
2.188583
],
[
0.256479,
1.914987,
-1.722731
],
[
0.478363,
3.102207,
-1.298963
],
[
2.270624,
-2.639254,
0.583506
],
[
-1.820743,
-1.961426,
1.393986
],
[
-2.878255,
2.56676,
-2.062849
],
[
-1.339789,
-0.617375,
-0.183667
],
[
1.042237,
0.842818,
-3.751198
],
[
-0.404286,
0.275679,
0.927358
],
[
-1.727342,
0.773219,
-2.919155
],
[
0.639461,
-1.009345,
1.169004
],
[
0.899623,
-0.026691,
-0.692357
],
[
-0.899432,
1.348299,
-4.21217
],
[
0.709615,
-3.681535,
-0.203419
],
[
1.507067,
2.339802,
-1.362128
],
[
2.680493,
-2.7917,
-0.074079
],
[
2.762335,
1.868574,
1.549891
],
[
-2.284013,
-0.671817,
-0.050017
],
[
-0.392125,
0.967111,
0.474461
],
[
-5.224882,
0.176617,
3.546717
],
[
-0.313076,
-2.314584,
0.085923
],
[
0.092908,
2.883778,
0.173622
],
[
-1.702607,
-1.016602,
2.401349
],
[
2.249713,
-0.992233,
-0.300392
],
[
-2.796783,
3.929838,
1.040209
],
[
0.633392,
-1.615003,
-0.23518
],
[
-1.10082,
0.147239,
-1.086152
],
[
-1.199522,
4.103202,
4.047042
],
[
0.882096,
0.370011,
-3.645314
],
[
2.460828,
0.917141,
0.023203
],
[
1.846245,
-2.850435,
-1.443688
],
[
1.577092,
-5.721038,
-2.459321
],
[
-1.554689,
-1.103716,
-0.507775
],
[
-1.464533,
-0.947403,
0.909567
],
[
2.008514,
-0.796182,
1.629747
],
[
-1.041756,
-0.062471,
1.474421
],
[
0.066716,
1.530292,
1.478373
],
[
0.060887,
-0.681951,
0.750152
],
[
1.116167,
-0.367807,
-0.616427
],
[
0.430918,
-0.540375,
1.48099
],
[
0.569483,
0.098542,
0.226252
],
[
1.220813,
0.998518,
0.246681
],
[
-0.523502,
-0.693492,
-0.745441
],
[
-2.740841,
-0.920864,
2.303388
],
[
0.48525,
-0.997225,
-2.670412
]
] |
[] | null | null | null | null | null | null | 6.611376
| 3.070556
| null |
CO_1275828212064848724454892
|
12758282120648487244548929427967587946138964483770787960226226285215404890621457591239946963822403405552175582352251313572032079594692594627391386415868209
|
6998976586030696260801707415052562639791229437686589589459427175731876453000448869945844459597568523580283601109630980471868431234930026184548414861432020
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.75895,
2.89913,
0.02192
],
[
0.43606,
7.4402,
1.39258
],
[
4.0352,
3.89217,
2.82813
],
[
4.72968,
5.39058,
0.41351
],
[
-0.00854,
9.18972,
8.96183
],
[
-0.20587,
8.50141,
6.14411
],
[
8.97886,
5.14804,
-0.19435
],
[
1.12093,
3.59078,
3.90875
],
[
2.62027,
7.91122,
5.91307
],
[
7.87794,
2.96968,
7.35729
],
[
2.43177,
9.27472,
0.88652
],
[
7.17609,
0.44096,
1.87382
],
[
0.20219,
1.49767,
2.1573
],
[
6.66518,
7.39066,
0.07771
],
[
0.14304,
6.73115,
3.9452
],
[
5.56026,
3.71765,
5.51813
],
[
0.30815,
1.72673,
6.24076
],
[
3.39849,
1.23821,
5.83175
],
[
4.646,
6.09495,
7.58069
],
[
4.5396,
1.1743,
2.80206
],
[
3.7965,
7.05292,
6.70664
],
[
9.34301,
2.13062,
7.0761
],
[
9.5744,
7.60603,
2.48615
],
[
6.14507,
0.88349,
3.03869
],
[
8.13712,
6.58299,
0.40567
],
[
5.48744,
3.99201,
-0.09033
],
[
3.55603,
1.03073,
4.18762
],
[
5.3195,
3.85808,
3.98952
],
[
3.20365,
-0.18878,
6.50767
],
[
3.65788,
4.90435,
1.63096
],
[
-0.02513,
3.06517,
5.08606
],
[
9.00193,
7.13937,
4.80237
],
[
0.24218,
8.48549,
0.13657
],
[
6.70078,
1.39355,
0.56469
],
[
2.79995,
3.70327,
3.72596
],
[
0.65532,
3.03828,
2.44066
],
[
0.35349,
5.06195,
3.78042
],
[
8.73444,
0.89174,
1.99474
],
[
1.99667,
7.82038,
1.59517
],
[
1.44641,
0.31262,
2.38286
],
[
6.63233,
8.83058,
0.79391
],
[
3.86691,
5.42751,
8.88659
],
[
5.10364,
4.96812,
6.30344
],
[
9.02602,
8.65419,
7.38366
],
[
3.93756,
-0.09019,
1.90792
],
[
0.21823,
5.90744,
1.02063
],
[
4.23797,
2.60383,
2.06713
],
[
8.22161,
3.91557,
0.61459
],
[
4.69464,
2.3442,
5.994
],
[
1.20857,
8.14002,
6.7145
],
[
0.10146,
0.13785,
5.71671
],
[
8.59637,
4.24793,
8.09333
],
[
1.72949,
9.20149,
9.18272
],
[
1.9357,
1.96341,
6.41181
],
[
0.01946,
1.4069,
0.28191
],
[
7.09524,
3.30909,
5.96132
],
[
1.74776,
7.09534,
4.61623
],
[
5.85419,
6.94273,
8.40399
],
[
5.82045,
6.41604,
0.94167
],
[
6.84826,
2.32508,
8.42617
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2247"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1275008041582053453145232
|
12750080415820534531452320262297201326234389005382110674842043660527430940666773597172491173020839030498123979318795205607095168881621984057077179202042773
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.831913
|
[
[
-1.045624,
-2.212609,
4.636541
],
[
-2.067302,
2.883564,
2.431589
],
[
-1.083566,
-1.534505,
-2.287544
],
[
0.47434,
-4.897933,
4.011024
],
[
-1.367284,
-0.681522,
4.041708
],
[
-0.346072,
-3.404836,
1.01052
],
[
0.207077,
4.482535,
2.712071
],
[
2.279927,
1.319333,
2.808497
],
[
2.446465,
-0.70167,
-3.734146
],
[
-0.477277,
-2.575692,
0.467666
],
[
0.727844,
0.559409,
3.977688
],
[
2.170101,
-0.325132,
0.133735
],
[
-1.347757,
-2.915568,
-1.656379
],
[
2.625418,
4.850277,
-1.979794
],
[
-0.692288,
1.50283,
1.87628
],
[
2.90988,
0.824209,
-0.696848
],
[
0.069358,
-0.122449,
-2.500502
],
[
3.697476,
-3.556001,
-1.20292
],
[
0.168171,
0.925352,
0.862441
],
[
-4.918998,
0.867847,
1.977463
],
[
1.348934,
0.609203,
0.575797
],
[
0.103855,
0.872757,
-0.135512
],
[
2.613834,
-0.718245,
-3.135453
],
[
2.102342,
-1.245613,
1.364316
],
[
2.451647,
-4.113954,
-1.149722
],
[
-1.431581,
2.47221,
-0.921124
],
[
0.722863,
1.627994,
-2.466061
],
[
1.32454,
-0.434224,
1.557347
],
[
0.388536,
-0.743364,
0.675869
],
[
-0.253698,
0.859615,
-1.73263
],
[
0.328905,
-0.575168,
2.082513
],
[
0.374807,
0.455711,
-0.413656
],
[
2.009239,
-0.076143,
-0.995059
],
[
0.134552,
2.811386,
-3.029321
],
[
-1.547764,
-0.727804,
-1.355323
],
[
-0.499607,
0.878951,
-2.393775
],
[
-0.551228,
-1.630604,
-0.755201
],
[
0.374714,
-0.258774,
-1.235728
],
[
-0.324297,
1.309754,
-1.770347
],
[
1.376932,
-1.616774,
-0.179847
],
[
-1.410924,
-1.061647,
0.114823
],
[
1.255684,
2.323245,
-2.009269
],
[
-0.479841,
-1.848125,
0.148966
],
[
-1.17173,
0.935209,
2.624797
],
[
-1.584483,
-2.310272,
-1.670522
],
[
0.101615,
-1.305185,
-1.859838
],
[
0.698653,
1.533844,
1.843834
],
[
-1.415903,
-1.309661,
-1.213698
],
[
2.218966,
1.64891,
-0.445285
],
[
-2.590079,
0.417711,
1.441411
],
[
0.288972,
3.412283,
-1.207236
],
[
1.343104,
0.692757,
-1.64589
],
[
0.551479,
0.844351,
-1.956558
],
[
-4.331808,
1.597966,
0.136884
],
[
0.262696,
2.017628,
0.628584
],
[
-3.329374,
1.091474,
-1.812926
],
[
0.17904,
1.56893,
2.829485
],
[
-3.364124,
-2.107408,
-2.157571
],
[
-3.393693,
-2.72375,
4.553372
],
[
0.681305,
-0.4631,
0.148172
]
] |
[] | null | null | null | null | null | null | 6.348469
| 3.095171
| null |
CO_9924054599840652403836209
|
9924054599840652403836209363566632213537715855476428904003249050133645796312931846626609115800375400815732827179629473837822881870748556896781267405371082
|
8818700364083230098062256591609943126315531695650505939899043187659546691108735573975051617779496968237984771767262180099253821383254830072489742698822517
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.55276,
3.3028,
8.9891
],
[
1.26616,
7.78012,
0.06369
],
[
4.64513,
4.45006,
2.50652
],
[
5.76104,
6.10011,
-0.24307
],
[
0.72677,
-0.37666,
8.29563
],
[
0.42224,
8.92279,
4.89506
],
[
9.18559,
5.30539,
8.30704
],
[
1.42833,
4.1535,
2.58674
],
[
3.05125,
8.04196,
5.00555
],
[
8.57341,
3.29192,
6.26941
],
[
3.13312,
0.01881,
0.41197
],
[
8.00239,
1.15475,
0.77181
],
[
0.83112,
1.9182,
0.90391
],
[
7.05488,
7.60641,
8.68035
],
[
0.96483,
7.13367,
2.85427
],
[
5.56026,
3.71765,
5.51813
],
[
0.86701,
2.0651,
4.89239
],
[
3.87748,
1.42878,
5.10753
],
[
4.88313,
6.40165,
7.03684
],
[
5.39837,
1.47148,
2.1059
],
[
3.75064,
6.84441,
5.91008
],
[
-0.17352,
2.43819,
6.09378
],
[
0.2828,
7.95091,
1.62632
],
[
6.87035,
1.06207,
1.90575
],
[
8.29203,
6.79489,
8.17834
],
[
6.18617,
4.06718,
9.34267
],
[
4.8385,
1.09735,
3.79983
],
[
5.18342,
4.22996,
4.00679
],
[
3.6806,
-0.18141,
5.50747
],
[
5.30722,
5.59361,
1.50891
],
[
0.65009,
3.08938,
3.58015
],
[
-0.1344,
7.63384,
4.08079
],
[
0.09141,
8.30308,
8.98759
],
[
7.72529,
2.59881,
0.22599
],
[
3.05307,
4.57674,
2.96014
],
[
1.39846,
3.37136,
1.23106
],
[
0.69799,
5.57312,
2.7911
],
[
9.51774,
1.38097,
1.44976
],
[
2.81306,
8.19207,
0.51664
],
[
2.09908,
1.0168,
1.2754
],
[
7.9814,
9.68293,
-0.80237
],
[
4.18754,
5.61874,
8.55149
],
[
5.75145,
5.22785,
6.31753
],
[
-0.12953,
9.3821,
6.32556
],
[
4.59921,
0.59724,
0.99212
],
[
0.63386,
5.7808,
9.40288
],
[
4.83138,
2.94892,
1.64393
],
[
9.15306,
4.87453,
-0.38575
],
[
4.59343,
2.48293,
6.15574
],
[
1.68558,
8.15601,
5.66851
],
[
0.63508,
0.42077,
4.55428
],
[
9.03933,
4.69106,
6.87055
],
[
2.27843,
9.19266,
8.23349
],
[
2.50664,
2.10048,
5.04107
],
[
0.19381,
0.94062,
9.14774
],
[
7.28429,
3.22313,
5.36189
],
[
2.57137,
7.37984,
3.2775
],
[
5.95341,
7.74816,
7.52281
],
[
6.86423,
7.28489,
-0.13552
],
[
7.82679,
2.61552,
7.58522
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1368"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1275224556737962423089214
|
12752245567379624230892144202162634378850554881128998872504463486435101842531519846232207124566380695941388774339364848881350399779221120642721674410555715
| 2025-04-16T20:45:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.882038
|
[
[
-6.16099,
-1.669777,
1.830223
],
[
-2.0173,
-0.378388,
-2.396421
],
[
-1.50572,
0.671093,
0.328031
],
[
1.267922,
-0.770486,
-5.381361
],
[
1.234158,
-2.502889,
0.661924
],
[
0.024005,
-4.028633,
0.5644
],
[
1.10227,
5.718887,
-1.760343
],
[
-0.335744,
2.356652,
-0.535143
],
[
3.322371,
1.866946,
2.07017
],
[
1.677345,
0.808403,
-4.200054
],
[
-3.624852,
0.411217,
-2.085481
],
[
1.219536,
3.885044,
1.750076
],
[
1.614328,
-0.416269,
-1.949612
],
[
-4.021778,
-5.917924,
-4.098792
],
[
-3.052102,
-2.960097,
-0.365187
],
[
-0.934421,
-3.344884,
3.684238
],
[
-4.091547,
3.237706,
1.082853
],
[
2.802616,
-0.525879,
4.109432
],
[
0.951409,
0.751763,
4.332457
],
[
3.685445,
-3.811003,
1.624031
],
[
-0.655514,
0.025733,
-1.985172
],
[
2.114674,
-0.459914,
-2.761759
],
[
-0.413435,
1.473544,
0.775423
],
[
0.395164,
-0.415607,
-2.175349
],
[
5.178055,
-4.050075,
-0.619109
],
[
-0.149981,
-0.397575,
1.097623
],
[
-1.041736,
0.091978,
-2.094689
],
[
-1.898837,
1.402575,
-3.731797
],
[
-1.795706,
-1.41839,
0.524268
],
[
1.799705,
-1.129827,
0.875586
],
[
0.639206,
-2.865263,
1.275386
],
[
3.115609,
1.736074,
0.816737
],
[
0.739204,
-1.518631,
1.069805
],
[
0.610641,
-0.661981,
-0.297923
],
[
-0.879094,
-0.286476,
1.038917
],
[
1.139914,
2.75231,
1.643832
],
[
0.990277,
-1.312743,
0.137237
],
[
-3.682055,
-1.799857,
0.089272
],
[
0.791241,
-0.410976,
0.566371
],
[
0.684211,
-0.494754,
-0.445689
],
[
1.816016,
5.784372,
2.719723
],
[
1.234519,
1.169562,
0.878108
],
[
-0.564089,
-1.471963,
-2.595183
],
[
-0.344183,
0.804947,
-0.805115
],
[
1.041789,
-0.573128,
-0.453589
],
[
0.620858,
2.081064,
0.485511
],
[
0.087606,
3.570631,
-2.563864
],
[
1.008735,
0.255617,
1.427675
],
[
-1.782518,
0.410523,
-0.119778
],
[
-2.327988,
1.047359,
-0.653935
],
[
0.403915,
1.340713,
-0.242003
],
[
-0.87776,
1.956939,
1.771652
],
[
-0.352182,
0.546747,
0.514949
],
[
-0.737328,
-0.062292,
0.142421
],
[
-0.922221,
1.194218,
1.847218
],
[
3.510907,
0.493777,
1.797505
],
[
0.620356,
-0.589267,
-0.744199
],
[
-0.774055,
0.191462,
0.015202
],
[
-0.12686,
0.598377,
0.440292
],
[
-2.3798,
-2.423683,
1.052795
]
] |
[] | null | null | null | null | null | null | 8.246006
| 3.11685
| null |
CO_1029352695481762543841266
|
10293526954817625438412667060746232086598324367074690699656529453625510297514686008651759831866200201121391570577762021170317233984392115774213607476140482
|
12095496603764166627167849792841242754031226834274146755460833597660861621139606550655895272190191666176564706240683896911495169897041922587534566070909841
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.12951,
2.73968,
-0.25564
],
[
0.54679,
6.97537,
0.82748
],
[
3.93485,
3.608,
2.80657
],
[
4.61052,
5.02696,
0.40034
],
[
0.00477,
8.91822,
8.86385
],
[
-0.10361,
8.5977,
5.94289
],
[
8.69225,
4.72461,
-0.4884
],
[
0.88025,
3.5294,
3.59644
],
[
2.66944,
7.90808,
5.62551
],
[
7.8973,
2.56702,
7.03203
],
[
2.41895,
8.99438,
0.89579
],
[
7.02099,
0.16362,
1.68316
],
[
0.04323,
1.04893,
1.87665
],
[
6.47064,
7.21554,
-0.06869
],
[
0.52036,
6.85264,
3.85398
],
[
5.56026,
3.71765,
5.51813
],
[
0.51441,
1.54098,
5.89702
],
[
3.5038,
1.241,
5.70097
],
[
4.38182,
5.76366,
7.42657
],
[
4.41555,
0.90635,
2.78089
],
[
3.52445,
6.80185,
6.5517
],
[
9.24591,
1.65304,
6.80346
],
[
0.02342,
7.0727,
2.32484
],
[
6.0505,
0.62075,
3.01081
],
[
7.52775,
6.09444,
-0.20981
],
[
5.79875,
3.83811,
-0.11119
],
[
3.94716,
1.06263,
4.25418
],
[
5.18719,
3.71334,
3.97566
],
[
3.64035,
9.35984,
5.56109
],
[
3.49966,
4.66276,
1.53568
],
[
0.17598,
2.93554,
4.93103
],
[
9.23043,
7.24626,
4.53697
],
[
9.78097,
8.10962,
-0.54258
],
[
6.66575,
1.3665,
0.56379
],
[
2.52971,
3.66295,
3.60389
],
[
0.37765,
2.5316,
2.33568
],
[
0.41022,
5.17452,
3.76294
],
[
8.6617,
0.55692,
2.12044
],
[
2.11297,
7.38277,
0.83833
],
[
1.29874,
0.06976,
2.33
],
[
6.62122,
8.40926,
0.80059
],
[
3.57057,
4.73934,
8.56659
],
[
5.57072,
4.97766,
6.62477
],
[
9.24779,
8.63902,
7.06319
],
[
3.78988,
9.34195,
1.55879
],
[
0.14198,
5.38882,
0.33268
],
[
3.87435,
2.14344,
2.07342
],
[
8.373,
3.44603,
0.39018
],
[
4.62395,
2.40218,
6.19906
],
[
1.40976,
8.09597,
6.58452
],
[
0.11867,
0.01937,
5.41108
],
[
8.5675,
3.8248,
7.79441
],
[
1.6825,
8.81353,
9.18957
],
[
2.06594,
1.68998,
6.27672
],
[
0.01705,
1.05744,
0.16655
],
[
6.91254,
2.84073,
5.63184
],
[
1.96541,
7.51986,
4.20925
],
[
5.40356,
6.80488,
8.34977
],
[
5.32275,
6.372,
0.84875
],
[
7.03813,
1.91432,
8.13373
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8948"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1275333756042405227385420
|
12753337560424052273854206716210191631624235431955866044105430573422992874633841478064265366844328712928426499164188668164115978876826806622001476412517839
| 2025-04-16T18:43:26
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.66776
|
[
[
1.700083,
-0.950703,
2.007522
],
[
-1.05599,
-1.439573,
-0.207863
],
[
6.705046,
0.046291,
-4.299673
],
[
-1.013302,
1.177264,
4.243231
],
[
-3.989989,
0.125186,
1.757434
],
[
-2.626496,
-0.198384,
1.176668
],
[
-1.305651,
1.306024,
0.823429
],
[
0.109264,
-0.644193,
2.428341
],
[
2.302636,
4.881707,
-1.251229
],
[
-3.907635,
2.097735,
0.280656
],
[
-0.7293,
2.169942,
-0.371832
],
[
1.093843,
1.095107,
-1.197071
],
[
-3.79328,
1.45258,
-1.205686
],
[
3.207825,
-0.388641,
7.442971
],
[
-3.098485,
1.706376,
0.50987
],
[
-2.083962,
-0.585036,
-0.942943
],
[
0.613766,
-1.35497,
-6.038995
],
[
-0.326243,
0.148298,
-0.589751
],
[
1.149367,
-5.505183,
-2.236511
],
[
-1.928186,
0.683206,
-1.278904
],
[
-0.515725,
-0.261881,
-0.137678
],
[
1.145249,
-1.522118,
0.49277
],
[
1.1291,
0.185385,
0.99854
],
[
0.795749,
0.05836,
-1.109508
],
[
1.353637,
-0.916193,
-0.609267
],
[
-1.251634,
-0.410092,
-0.03133
],
[
-0.123263,
-0.105169,
0.313488
],
[
-1.798728,
-0.605701,
0.407072
],
[
-2.185933,
-3.141083,
2.350971
],
[
1.708692,
1.38826,
-0.863423
],
[
-0.149286,
0.798413,
1.471031
],
[
2.39192,
0.87436,
-1.816532
],
[
1.26101,
0.123289,
-0.456338
],
[
-1.393126,
-0.919044,
0.45239
],
[
-3.9655,
0.455718,
0.569268
],
[
0.217252,
1.011757,
-0.257069
],
[
0.657867,
-2.330217,
0.558865
],
[
1.351929,
-1.028047,
-1.034562
],
[
-0.142233,
-1.450256,
0.404749
],
[
3.314501,
-4.020268,
-1.338994
],
[
-0.560214,
1.477801,
-1.54816
],
[
-1.211443,
0.222592,
0.869625
],
[
-0.366938,
2.687081,
2.000546
],
[
-0.159919,
-1.425456,
-3.984169
],
[
2.604757,
1.426602,
0.315179
],
[
-0.869896,
1.96663,
-2.247787
],
[
0.469851,
-0.93486,
0.454566
],
[
-0.59689,
-1.552646,
0.21094
],
[
0.944681,
1.389036,
-0.23057
],
[
0.429033,
-1.035255,
-0.848712
],
[
0.409855,
3.999044,
1.16568
],
[
-0.60989,
0.689632,
-0.965807
],
[
3.476618,
-1.582199,
3.109099
],
[
-0.965366,
0.037087,
2.496982
],
[
-0.17375,
0.064988,
0.986236
],
[
1.242627,
-0.781843,
1.829747
],
[
0.232285,
-2.638712,
0.739204
],
[
0.20064,
2.312704,
-1.842754
],
[
-2.091736,
-0.889201,
-3.475401
],
[
2.754102,
0.557741,
-0.450139
]
] |
[] | null | null | null | null | null | null | 8.114124
| 2.855263
| null |
CO_1093581571057136406128175
|
10935815710571364061281752577393633166509039841622114797027897349108786599611255000027881332430160591289118989010256205448719685905165379560169280987565007
|
5755886127022952693119618083949235995998926760103571455547131206623007450173964303285553735751868972054656518144287568405200390776809207891290246354707704
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.76503,
3.2317,
-0.38718
],
[
0.03243,
7.8067,
1.3613
],
[
3.63706,
3.97077,
3.03345
],
[
4.57613,
5.27767,
0.15731
],
[
-0.31576,
-0.17447,
9.79977
],
[
0.08175,
8.80406,
6.43965
],
[
8.85163,
5.417,
-0.32338
],
[
0.78728,
4.02309,
3.65024
],
[
2.61002,
8.19153,
5.80481
],
[
8.09418,
3.09843,
7.18076
],
[
1.93738,
0.18199,
1.55792
],
[
6.87952,
0.60594,
1.73505
],
[
9.65026,
1.8107,
1.81359
],
[
6.36988,
7.44912,
-0.47581
],
[
0.41384,
7.20294,
4.1995
],
[
5.56026,
3.71765,
5.51813
],
[
0.51899,
1.80289,
6.12149
],
[
3.64136,
1.19909,
5.63819
],
[
4.04529,
5.99716,
7.42509
],
[
4.28598,
1.07887,
2.77779
],
[
3.30383,
6.88834,
6.35391
],
[
9.3043,
2.36029,
6.53515
],
[
9.50408,
7.7647,
2.54508
],
[
5.80113,
0.64072,
3.00195
],
[
7.85594,
6.77315,
-0.61823
],
[
5.3793,
4.01257,
-0.3896
],
[
3.35822,
1.06807,
4.05911
],
[
5.21729,
4.15063,
3.90047
],
[
3.96844,
-0.34529,
5.97172
],
[
3.47016,
4.84016,
1.55441
],
[
0.33708,
2.73818,
4.64893
],
[
9.52102,
7.27563,
5.42332
],
[
9.29351,
8.87488,
0.01145
],
[
6.77338,
1.83581,
0.50663
],
[
2.47921,
4.04876,
4.03293
],
[
-0.02892,
3.49155,
2.3559
],
[
0.46631,
5.6638,
3.82784
],
[
8.18885,
1.32019,
2.53969
],
[
1.53297,
8.39291,
1.18405
],
[
1.02231,
1.27362,
2.6163
],
[
6.67583,
8.78447,
0.61175
],
[
3.38809,
5.28002,
8.71857
],
[
4.55691,
4.62785,
6.41624
],
[
9.26961,
-0.51813,
7.96235
],
[
3.48498,
0.00916,
1.76678
],
[
0.00706,
6.0603,
1.12599
],
[
3.9392,
2.5793,
2.17541
],
[
7.79741,
4.3668,
0.30183
],
[
4.90361,
2.15217,
5.87649
],
[
1.63014,
8.80247,
6.99599
],
[
0.01096,
0.07852,
5.7503
],
[
8.9759,
4.03553,
8.26314
],
[
1.57632,
0.79363,
-0.06736
],
[
2.16257,
1.78524,
6.07072
],
[
9.38716,
1.64992,
0.14629
],
[
7.16807,
3.798,
5.81941
],
[
1.75298,
8.21854,
4.36875
],
[
5.34357,
6.63315,
8.05474
],
[
5.66896,
6.49499,
0.82695
],
[
6.72066,
2.37777,
7.95322
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2960"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1275563236015898681391677
|
12755632360158986813916772203453785176009961236544928182480883122656312404062827329300564404829610329988982757948912622705949604086691787161763200506062915
| 2025-04-16T20:46:05
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.779172
|
[
[
3.016007,
-5.061916,
-1.224694
],
[
-0.046336,
0.344026,
0.344109
],
[
2.401913,
-4.74266,
4.405118
],
[
2.444506,
-0.12346,
-0.63379
],
[
1.425689,
0.863665,
4.707044
],
[
-3.2927,
-0.42051,
-1.903083
],
[
1.473475,
0.013415,
-3.12187
],
[
-2.139072,
-0.324738,
-0.009258
],
[
2.653839,
0.966211,
1.30853
],
[
-2.40123,
2.32064,
-0.180663
],
[
-3.107634,
0.263875,
-0.041068
],
[
1.23621,
2.382556,
-2.445862
],
[
2.92728,
-0.819974,
2.926501
],
[
-0.996087,
3.819769,
-1.67035
],
[
-2.97673,
-2.538607,
-2.365984
],
[
1.974867,
3.983414,
-3.162421
],
[
-1.268979,
0.689338,
-2.226457
],
[
1.555485,
-1.021483,
-1.594463
],
[
3.019582,
-1.686027,
1.671156
],
[
2.442972,
-1.304151,
-0.104616
],
[
-1.169418,
1.558928,
-0.329103
],
[
-0.946458,
0.385212,
2.592047
],
[
-0.262554,
1.261356,
-0.108465
],
[
-3.338184,
0.765734,
1.530958
],
[
1.001808,
-2.766762,
-0.413887
],
[
-3.073195,
2.496765,
0.278428
],
[
-0.611281,
-0.062865,
1.965009
],
[
-0.365463,
-0.003489,
-0.77284
],
[
-0.914891,
0.627796,
0.228932
],
[
0.74006,
4.285332,
-4.13902
],
[
1.001323,
0.507183,
-1.576247
],
[
0.259337,
1.576961,
1.658439
],
[
-0.353103,
1.409239,
-1.104198
],
[
-0.230197,
1.961349,
0.874741
],
[
-1.349668,
0.653691,
-1.24153
],
[
-0.274454,
-0.201255,
1.541031
],
[
1.558258,
-2.712285,
0.18444
],
[
0.573415,
0.321426,
0.44301
],
[
4.212764,
2.364856,
-0.764887
],
[
-1.651923,
0.528484,
0.839806
],
[
-0.280614,
-3.550186,
-0.113736
],
[
-1.070398,
0.452329,
-0.137803
],
[
0.230245,
-1.204819,
0.414881
],
[
-0.598344,
0.216342,
-1.374646
],
[
-0.938054,
-0.225134,
-0.835872
],
[
-1.687256,
-0.317807,
-1.250507
],
[
-1.936061,
2.624773,
0.479674
],
[
0.140196,
0.850649,
1.1981
],
[
-1.691789,
-3.162527,
0.922483
],
[
1.93822,
-0.632013,
0.478822
],
[
0.726136,
-1.793773,
0.370386
],
[
0.864903,
1.616886,
2.525155
],
[
0.133628,
-1.506871,
-0.196672
],
[
1.402147,
-1.316755,
1.363502
],
[
-0.318317,
-1.975236,
-3.787526
],
[
1.936522,
-1.138319,
2.509199
],
[
0.815933,
0.547149,
0.09228
],
[
0.481339,
0.430282,
0.712128
],
[
-3.7024,
-2.078138,
-0.506088
],
[
-1.602238,
-0.422329,
0.778544
]
] |
[] | null | null | null | null | null | null | 6.904135
| 2.821956
| null |
CO_7277024029934479485374303
|
7277024029934479485374303740250096402637971236706431789744441181800991919396164142320759373264461784729628427784629457252136700933099296070562428442448488
|
5795383752295230383714228177537933683004864098908530948255331464947646069872991796697385773667967652421243592738152568091512598763895275243396027739538759
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.03071,
2.75964,
9.13061
],
[
0.9308,
7.55571,
0.28017
],
[
4.43415,
3.88061,
2.56665
],
[
5.27345,
5.4234,
0.24358
],
[
0.61263,
-0.44722,
8.53928
],
[
0.30097,
9.09585,
5.29168
],
[
8.97114,
4.90199,
8.84309
],
[
1.46255,
4.08956,
2.88476
],
[
2.95597,
8.13368,
5.32312
],
[
8.37096,
3.0869,
6.34093
],
[
3.07373,
9.58945,
0.15118
],
[
7.79464,
0.63039,
1.01369
],
[
0.64953,
1.85244,
0.9427
],
[
7.13886,
7.4586,
-0.54721
],
[
1.10303,
7.31559,
3.26981
],
[
5.56026,
3.71765,
5.51813
],
[
0.81211,
2.10084,
5.10573
],
[
3.82701,
1.32569,
5.27849
],
[
4.45943,
6.14853,
7.34282
],
[
5.27418,
1.07455,
2.35389
],
[
3.53236,
6.92838,
6.30097
],
[
9.51249,
2.25181,
5.60057
],
[
0.39437,
7.69862,
1.83248
],
[
7.00265,
0.62491,
2.38774
],
[
8.20633,
6.39521,
8.95267
],
[
6.22542,
4.08524,
-0.1731
],
[
4.39116,
1.11744,
3.68896
],
[
5.21436,
4.22117,
3.96137
],
[
4.02186,
-0.29437,
5.75369
],
[
4.27685,
4.90977,
1.46156
],
[
0.53659,
3.30707,
4.05867
],
[
-0.05024,
7.74819,
4.34051
],
[
0.13044,
7.9818,
8.95151
],
[
7.39633,
1.70569,
-0.23736
],
[
2.98887,
3.60174,
3.25118
],
[
1.05262,
3.41667,
1.36888
],
[
0.98479,
5.69674,
3.03245
],
[
9.38201,
1.01007,
1.27623
],
[
2.42873,
8.01078,
0.57496
],
[
2.1991,
0.99041,
1.36858
],
[
7.42393,
9.09894,
-0.34713
],
[
4.09368,
5.3002,
8.79589
],
[
5.10756,
5.04642,
6.35487
],
[
9.53675,
9.2678,
6.374
],
[
4.66454,
-0.0479,
1.31318
],
[
0.86615,
5.95431,
-0.09027
],
[
5.34354,
2.57098,
1.82354
],
[
8.77003,
4.12852,
-0.38018
],
[
4.83914,
2.42323,
5.97794
],
[
1.65021,
8.76076,
6.04903
],
[
0.41555,
0.5581,
4.73565
],
[
8.96915,
4.40976,
7.097
],
[
2.31312,
-0.31638,
8.98645
],
[
2.39022,
2.13154,
5.35086
],
[
0.21445,
1.11159,
9.31407
],
[
7.16267,
3.58685,
5.17268
],
[
2.57977,
7.59108,
3.8457
],
[
5.72327,
6.96018,
8.01059
],
[
6.63989,
6.6004,
0.72679
],
[
7.47252,
2.42453,
7.52476
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3741"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1275824249074329358729398
|
12758242490743293587293981430886559745095089947880901520261703170729459780949902494085127112452628727752317321776104067035179197353008535009457016829466868
| 2025-04-16T21:09:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.64653
|
[
[
-2.256974,
-0.551484,
-0.689303
],
[
1.835212,
0.966964,
0.338294
],
[
-1.864336,
-2.120107,
0.774969
],
[
1.649711,
0.696408,
-3.886336
],
[
-0.724731,
-1.704806,
-0.5567
],
[
-3.214772,
-0.463767,
0.043352
],
[
-3.428172,
-2.420804,
-2.875216
],
[
2.182395,
2.455743,
-1.052299
],
[
-2.40543,
-1.527554,
-1.736021
],
[
2.922483,
1.083283,
-1.552857
],
[
1.442411,
3.780491,
0.530798
],
[
-1.0205,
0.107463,
3.503902
],
[
-2.589912,
1.981583,
-0.099334
],
[
0.037441,
-4.736125,
-1.948277
],
[
0.247312,
3.766758,
1.162112
],
[
-1.569999,
-0.901592,
-0.591729
],
[
2.05038,
-1.526951,
-1.297244
],
[
2.190773,
-0.787646,
-1.212947
],
[
2.498571,
-2.131144,
4.936587
],
[
4.253137,
-0.820318,
-5.811807
],
[
-0.62964,
-0.298053,
-0.974489
],
[
-0.713808,
0.664193,
1.652593
],
[
1.357365,
-1.75987,
0.711538
],
[
-0.355066,
-0.262234,
0.094742
],
[
0.928723,
1.300657,
1.009376
],
[
-2.108316,
2.096384,
0.52756
],
[
-3.046705,
-0.975019,
7.393427
],
[
1.309512,
-0.789912,
2.234801
],
[
-0.310421,
3.51201,
0.717703
],
[
0.595162,
-0.036187,
-0.924544
],
[
-0.070841,
-0.838182,
0.574143
],
[
0.771121,
-0.983016,
-0.195022
],
[
1.033716,
1.588502,
-1.063482
],
[
1.849955,
-0.417036,
-0.745427
],
[
0.10666,
-0.837459,
-0.71854
],
[
-0.489433,
0.298431,
-0.581806
],
[
-0.170651,
-2.827911,
-1.180041
],
[
-1.259746,
-0.588865,
-2.247911
],
[
-1.986198,
-4.94907,
0.987076
],
[
1.922425,
-1.116274,
0.696131
],
[
1.266391,
4.071402,
2.126104
],
[
2.183865,
0.681164,
0.714432
],
[
-0.958044,
1.735078,
-1.428023
],
[
0.422842,
-0.078175,
1.562073
],
[
-0.210826,
-0.830293,
-0.54826
],
[
-0.08836,
-0.180848,
0.18888
],
[
0.385562,
2.823589,
-0.956087
],
[
1.562022,
0.382325,
0.147557
],
[
-0.603766,
2.359966,
-0.30428
],
[
2.342068,
-1.019595,
-0.665675
],
[
-0.397752,
4.325232,
0.045676
],
[
0.032451,
-1.142996,
1.982275
],
[
-0.673493,
0.425398,
-1.992604
],
[
-1.696646,
-0.536734,
-0.268468
],
[
0.141167,
1.429706,
1.285743
],
[
-0.933843,
-1.453605,
-0.787704
],
[
0.205886,
1.212513,
1.247184
],
[
-1.444842,
-2.025402,
-0.685026
],
[
-1.417695,
0.305643,
0.281676
],
[
-1.112033,
-0.421185,
2.09616
]
] |
[] | null | null | null | null | null | null | 8.055795
| 2.765408
| null |
CO_1063116198841213295509503
|
10631161988412132955095039974807669274414314739467401829181340249914817844847287967082264146508671275213406771289090287942637671970524018034507772709823768
|
10876548225205641230761691814872386669698472905056471083829210407930269037428629722470756412329775466907187661454622694213372156087731462926540107847534932
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.8166,
2.98017,
9.35863
],
[
0.40611,
7.54954,
0.84378
],
[
3.82892,
4.29959,
2.76384
],
[
4.7543,
5.53076,
0.24009
],
[
-0.19601,
9.25026,
8.73213
],
[
0.31432,
8.65783,
5.85753
],
[
8.69205,
5.22278,
8.92372
],
[
0.7413,
3.81925,
3.47842
],
[
2.83302,
7.92187,
5.3447
],
[
8.12187,
3.33148,
6.74222
],
[
2.11211,
9.54671,
0.73941
],
[
7.11852,
0.863,
1.03761
],
[
9.91486,
1.40738,
1.32807
],
[
6.1313,
7.21076,
9.20682
],
[
0.2724,
6.78473,
3.70915
],
[
5.56026,
3.71765,
5.51813
],
[
0.61977,
1.75155,
5.85865
],
[
3.60991,
1.19981,
5.46514
],
[
4.22609,
6.03104,
7.21847
],
[
4.35084,
1.411,
2.55983
],
[
3.7186,
6.70845,
5.90264
],
[
9.25336,
2.15206,
6.17202
],
[
9.6736,
7.53668,
1.93661
],
[
5.94736,
1.00372,
2.27692
],
[
7.32177,
6.1207,
8.62793
],
[
5.76877,
4.25261,
-0.26707
],
[
3.59824,
1.61259,
3.83285
],
[
4.89914,
4.34025,
3.9985
],
[
3.72318,
9.1299,
4.79817
],
[
3.92119,
5.46283,
1.63875
],
[
0.6214,
2.77661,
4.62977
],
[
9.45839,
7.53518,
4.57656
],
[
9.60174,
8.35955,
-0.64093
],
[
6.70105,
2.15564,
0.18111
],
[
2.29698,
4.44902,
3.43164
],
[
0.4568,
2.9736,
2.1098
],
[
-0.0781,
5.25416,
3.87703
],
[
8.48555,
1.14366,
2.09904
],
[
2.04171,
8.03032,
0.82014
],
[
0.92688,
0.38844,
2.15826
],
[
6.90617,
9.20157,
-0.34549
],
[
3.34665,
5.384,
8.62305
],
[
5.03056,
4.51507,
6.87068
],
[
9.40287,
9.0955,
6.76017
],
[
3.61411,
0.29461,
1.68201
],
[
0.45682,
6.08404,
0.15341
],
[
3.96663,
2.8467,
1.94462
],
[
8.36987,
4.50894,
-0.08962
],
[
5.11423,
1.90019,
5.81761
],
[
1.69376,
8.26087,
6.54532
],
[
0.67387,
0.07269,
5.36676
],
[
8.9359,
4.69784,
7.2828
],
[
1.45511,
-0.33586,
9.67903
],
[
2.36486,
1.8412,
6.31906
],
[
9.48609,
1.17797,
-0.31649
],
[
7.19887,
3.98583,
5.54529
],
[
1.89352,
7.14133,
4.01691
],
[
5.19865,
7.35059,
7.8628
],
[
5.86612,
6.77996,
0.43888
],
[
7.19437,
2.57741,
7.7668
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6653"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1273840440815327007526809
|
12738404408153270075268093818556606836166060945531814252369875775773795784025190004617528771419512920453033682631115072639557482446706135720043155314218479
| 2025-04-17T18:48:22
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.470698
|
[
[
-1.179045,
-0.702076,
2.651065
],
[
-0.197697,
-0.148252,
-0.848888
],
[
0.015621,
-1.180586,
-3.738516
],
[
0.267909,
1.033737,
-1.157944
],
[
-0.761221,
-0.388753,
-2.547377
],
[
1.571809,
-0.997518,
-1.877278
],
[
-0.332551,
0.168131,
1.72541
],
[
2.68173,
-2.726954,
-0.959974
],
[
0.15278,
0.404963,
0.500632
],
[
-0.246925,
-0.087818,
1.532429
],
[
2.162629,
2.402648,
3.923466
],
[
0.223546,
-1.048296,
-1.64225
],
[
-4.108541,
1.481143,
-0.636405
],
[
0.17098,
-4.875816,
1.214646
],
[
-1.786545,
-1.737953,
1.918333
],
[
0.704111,
0.460724,
-2.740771
],
[
0.394457,
-1.777665,
-1.075499
],
[
-0.867682,
-3.618809,
1.895393
],
[
1.928747,
-2.725327,
-0.913909
],
[
-2.984332,
1.531727,
-1.358451
],
[
0.844854,
-0.918408,
1.22859
],
[
0.844399,
0.332875,
0.120045
],
[
0.696049,
0.669812,
-2.848177
],
[
0.322982,
0.895336,
-1.337819
],
[
-4.661413,
1.746208,
0.83329
],
[
1.824631,
-1.454284,
-1.991769
],
[
2.232231,
0.387765,
-2.41644
],
[
2.227726,
-0.127192,
4.715188
],
[
0.308824,
1.032518,
1.715231
],
[
0.098294,
-1.719703,
1.871682
],
[
-1.345466,
-0.58224,
0.325174
],
[
-0.808357,
0.233758,
-0.152122
],
[
1.881811,
-1.58319,
3.155421
],
[
0.218589,
-0.643776,
2.079476
],
[
-1.75691,
1.548675,
-2.527657
],
[
-0.586903,
1.55089,
1.72977
],
[
0.073208,
1.036309,
0.101786
],
[
-0.317075,
-0.027829,
-0.295144
],
[
-2.715456,
-1.987659,
-0.318348
],
[
2.970664,
-3.861426,
-0.87913
],
[
1.955582,
5.755218,
2.485641
],
[
-1.367576,
0.901804,
-1.831225
],
[
-1.188438,
1.929751,
2.186756
],
[
0.21472,
0.479096,
0.105897
],
[
-0.350652,
1.101284,
-1.163881
],
[
3.107313,
2.439052,
1.435405
],
[
-0.918792,
-0.929302,
1.368811
],
[
-0.652664,
-0.401749,
0.313853
],
[
2.936161,
2.697054,
-0.907142
],
[
-0.70136,
1.037851,
-1.419069
],
[
-0.009086,
1.489674,
2.557857
],
[
0.228807,
-1.058769,
-3.961669
],
[
-0.391544,
0.89964,
0.032238
],
[
-4.156102,
-0.032557,
0.756726
],
[
1.183783,
0.494246,
1.949816
],
[
-1.032741,
-0.505822,
1.002012
],
[
-0.096265,
-0.816583,
-1.279771
],
[
0.427545,
0.397711,
-1.207397
],
[
0.997227,
1.487497,
-1.97734
],
[
-0.340413,
0.61398,
-1.391628
]
] |
[] | null | null | null | null | null | null | 6.566982
| 2.69486
| null |
CO_1150505341110003553193609
|
11505053411100035531936096968310394382011131543181959737626559296366402695295443731132295028471399840294351292456314078314589367813321336867861050577743689
|
6928123157785742809858743356517988480024414322428681787888316030547870567667091345162884377064080430720211385857340055536693217298054059506407391448537855
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.10526,
2.76617,
9.02688
],
[
1.00131,
7.57003,
0.21542
],
[
4.34934,
3.93432,
2.65142
],
[
5.31555,
5.39372,
0.27713
],
[
0.65244,
-0.44927,
8.61405
],
[
0.24032,
9.03434,
5.34689
],
[
8.99739,
4.85551,
8.71023
],
[
1.36431,
4.08867,
2.8291
],
[
3.01497,
8.24333,
5.37971
],
[
8.33992,
3.19125,
6.31338
],
[
2.98305,
9.60139,
0.04627
],
[
7.84061,
0.74998,
0.9497
],
[
0.87133,
1.78094,
0.89628
],
[
7.12846,
7.54224,
-0.66101
],
[
1.24447,
7.31149,
3.17007
],
[
5.56026,
3.71765,
5.51813
],
[
0.81759,
2.1112,
5.08466
],
[
3.89143,
1.43683,
5.09726
],
[
4.44,
6.1869,
7.46118
],
[
5.38007,
1.05405,
2.35225
],
[
3.61174,
7.05632,
6.32743
],
[
9.54851,
2.26344,
5.74096
],
[
0.46366,
7.77195,
1.83409
],
[
6.95695,
0.60534,
2.4193
],
[
8.28405,
6.27041,
8.87547
],
[
6.14258,
4.08957,
-0.17836
],
[
4.33276,
1.09288,
3.64285
],
[
5.21523,
4.28828,
3.87483
],
[
3.90369,
-0.21174,
5.53196
],
[
4.22901,
5.16628,
1.45027
],
[
0.58383,
3.30099,
3.99542
],
[
0.16694,
7.67238,
4.39879
],
[
-0.07621,
8.04786,
8.82437
],
[
7.36644,
1.77845,
-0.2995
],
[
2.9428,
3.55143,
3.36833
],
[
1.16036,
3.33597,
1.29736
],
[
1.22408,
5.65315,
2.91637
],
[
9.44014,
1.09771,
1.25241
],
[
2.64767,
8.08178,
0.42495
],
[
2.12234,
1.07145,
1.48598
],
[
7.39409,
8.98629,
-0.30813
],
[
4.08244,
5.29169,
8.84114
],
[
5.22548,
4.96212,
6.42201
],
[
9.45984,
9.23391,
6.35309
],
[
4.55542,
-0.05687,
1.37276
],
[
0.79579,
5.94187,
-0.30218
],
[
5.22355,
2.67862,
1.81253
],
[
8.78324,
4.18261,
-0.33169
],
[
4.78072,
2.28954,
6.11222
],
[
1.64864,
8.57415,
6.23923
],
[
0.54499,
0.41935,
4.6228
],
[
8.95107,
4.43931,
7.21821
],
[
2.33819,
-0.50952,
8.94009
],
[
2.4947,
2.14545,
5.36066
],
[
0.1462,
1.0117,
9.15352
],
[
7.24828,
3.62245,
5.18098
],
[
2.64663,
7.72542,
3.88089
],
[
5.60692,
7.09433,
8.10662
],
[
6.39976,
6.56837,
0.65648
],
[
7.46315,
2.38423,
7.49766
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3747"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1273888406179648511462332
|
12738884061796485114623329737776413368827434191385573202817165358165343687901948672599308301793242555384595410427231713488549183012425421176527183431900976
| 2025-04-16T17:10:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.54197
|
[
[
-1.043577,
-3.306553,
0.227284
],
[
1.764643,
0.97596,
2.974213
],
[
5.153771,
0.466176,
0.253888
],
[
2.379847,
2.896969,
-6.636115
],
[
-0.308565,
-1.602262,
1.832841
],
[
-0.755701,
3.78731,
2.036249
],
[
2.021,
2.983201,
-1.671508
],
[
0.487799,
0.909671,
4.993104
],
[
4.528083,
1.194579,
-3.732576
],
[
2.431395,
1.298624,
-5.444116
],
[
2.25903,
-2.484063,
2.613167
],
[
-0.171119,
2.497162,
-3.03379
],
[
-0.664071,
3.319158,
1.407309
],
[
3.496543,
0.482505,
7.37273
],
[
3.591811,
-0.37913,
-3.52101
],
[
0.521433,
-0.264896,
-1.34404
],
[
-1.915253,
1.295434,
-1.790468
],
[
-0.315521,
-3.162137,
1.865034
],
[
3.360806,
-1.765568,
0.570109
],
[
1.391898,
2.720758,
0.491382
],
[
-0.371022,
-0.484705,
-0.091455
],
[
-0.230496,
1.405472,
1.778201
],
[
-1.79964,
0.195011,
0.536206
],
[
-3.150575,
-0.645732,
2.791032
],
[
1.371415,
0.337475,
-0.440103
],
[
-0.278418,
0.417958,
0.617557
],
[
-0.008963,
-0.560817,
-2.940201
],
[
-1.850039,
-1.357341,
-2.13276
],
[
-0.604777,
-1.017258,
-0.38973
],
[
-2.461279,
-0.611531,
2.792596
],
[
0.667616,
-0.958673,
-0.630551
],
[
-1.420005,
-3.578042,
-2.378709
],
[
0.724644,
2.12979,
-0.857044
],
[
1.142789,
-2.166023,
1.147563
],
[
-2.110205,
0.326922,
0.591028
],
[
-1.094333,
-4.351745,
-3.053427
],
[
-0.760537,
0.302364,
0.806148
],
[
0.940857,
0.406048,
-1.093638
],
[
-0.843114,
3.869459,
-0.786672
],
[
-0.761258,
-1.189543,
-0.514816
],
[
-0.100353,
-1.134126,
-1.002319
],
[
0.957777,
1.241788,
-1.414515
],
[
-1.841798,
3.660557,
4.103135
],
[
4.164457,
0.933261,
-1.993315
],
[
-0.243749,
0.030599,
-1.265205
],
[
-2.383884,
-2.077948,
-0.932594
],
[
0.098774,
-2.237131,
-0.00449
],
[
-1.244003,
-2.141977,
2.321227
],
[
0.088634,
-0.673579,
0.430894
],
[
-5.240239,
1.509181,
1.428286
],
[
1.992264,
-0.672965,
1.340405
],
[
-0.377436,
-1.018715,
-1.087261
],
[
-1.740288,
0.735381,
0.458202
],
[
-1.974453,
0.088987,
-0.679055
],
[
-0.481908,
-0.613585,
-0.624993
],
[
0.98485,
0.01755,
1.867949
],
[
-0.750808,
0.387574,
3.413295
],
[
-4.376837,
-0.922472,
-4.324125
],
[
-1.139037,
-0.825542,
0.095641
],
[
-1.691134,
-0.613843,
2.658843
]
] |
[] | null | null | null | null | null | null | 8.174091
| 3.225407
| null |
CO_1845554280101980190554247
|
1845554280101980190554247903979410637685437868203748878976138436783607910645967616364419421494825282365047763018682537929967944297974455997826428113857162
|
9921761259892930487540962854931802699225647011144558524459643578492617716500216176787261395805284110791734197960253828794295206906035781308002513712063563
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.20942,
3.1219,
9.42989
],
[
1.18856,
7.45978,
0.20552
],
[
4.11008,
3.995,
2.83567
],
[
5.19579,
5.58911,
0.50123
],
[
0.31985,
9.16152,
8.0697
],
[
-0.21172,
8.80359,
5.50896
],
[
8.87148,
5.11247,
8.80128
],
[
1.02547,
3.8229,
2.93017
],
[
2.68549,
8.00944,
5.61892
],
[
8.18682,
3.20825,
6.77117
],
[
2.84859,
9.58005,
-0.00008
],
[
7.7392,
0.73354,
1.1206
],
[
0.57446,
1.41972,
1.11383
],
[
6.38766,
7.18765,
9.03978
],
[
0.75249,
7.01032,
3.42531
],
[
5.56026,
3.71765,
5.51813
],
[
0.61443,
1.88346,
5.49922
],
[
3.781,
1.2966,
5.41756
],
[
4.23682,
5.93236,
7.50494
],
[
5.02213,
1.05521,
2.45523
],
[
3.26089,
6.91066,
6.65866
],
[
9.45455,
2.22422,
6.20637
],
[
0.94165,
7.60123,
1.8529
],
[
6.71256,
0.9551,
2.27146
],
[
7.68622,
6.16968,
9.11683
],
[
6.29103,
4.51533,
-0.12696
],
[
4.61713,
0.98941,
4.0824
],
[
5.16986,
4.42201,
4.09903
],
[
3.70358,
-0.31039,
6.07728
],
[
4.50372,
5.20368,
1.78435
],
[
0.39839,
3.09355,
4.33163
],
[
9.70957,
7.65778,
4.04884
],
[
-0.08416,
7.91175,
9.18328
],
[
7.46499,
2.25921,
0.27808
],
[
2.64818,
3.68864,
3.21059
],
[
0.68945,
3.18158,
1.57969
],
[
0.66998,
5.41161,
3.04934
],
[
9.30915,
0.69519,
1.6155
],
[
2.81325,
7.74739,
0.1957
],
[
2.06597,
0.89369,
1.50041
],
[
7.24677,
9.26911,
-0.36213
],
[
3.78168,
5.14751,
8.9759
],
[
5.02516,
4.84906,
6.44259
],
[
8.89082,
8.7445,
6.65521
],
[
4.32604,
0.00742,
1.44621
],
[
0.50367,
5.50537,
9.51928
],
[
4.71907,
2.69298,
2.06978
],
[
9.05275,
4.35515,
-0.31497
],
[
4.66684,
2.4667,
6.05302
],
[
1.32831,
8.51694,
6.17837
],
[
9.78814,
0.35896,
4.7271
],
[
8.80943,
4.69991,
7.22924
],
[
2.15699,
9.19159,
8.3217
],
[
2.2485,
1.77029,
5.7958
],
[
0.0578,
0.82474,
9.40044
],
[
7.15878,
3.4064,
5.3857
],
[
2.33653,
7.40573,
3.95893
],
[
5.63089,
6.98041,
7.77015
],
[
5.99148,
7.08663,
0.47409
],
[
7.24654,
2.60335,
7.82799
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2703"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1273305760855622912130817
|
12733057608556229121308173860372140375698012171968070083537368296237082933442678669354647532348454729395401076750333747811456244659647041364086355703610819
| 2025-04-16T15:42:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.493236
|
[
[
-3.108095,
-0.255556,
2.715933
],
[
0.382189,
-0.293524,
0.090858
],
[
-1.057052,
-1.694641,
-2.995228
],
[
1.063916,
-2.40372,
1.852193
],
[
-2.16974,
-1.229776,
1.463739
],
[
-2.02607,
-0.587005,
3.123718
],
[
3.429281,
-4.098626,
3.252861
],
[
-2.790321,
0.616228,
4.350202
],
[
-1.055482,
3.08543,
-0.605552
],
[
3.144313,
-1.270414,
4.249093
],
[
-0.362668,
-1.720247,
-1.727536
],
[
-1.698845,
0.014229,
1.785155
],
[
-1.662524,
0.501793,
-1.627833
],
[
2.449765,
3.226435,
1.287851
],
[
0.968508,
3.312105,
2.0692
],
[
0.469977,
-2.700406,
-1.023234
],
[
4.694146,
1.715493,
-3.845404
],
[
0.415048,
-0.960701,
0.591794
],
[
-2.42811,
-1.959982,
-0.872849
],
[
1.60897,
-2.966767,
-1.355852
],
[
2.037942,
-2.819001,
1.62339
],
[
-2.325755,
2.77,
2.12664
],
[
1.628673,
3.5389,
-2.789747
],
[
0.924411,
0.660722,
-1.523916
],
[
-0.960236,
2.001195,
-0.179203
],
[
0.220348,
0.575195,
0.451727
],
[
-0.015968,
0.108622,
-2.735875
],
[
-1.344752,
0.559895,
0.653272
],
[
0.976887,
0.021027,
-0.784738
],
[
0.526701,
1.279338,
-1.393242
],
[
-1.084467,
-0.632276,
-0.500012
],
[
1.578184,
2.022748,
0.369878
],
[
-1.251919,
3.01982,
-1.372139
],
[
0.589642,
0.508661,
2.217036
],
[
3.916986,
0.212358,
-1.151449
],
[
0.400903,
-1.738716,
-0.949494
],
[
0.335451,
-7.557955,
1.017894
],
[
0.377408,
1.44272,
-0.759613
],
[
-0.589543,
1.013566,
2.486873
],
[
1.998001,
-0.06859,
-1.312051
],
[
0.76479,
-2.74186,
-0.872383
],
[
0.791562,
-0.041577,
-1.383721
],
[
-0.849357,
1.471175,
1.269621
],
[
-0.44642,
1.077615,
-1.192197
],
[
-0.894864,
2.171558,
1.262531
],
[
-1.509309,
0.383716,
-0.34637
],
[
-2.468489,
1.937909,
0.627269
],
[
1.555206,
3.097834,
-0.71564
],
[
2.095277,
4.98827,
0.162296
],
[
1.771752,
-2.204427,
-2.08992
],
[
0.240689,
-2.643354,
-1.730831
],
[
-1.100777,
-1.284466,
-1.970356
],
[
3.572979,
-2.288218,
1.358977
],
[
-3.488424,
0.607556,
0.266815
],
[
-1.440946,
-0.814427,
1.988343
],
[
-1.517177,
0.447774,
-2.065491
],
[
-2.082615,
-0.597876,
-0.040339
],
[
-1.302552,
-0.122382,
0.028262
],
[
-1.948202,
-0.701683,
0.437515
],
[
0.068742,
0.015278,
-3.27291
]
] |
[] | null | null | null | null | null | null | 7.633565
| 3.049914
| null |
CO_1624673413404094640112590
|
1624673413404094640112590788643785911425488779656784583859823268399705001007566969822968763095764917760116740272199367449438076651463409266624331234757633
|
590109509734696228326186506268710086053283074716993779173137000480814067174238447042907821602886661873074127121244937380354058095709968063845166714198846
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.21715,
3.11526,
8.8667
],
[
1.30909,
7.7647,
-0.12023
],
[
4.50856,
4.35808,
2.64063
],
[
5.32259,
5.86556,
-0.073
],
[
0.3196,
-0.11184,
8.49634
],
[
0.2443,
9.09639,
5.03239
],
[
8.91918,
5.50776,
8.34421
],
[
1.26658,
4.12656,
2.62389
],
[
2.96891,
8.14833,
5.21679
],
[
8.31066,
3.72138,
6.14535
],
[
2.69935,
0.46555,
0.44356
],
[
7.38999,
0.97875,
0.6599
],
[
0.20331,
1.71408,
1.09604
],
[
6.58773,
7.28897,
8.95897
],
[
1.06243,
7.14627,
2.97942
],
[
5.56026,
3.71765,
5.51813
],
[
0.73893,
2.25955,
5.41364
],
[
3.79246,
1.26575,
5.25583
],
[
4.75438,
6.39473,
7.19748
],
[
4.92004,
1.55714,
2.28788
],
[
3.59913,
7.28738,
6.36362
],
[
9.66453,
2.75158,
5.99069
],
[
0.80126,
7.58031,
1.4769
],
[
6.41457,
0.84471,
2.16465
],
[
8.07328,
6.58726,
9.058
],
[
5.75201,
4.00608,
9.16499
],
[
4.09956,
1.4021,
3.6892
],
[
5.24596,
4.37302,
4.03205
],
[
3.96016,
-0.30066,
5.64996
],
[
4.60689,
5.43333,
1.42423
],
[
0.97269,
3.423,
4.20721
],
[
-0.11809,
7.74768,
4.05745
],
[
0.0267,
8.24385,
8.96087
],
[
6.82376,
1.56911,
9.35474
],
[
2.82213,
4.14296,
2.8204
],
[
0.32315,
3.30875,
1.62453
],
[
0.67131,
5.72416,
2.61087
],
[
8.89075,
0.80742,
1.33624
],
[
2.74993,
8.52594,
-0.56396
],
[
1.48402,
0.84183,
1.62248
],
[
6.77764,
9.47393,
-0.67875
],
[
3.99774,
5.99385,
8.67643
],
[
5.1353,
4.91694,
6.46331
],
[
9.49914,
8.97705,
6.26313
],
[
4.21445,
0.63171,
0.98938
],
[
0.58972,
5.72885,
9.14406
],
[
5.35867,
3.04864,
1.89705
],
[
8.84297,
4.52302,
-0.56838
],
[
5.04484,
2.00636,
5.91865
],
[
1.64511,
9.01299,
5.86924
],
[
0.01478,
0.8661,
5.1137
],
[
8.86828,
5.19887,
6.78532
],
[
1.71432,
0.69001,
8.88773
],
[
2.44534,
1.95603,
5.74474
],
[
9.59146,
1.12779,
8.92196
],
[
7.18684,
3.64825,
5.09911
],
[
2.63988,
7.51352,
3.71259
],
[
6.20693,
7.09682,
7.38376
],
[
6.4026,
7.05037,
0.31723
],
[
7.47318,
2.93879,
7.35121
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2012"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276056354608172508869767
|
12760563546081725088697673087509361859350394435853062695072766019852597092445067054977746291816878201677205923519818335001113515104698126085315177847874170
| 2025-04-16T21:13:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.355013
|
[
[
1.367491,
-1.223313,
-1.889874
],
[
1.406837,
-0.527888,
0.260325
],
[
2.167566,
1.031127,
-0.233734
],
[
0.873747,
-0.120954,
-3.199173
],
[
-0.822805,
0.042939,
-1.54379
],
[
-3.18455,
1.213633,
-6.206965
],
[
0.655294,
3.171883,
5.008993
],
[
0.018266,
-3.427378,
5.031984
],
[
2.493555,
1.128719,
2.832296
],
[
0.733431,
-0.699155,
0.385528
],
[
0.960444,
0.850352,
-0.145127
],
[
-0.187895,
-2.89959,
0.275082
],
[
1.364356,
-2.042093,
1.19812
],
[
-0.251479,
4.09694,
0.413101
],
[
4.987134,
1.630754,
-4.223469
],
[
2.281782,
2.584597,
1.654027
],
[
-1.627466,
-0.020161,
0.381135
],
[
0.902067,
0.23461,
-0.926803
],
[
-0.590464,
1.486537,
-2.137896
],
[
1.84429,
-4.885536,
3.160852
],
[
-1.610486,
1.393079,
0.238677
],
[
-0.09255,
1.007454,
1.130545
],
[
-0.555323,
-0.823141,
3.576989
],
[
-0.921322,
-0.08288,
0.502821
],
[
2.015762,
0.746186,
-0.737236
],
[
-1.429955,
1.429515,
2.225211
],
[
0.174378,
1.953613,
-3.511855
],
[
-2.028237,
-1.857151,
-2.795232
],
[
-2.470013,
-3.225717,
2.572906
],
[
-1.548751,
-1.272897,
2.126382
],
[
0.390784,
0.92716,
-3.137741
],
[
-1.798363,
1.269164,
2.607724
],
[
-2.315899,
0.205246,
-1.408761
],
[
0.910293,
0.949528,
-0.642505
],
[
-1.123331,
1.516852,
-0.851854
],
[
-1.099237,
0.308203,
-1.612309
],
[
-1.372427,
3.408261,
0.049608
],
[
0.708976,
0.967382,
-1.796602
],
[
0.001564,
-1.661942,
0.285846
],
[
-0.543589,
0.524344,
-1.101302
],
[
0.385769,
-0.672197,
0.544705
],
[
-0.498905,
0.723945,
0.083048
],
[
-0.525446,
-1.881747,
0.354656
],
[
-2.096209,
0.183809,
2.95649
],
[
-1.284248,
0.868343,
-0.538063
],
[
-0.955599,
-1.962989,
-1.367875
],
[
-0.06946,
4.568797,
-0.412017
],
[
0.092815,
-2.442568,
-0.946468
],
[
-1.627575,
-1.347271,
0.757928
],
[
7.738926,
-2.325992,
-0.068338
],
[
1.439985,
-1.794262,
0.690839
],
[
0.638167,
-1.157097,
-4.38511
],
[
1.017832,
-0.927769,
1.827274
],
[
0.225567,
-0.491524,
0.508761
],
[
-1.757056,
1.453709,
0.705346
],
[
0.387488,
0.706019,
-2.080038
],
[
-1.713693,
-1.409923,
-1.343556
],
[
-1.506141,
-0.720153,
-0.929944
],
[
-0.327004,
0.575706,
1.895445
],
[
-0.27068,
-1.258152,
3.89597
]
] |
[] | null | null | null | null | null | null | 8.081206
| 2.94665
| null |
CO_5334426618163841831885831
|
5334426618163841831885831915965265341830840192951018655471023482442082394838972236422627758561440664361171064241514133388000433993485778089053895216371108
|
9337331118675093744730452011037063598761444248024068154680766359122098402453957401585100365594567129206088947093554346776345552549869664395087540038274460
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.30664,
3.23294,
-0.40414
],
[
0.86762,
7.55934,
0.87523
],
[
4.49291,
3.83273,
2.96651
],
[
5.15838,
5.15983,
0.13133
],
[
0.21177,
-0.41484,
9.23674
],
[
-0.08947,
8.87581,
5.98531
],
[
9.27582,
5.25862,
-0.58324
],
[
1.39739,
3.92677,
3.16528
],
[
2.74783,
8.11222,
5.79251
],
[
8.34096,
3.11278,
6.88845
],
[
2.53635,
-0.04132,
1.02123
],
[
7.43761,
0.69248,
1.3518
],
[
0.20471,
1.70488,
1.66843
],
[
7.03043,
7.38144,
-0.42626
],
[
0.50123,
6.90464,
3.93405
],
[
5.56026,
3.71765,
5.51813
],
[
0.66962,
1.83852,
5.51417
],
[
3.73974,
1.03968,
5.37572
],
[
4.64777,
5.98389,
7.59968
],
[
4.78232,
0.83663,
2.52181
],
[
3.6583,
6.90523,
6.57452
],
[
9.63543,
2.34615,
6.28423
],
[
0.25097,
7.60612,
2.3471
],
[
6.38558,
0.34369,
2.51762
],
[
8.34387,
6.55855,
-0.35614
],
[
5.58991,
3.45316,
9.06107
],
[
4.0959,
0.21526,
4.00073
],
[
5.50889,
4.59131,
4.12888
],
[
3.99906,
-0.2823,
6.23753
],
[
4.66241,
4.66547,
1.52859
],
[
0.617,
3.06868,
4.50672
],
[
9.52665,
7.41042,
4.61468
],
[
0.38589,
8.65161,
-0.19665
],
[
6.85606,
1.92484,
0.47632
],
[
2.9844,
3.53962,
3.46203
],
[
0.82934,
3.20185,
1.89521
],
[
1.03385,
5.34971,
3.6918
],
[
8.87722,
1.05699,
2.14466
],
[
2.414,
8.16513,
0.87978
],
[
1.57375,
0.76574,
2.14474
],
[
7.33445,
9.04044,
-0.09427
],
[
3.83992,
5.15517,
8.78455
],
[
5.27988,
5.0265,
6.48287
],
[
9.21591,
9.25444,
6.94179
],
[
4.16392,
0.18635,
1.20528
],
[
0.72353,
6.00824,
0.43063
],
[
5.03612,
2.32658,
2.72294
],
[
8.36905,
4.29107,
0.41426
],
[
4.83348,
2.31398,
5.45316
],
[
1.23459,
8.61593,
6.67865
],
[
-0.15747,
0.39192,
5.37782
],
[
8.92668,
4.3471,
7.86306
],
[
1.80552,
-0.04452,
9.34603
],
[
2.26959,
1.65344,
5.70598
],
[
0.0315,
1.44169,
0.07881
],
[
7.11514,
3.42408,
5.93085
],
[
2.07603,
7.68391,
4.41978
],
[
5.92683,
6.95612,
8.05807
],
[
6.0665,
6.43612,
0.43467
],
[
7.48193,
2.27141,
7.94435
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2753"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276242196161797903845151
|
12762421961617979038451511836063295461277174885065418682211152864836148722223130894595325238149810307509025188901623534444561946041356139883102586809889691
| 2025-04-16T15:09:29
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.188792
|
[
[
-0.044691,
-0.353074,
-1.02349
],
[
-0.456861,
0.266639,
-0.694513
],
[
-1.403031,
-5.257526,
2.781369
],
[
-1.636902,
-4.22118,
-1.64684
],
[
-3.567363,
-0.052619,
-1.555607
],
[
-0.809051,
-2.557573,
-0.800524
],
[
-2.260441,
-1.198525,
-2.147633
],
[
-0.662187,
1.225064,
1.574627
],
[
3.757734,
-0.81307,
1.676977
],
[
2.567058,
-1.482134,
2.505522
],
[
0.47862,
0.676885,
0.071465
],
[
2.962331,
2.740532,
2.109915
],
[
-0.535542,
-0.022983,
-0.033384
],
[
-1.683034,
-3.197309,
-0.158142
],
[
-1.538168,
6.197014,
0.766614
],
[
3.364733,
0.653486,
-1.024835
],
[
-1.637102,
-4.509161,
0.555427
],
[
-0.739045,
-2.317131,
-0.922737
],
[
1.916536,
1.101617,
-1.631228
],
[
-3.288643,
5.101871,
2.788485
],
[
-1.014762,
0.437341,
0.999751
],
[
-1.805714,
0.952426,
0.649092
],
[
0.56348,
-1.927499,
-1.652084
],
[
4.435805,
-1.469952,
0.320361
],
[
-0.800948,
4.453325,
0.974729
],
[
0.425484,
1.419284,
0.219001
],
[
-0.212685,
-0.649987,
-2.12143
],
[
-0.479989,
-1.039675,
2.213131
],
[
0.143314,
1.411837,
-0.905251
],
[
1.151652,
4.425435,
-4.456826
],
[
0.937393,
0.822856,
-0.814573
],
[
0.548,
0.596739,
1.667401
],
[
-0.643037,
-4.270578,
1.542293
],
[
-0.486741,
-0.351626,
-0.0833
],
[
0.30866,
-0.353266,
0.915946
],
[
-0.42885,
-2.010278,
-1.561172
],
[
-0.509337,
-5.641477,
-1.287938
],
[
-1.873463,
0.322566,
-1.092772
],
[
1.538807,
1.077285,
-0.467421
],
[
1.568165,
0.09283,
-2.13872
],
[
-0.194055,
-0.412235,
-0.720905
],
[
0.030065,
-0.307711,
-0.023078
],
[
0.299466,
-1.461116,
0.778975
],
[
0.954869,
-0.291407,
1.776991
],
[
-3.14827,
-2.707757,
-1.457633
],
[
2.761917,
2.121438,
2.215788
],
[
0.614682,
-1.384787,
0.930496
],
[
-0.552196,
-2.615331,
-0.233912
],
[
1.995822,
2.04259,
1.559932
],
[
-1.864499,
1.861038,
1.35731
],
[
0.947109,
3.080015,
-0.328915
],
[
-0.340305,
-0.709577,
-0.954111
],
[
1.387617,
1.037587,
1.565688
],
[
-1.310547,
1.65575,
0.633055
],
[
0.533653,
2.794513,
-1.911655
],
[
-2.975986,
0.335177,
-1.763337
],
[
0.495678,
0.553789,
-1.45916
],
[
-1.599726,
0.771913,
0.640015
],
[
2.693607,
2.260711,
-0.930861
],
[
1.133542,
1.097225,
2.240228
]
] |
[] | null | null | null | null | null | null | 6.679814
| 2.899725
| null |
CO_2465330626539725358647038
|
246533062653972535864703828779854026000500795282932794800493844856903856535006498630568496718398485124789033307263622559754910695253323566338171760305907
|
4055043203829891824914694396263260146746093832511268934095276132938601482829572105860411552959070473461524567058014666051531036331492346688883633780107724
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.35679,
3.41151,
-0.25068
],
[
0.9797,
7.32437,
1.01069
],
[
4.43421,
4.25274,
2.69857
],
[
5.27459,
5.91703,
0.55672
],
[
0.35158,
9.14652,
8.92088
],
[
0.45142,
8.74116,
6.01372
],
[
9.46549,
5.2702,
-0.46458
],
[
1.31717,
3.7749,
3.4497
],
[
3.04876,
7.82279,
5.56632
],
[
8.27046,
3.3402,
6.9259
],
[
2.58489,
9.44582,
0.80645
],
[
7.46069,
0.61771,
1.42224
],
[
0.30731,
1.35987,
2.13926
],
[
7.31793,
7.5672,
-0.31183
],
[
0.96302,
6.66315,
3.92673
],
[
5.56026,
3.71765,
5.51813
],
[
1.08304,
2.04026,
6.01417
],
[
3.92815,
1.09444,
5.48326
],
[
4.76085,
6.0197,
7.6222
],
[
4.81328,
1.21445,
2.40302
],
[
4.26001,
7.03135,
6.42498
],
[
-0.10069,
2.55831,
6.98099
],
[
0.45454,
7.51861,
2.57035
],
[
6.22454,
0.64748,
2.48482
],
[
8.33103,
6.30249,
-0.10281
],
[
6.02345,
4.36416,
0.07231
],
[
4.0065,
1.12347,
3.86594
],
[
5.501,
4.36342,
3.92515
],
[
3.8302,
9.24549,
5.36706
],
[
4.368,
5.52166,
1.89222
],
[
0.88764,
2.72489,
4.61801
],
[
-0.07662,
7.56507,
4.89343
],
[
0.36968,
8.4101,
-0.10894
],
[
7.29325,
1.95334,
0.48514
],
[
2.82833,
4.15802,
3.13072
],
[
0.60734,
3.02602,
2.24087
],
[
0.59483,
5.20123,
4.03386
],
[
8.90196,
0.80041,
2.45575
],
[
2.52163,
7.82145,
1.1469
],
[
1.58363,
0.3758,
2.5735
],
[
7.63102,
9.08601,
0.01542
],
[
4.02181,
5.73352,
9.06305
],
[
4.90051,
4.75673,
6.55431
],
[
-0.372,
9.12311,
7.39492
],
[
4.15355,
0.38638,
1.27866
],
[
0.89134,
5.78689,
0.28436
],
[
4.65519,
2.84185,
1.88169
],
[
8.74146,
4.1089,
0.35978
],
[
5.10434,
2.15056,
5.63863
],
[
1.80734,
7.88441,
6.53055
],
[
0.62978,
0.3055,
5.72807
],
[
8.98513,
4.52953,
7.83993
],
[
1.92947,
9.10042,
9.01966
],
[
2.67934,
1.70008,
6.2988
],
[
0.00123,
0.85478,
0.61747
],
[
7.39533,
3.74696,
5.69386
],
[
2.525,
6.8267,
4.40318
],
[
6.35194,
6.53523,
8.09113
],
[
6.12607,
7.15652,
0.92741
],
[
7.13186,
2.52074,
7.90916
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7273"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276950293282562811483804
|
12769502932825628114838045323538059855956884201515392209741407826732261145340392777065204984180397877075792815052926115645279028598141860011520224634273105
| 2025-04-16T21:17:32
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.090475
|
[
[
2.570505,
3.346801,
-1.973422
],
[
1.516409,
0.834447,
-2.056427
],
[
1.606243,
1.131907,
0.585375
],
[
3.530926,
-0.578681,
0.930981
],
[
-6.005007,
0.73956,
0.684048
],
[
1.72504,
0.327172,
3.18451
],
[
0.213977,
1.05693,
-1.223239
],
[
-6.696234,
0.677497,
2.538046
],
[
0.981914,
0.269709,
0.334096
],
[
-4.012528,
3.355141,
3.061993
],
[
4.257304,
0.835003,
-2.336859
],
[
0.740559,
0.773017,
-1.33472
],
[
-4.348556,
-1.647428,
-1.689411
],
[
-1.132494,
2.624482,
-0.624327
],
[
1.196547,
0.749533,
0.872005
],
[
0.300355,
3.578732,
0.008076
],
[
0.956854,
0.030823,
1.548734
],
[
-3.739665,
-1.905203,
-1.010654
],
[
-2.213532,
3.011588,
-0.486664
],
[
-8.243951,
1.147047,
0.156448
],
[
1.020502,
-0.58429,
1.250861
],
[
3.248678,
-3.034975,
-1.272356
],
[
0.365201,
-1.584729,
-0.406404
],
[
3.961141,
-0.595048,
1.67722
],
[
0.781078,
-0.216575,
1.268328
],
[
-1.467719,
1.832401,
-0.356594
],
[
2.840493,
1.815754,
-1.595843
],
[
-1.754145,
0.582082,
-0.045911
],
[
0.297116,
-0.75574,
0.272807
],
[
-2.387148,
-2.308435,
3.651533
],
[
1.966557,
2.604609,
-1.927312
],
[
0.559944,
-3.097692,
-2.375857
],
[
0.25919,
-0.270503,
0.96061
],
[
-0.232955,
-5.557752,
3.481144
],
[
3.863511,
0.712275,
0.523765
],
[
0.524281,
-0.862506,
-2.968083
],
[
1.177104,
1.685468,
1.168191
],
[
1.791148,
0.388025,
0.113195
],
[
-2.880674,
-3.759581,
-0.090175
],
[
-2.288234,
2.10279,
0.475156
],
[
-1.03701,
-3.502504,
-2.896737
],
[
-1.163858,
-0.341326,
-2.211287
],
[
0.097403,
-1.981183,
-0.706346
],
[
0.423496,
-0.406385,
1.18873
],
[
-0.571539,
1.346015,
0.218549
],
[
1.852018,
1.518457,
1.178083
],
[
-0.202357,
-2.309496,
-0.980242
],
[
-0.759158,
-0.340809,
1.12269
],
[
2.969937,
1.436182,
-0.600089
],
[
-0.800742,
-0.066254,
0.208302
],
[
-1.164691,
0.998514,
-1.675987
],
[
0.075977,
-2.478761,
0.898025
],
[
3.749144,
0.219793,
2.769188
],
[
1.41615,
0.334455,
0.292141
],
[
2.251985,
-0.739592,
0.22933
],
[
0.623835,
-1.941232,
0.900094
],
[
-2.326368,
-1.378085,
-1.826202
],
[
0.173652,
1.230466,
1.048609
],
[
-1.116435,
-0.857841,
1.587276
],
[
0.641833,
-0.164038,
-5.709378
]
] |
[] | null | null | null | null | null | null | 8.324838
| 3.169622
| null |
CO_3053988436219786346250582
|
3053988436219786346250582896434805690001580207516874550023884701785704772053740684626656732245951845547639912394455930602697984148380678363028618014445501
|
11076586646627527839472607871804251914831179888371943524220253645702079359382360836192498240284905602469464603523680595975589833517160836122781576063074565
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.62031,
3.97496,
-0.20891
],
[
1.16783,
7.87413,
0.61745
],
[
4.51361,
4.56223,
2.57833
],
[
5.45888,
6.31403,
0.21119
],
[
0.61849,
-0.11869,
8.88256
],
[
0.01766,
9.24033,
5.56631
],
[
9.1354,
5.30363,
8.86046
],
[
1.49726,
4.31432,
3.26469
],
[
2.9255,
8.3513,
5.55783
],
[
8.35549,
3.65707,
6.72707
],
[
2.8895,
0.22851,
0.80843
],
[
7.88877,
1.29166,
1.27468
],
[
0.82308,
1.94112,
1.60385
],
[
7.06971,
7.61327,
9.15374
],
[
0.71947,
7.33326,
3.52593
],
[
5.56026,
3.71765,
5.51813
],
[
0.54481,
2.27355,
5.45171
],
[
3.78663,
1.42583,
5.28514
],
[
4.9644,
6.31605,
7.31099
],
[
5.19955,
1.53762,
2.25408
],
[
3.77666,
7.2444,
6.38497
],
[
9.61927,
2.89616,
6.33541
],
[
0.53618,
8.2315,
2.12133
],
[
6.63828,
1.11226,
2.29281
],
[
8.28597,
6.6605,
9.05026
],
[
6.52234,
4.99048,
0.25386
],
[
4.09703,
1.13174,
3.70229
],
[
5.48267,
4.20399,
3.92592
],
[
3.90355,
-0.04378,
5.9521
],
[
4.81061,
5.98952,
1.6072
],
[
0.43256,
3.44355,
4.40823
],
[
9.58974,
7.98804,
4.25725
],
[
0.26015,
8.31528,
9.26766
],
[
7.4241,
2.58536,
0.31662
],
[
2.94527,
4.73872,
3.0449
],
[
1.08203,
3.41891,
2.07756
],
[
0.52306,
5.70318,
3.15568
],
[
9.29786,
1.52978,
2.00829
],
[
2.8595,
8.47511,
0.66829
],
[
2.06796,
0.92738,
1.97138
],
[
8.02834,
-0.07431,
0.47925
],
[
4.27747,
5.90956,
8.78265
],
[
5.16126,
5.08128,
6.38427
],
[
9.51845,
-0.18157,
7.22044
],
[
4.50947,
0.5844,
1.06944
],
[
0.95278,
6.35994,
-0.06982
],
[
4.86702,
3.1786,
1.85632
],
[
9.15206,
4.65221,
-0.06079
],
[
4.45939,
2.60685,
6.11949
],
[
1.53281,
8.88238,
6.20627
],
[
-0.04489,
0.7946,
5.27797
],
[
8.94008,
5.22135,
7.19017
],
[
2.14348,
0.13495,
9.02931
],
[
2.13463,
1.87174,
5.46481
],
[
0.26646,
1.71883,
-0.00202
],
[
7.20509,
3.85764,
5.54891
],
[
2.34443,
7.74345,
4.15847
],
[
6.321,
7.17586,
7.61789
],
[
6.34452,
7.70804,
0.27811
],
[
7.37553,
3.22374,
8.14511
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9781"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276740727261164669278065
|
12767407272611646692780650722540624902993434064820632674760702491109045780633344983499973468529582422855179446909425526723936380101667519208777764637369450
| 2025-04-16T16:08:23
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.90539
|
[
[
1.883863,
3.088609,
-4.548727
],
[
3.789577,
-1.244928,
1.490967
],
[
-0.825314,
2.191192,
-3.778101
],
[
2.280715,
-1.028499,
1.676775
],
[
-3.423608,
-3.384928,
-0.407713
],
[
1.203242,
1.23277,
0.378773
],
[
1.378033,
3.384698,
3.388755
],
[
2.049551,
2.112385,
2.512036
],
[
-5.119097,
-3.182852,
0.822131
],
[
1.962536,
0.103734,
0.48266
],
[
0.729588,
-3.272652,
-0.17592
],
[
-0.450928,
0.775734,
1.830197
],
[
-2.611043,
0.91062,
1.189026
],
[
0.423385,
-3.144367,
-0.444121
],
[
2.156069,
-1.521881,
-2.443707
],
[
0.179764,
0.579798,
-0.8898
],
[
0.943837,
1.94484,
-1.800814
],
[
-0.845189,
-0.50278,
1.394742
],
[
-2.213008,
5.234233,
-0.75866
],
[
1.752157,
-1.140449,
-0.867045
],
[
1.530267,
0.434102,
0.12851
],
[
0.168614,
-1.672222,
-1.2101
],
[
-0.062189,
-0.346709,
3.253053
],
[
-1.835286,
1.620759,
-0.497975
],
[
-0.234244,
0.462561,
-0.599379
],
[
-2.964566,
2.997576,
0.923097
],
[
-0.310392,
-1.115846,
0.556375
],
[
2.594268,
-2.031343,
0.881648
],
[
1.966422,
4.80116,
-0.697749
],
[
-0.85519,
-0.449462,
-1.097082
],
[
-1.727282,
0.73106,
1.201647
],
[
-2.632336,
0.771275,
0.340468
],
[
-2.170103,
5.818408,
-3.035368
],
[
0.291907,
-2.667559,
1.819031
],
[
-0.189113,
-1.002573,
-0.718265
],
[
-0.565473,
-1.747939,
-2.400616
],
[
1.232014,
-1.521517,
-0.202107
],
[
1.72054,
0.098708,
0.440179
],
[
-2.177917,
1.485564,
0.598182
],
[
2.491408,
-1.182613,
0.129969
],
[
-0.512151,
-2.589849,
-0.296715
],
[
-2.593897,
-1.215944,
1.728582
],
[
1.882783,
-5.626516,
-3.076414
],
[
-1.577299,
1.634685,
0.905415
],
[
-2.435685,
-0.717433,
-0.972938
],
[
-1.080202,
-1.146759,
-0.169695
],
[
-0.867984,
2.071259,
2.839663
],
[
-1.322248,
-2.500553,
0.310436
],
[
-0.55039,
-1.554447,
0.170758
],
[
1.655541,
-0.625678,
-0.080812
],
[
-0.249406,
-0.658205,
2.974401
],
[
-1.680434,
-2.836556,
-2.359185
],
[
5.500407,
1.78483,
0.70432
],
[
2.073546,
0.304695,
0.320694
],
[
0.309826,
-1.347271,
-1.688501
],
[
-2.682958,
0.928704,
-2.67863
],
[
1.565602,
2.018916,
0.960223
],
[
-0.912675,
1.260476,
-1.174084
],
[
0.359169,
1.891956,
1.262942
],
[
1.59339,
0.300233,
1.448953
]
] |
[] | null | null | null | null | null | null | 6.912068
| 3.067961
| null |
CO_7208270987362342720303057
|
7208270987362342720303057584643657426143133385707822181924487245886817904464518056136425293262213817544248700676117841345912907021188750508248133976588083
|
8850480840167709389235085996414726913348804235798609816763135036947521432246667045394719059496280208955401989989624456472926755792783173919307098741288851
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.25281,
3.01627,
9.40042
],
[
1.36019,
7.57791,
-0.00514
],
[
4.46081,
4.06026,
2.66183
],
[
5.41817,
5.64347,
-0.02749
],
[
0.44186,
-0.35706,
8.56731
],
[
0.28744,
8.71046,
4.98749
],
[
9.13631,
5.1563,
8.48494
],
[
1.1398,
3.82286,
2.69086
],
[
3.24212,
7.76945,
4.8483
],
[
8.38216,
3.23188,
6.57816
],
[
3.04709,
0.21327,
0.34619
],
[
7.80735,
0.84928,
0.88651
],
[
0.57096,
1.70628,
0.92251
],
[
6.91555,
7.41373,
8.96291
],
[
0.85131,
6.78781,
3.04751
],
[
5.56026,
3.71765,
5.51813
],
[
0.62733,
1.66466,
5.0982
],
[
3.81831,
1.04406,
4.86995
],
[
4.86052,
6.14819,
7.23928
],
[
5.24389,
1.315,
2.0683
],
[
3.70122,
6.8007,
6.1268
],
[
-0.23364,
2.57237,
6.27403
],
[
0.76323,
7.50137,
1.4871
],
[
6.80696,
0.53191,
2.19562
],
[
8.30898,
6.55273,
8.82082
],
[
5.82282,
3.65267,
9.28666
],
[
4.23451,
1.39807,
3.33279
],
[
4.75463,
4.54018,
4.19756
],
[
4.09656,
8.99135,
4.38172
],
[
5.01546,
5.35078,
1.60281
],
[
1.03862,
2.53757,
3.70527
],
[
-0.04411,
7.35624,
4.21927
],
[
0.24268,
7.92619,
8.91947
],
[
7.57095,
2.40106,
0.4612
],
[
2.7994,
4.15305,
2.67049
],
[
0.61034,
3.29519,
1.3175
],
[
0.27845,
5.24697,
2.95058
],
[
9.34042,
0.81562,
1.31351
],
[
3.00896,
8.25052,
-0.00058
],
[
1.95094,
1.03709,
1.28333
],
[
7.07443,
9.07932,
9.05367
],
[
4.22739,
5.73544,
8.62233
],
[
5.42763,
4.89268,
6.64301
],
[
-0.1475,
8.87919,
6.55422
],
[
4.63958,
0.59394,
0.73819
],
[
0.76566,
5.56075,
9.24394
],
[
5.23703,
2.85853,
1.60342
],
[
8.85171,
4.73427,
-0.33952
],
[
4.73286,
2.29979,
5.61976
],
[
1.85052,
8.56836,
5.32258
],
[
0.03124,
0.25089,
4.44002
],
[
9.15188,
4.7301,
6.98321
],
[
1.96265,
-0.21222,
8.72496
],
[
2.22623,
1.26614,
5.39243
],
[
-0.22661,
1.0189,
9.27112
],
[
7.22225,
3.36855,
5.51064
],
[
2.40494,
6.69296,
3.63537
],
[
6.13977,
7.10608,
7.56946
],
[
6.5608,
6.81674,
0.04221
],
[
7.46029,
2.5079,
7.74413
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3822"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276488204206024063152055
|
12764882042060240631520553611624063857545430883205706987864092074782314468773124145828736840031705172207236166827580003580725739913244960593706599721086748
| 2025-04-16T21:52:07
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.411205
|
[
[
0.754527,
-1.637207,
0.393803
],
[
3.652478,
0.107449,
0.472058
],
[
-0.666314,
1.96264,
-0.320322
],
[
-0.261502,
1.015105,
2.372769
],
[
-1.212432,
-0.955905,
0.384597
],
[
-3.283485,
1.634541,
1.640466
],
[
-0.199812,
1.884015,
-1.734761
],
[
-1.21569,
-2.014281,
-0.510753
],
[
2.960548,
2.086742,
0.916174
],
[
1.483901,
0.175072,
-1.18322
],
[
4.613907,
1.579725,
-2.125902
],
[
-0.059386,
3.633475,
0.044446
],
[
-5.830189,
3.508075,
-1.746856
],
[
2.636891,
0.395413,
0.674359
],
[
1.614349,
0.423793,
-2.651004
],
[
1.146756,
-3.065318,
0.996863
],
[
-2.081507,
0.92111,
0.461587
],
[
3.183941,
0.912151,
3.513325
],
[
-4.079147,
-1.298238,
-0.686218
],
[
0.199443,
-4.919343,
0.037666
],
[
0.955954,
-1.103639,
0.386653
],
[
-2.364212,
1.38305,
-0.337679
],
[
-1.484678,
0.748251,
-0.573483
],
[
-1.637323,
-0.113619,
-1.501627
],
[
1.678406,
1.762877,
-0.308573
],
[
-1.333097,
-1.887279,
-0.629101
],
[
1.539736,
0.001225,
-2.624734
],
[
-1.003477,
1.422291,
-2.108599
],
[
-1.622969,
-2.379994,
-1.045893
],
[
0.836064,
0.309862,
0.38229
],
[
-0.549729,
-1.715768,
0.223063
],
[
0.025523,
-0.179302,
-0.5789
],
[
-0.726806,
1.076099,
1.280183
],
[
-0.771745,
-1.949661,
2.849478
],
[
2.935637,
-0.589105,
-0.963893
],
[
0.94127,
0.501681,
1.989197
],
[
-0.96225,
0.800057,
0.315748
],
[
0.178362,
-0.310436,
-2.068415
],
[
0.618995,
-0.610308,
0.411482
],
[
2.899488,
-2.000941,
0.879884
],
[
-0.693819,
-0.518186,
-0.963761
],
[
-0.120978,
1.800041,
-0.659897
],
[
-0.778368,
0.322574,
-0.554896
],
[
0.897192,
0.6908,
-3.64272
],
[
-2.5381,
0.321755,
3.536408
],
[
-0.062666,
1.166136,
2.016235
],
[
-0.320202,
0.26314,
-0.420411
],
[
2.041776,
-2.395019,
2.484551
],
[
-1.121548,
2.66537,
-1.161642
],
[
0.849385,
-0.792434,
0.520973
],
[
-0.618842,
0.077406,
-1.109679
],
[
0.738642,
-1.399248,
-1.784086
],
[
0.460094,
-0.034588,
2.008473
],
[
3.454074,
-0.137759,
-0.154873
],
[
0.938712,
-2.184284,
1.224815
],
[
-0.520919,
-1.741179,
0.92639
],
[
-2.680175,
-0.634144,
1.577948
],
[
0.234648,
2.001162,
0.39995
],
[
-3.077866,
-1.369767,
0.270994
],
[
-0.568112,
0.361856,
-1.446679
]
] |
[] | null | null | null | null | null | null | 7.024899
| 2.667426
| null |
CO_6423486222152797472104073
|
6423486222152797472104073721322844315034959210859727424042256219411307784436762398360535764083256365304140457397090487045816544838728114704612100622895007
|
4375469410885307756797586817503079283479728798355995366679098319719880325977619855525305524736493385041239298150044171528332931089364874875766854421997079
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.91625,
3.43544,
-0.39656
],
[
0.13105,
7.64825,
0.61914
],
[
3.88673,
4.22499,
2.80049
],
[
4.69887,
5.53514,
0.0647
],
[
-0.25779,
-0.11662,
9.26503
],
[
0.14828,
8.78903,
5.99729
],
[
8.22628,
5.08471,
9.14012
],
[
0.86609,
4.08716,
3.4465
],
[
2.81559,
8.04502,
5.29944
],
[
8.05557,
3.19671,
6.95448
],
[
2.08643,
9.65351,
0.33763
],
[
7.24398,
0.79144,
1.58137
],
[
0.10119,
1.71025,
1.79403
],
[
6.35163,
7.81519,
-0.37424
],
[
0.52515,
7.09472,
3.79607
],
[
5.56026,
3.71765,
5.51813
],
[
0.50445,
2.0123,
5.82387
],
[
3.38136,
1.28064,
5.24513
],
[
4.70949,
6.17813,
7.25273
],
[
4.44035,
1.50317,
2.30782
],
[
3.72436,
6.93841,
6.08809
],
[
9.61821,
2.37002,
6.77541
],
[
0.14041,
7.54518,
2.2676
],
[
6.07823,
1.14327,
2.75739
],
[
7.18437,
6.30776,
9.11435
],
[
5.55685,
4.21296,
-0.12158
],
[
3.30265,
1.36358,
3.65285
],
[
4.96566,
4.10676,
4.09113
],
[
3.77,
-0.19256,
5.84805
],
[
3.7177,
5.26305,
1.44338
],
[
0.31845,
3.23588,
4.71529
],
[
9.59694,
7.55315,
4.64115
],
[
9.54011,
8.77637,
-0.64231
],
[
7.08893,
1.98974,
0.30041
],
[
2.42641,
4.33141,
3.58764
],
[
0.37171,
3.31182,
2.01852
],
[
0.28519,
5.52487,
3.67973
],
[
8.73316,
1.13875,
2.34217
],
[
1.77384,
8.10101,
0.44866
],
[
1.26737,
0.74033,
1.94331
],
[
6.97728,
9.08568,
0.48823
],
[
3.81979,
5.24578,
8.44804
],
[
5.5547,
4.95132,
6.62054
],
[
9.16031,
8.84631,
7.03107
],
[
3.95378,
0.46998,
0.87258
],
[
0.12631,
6.17631,
-0.15489
],
[
4.31659,
2.99145,
1.86853
],
[
7.73059,
4.72702,
0.12575
],
[
4.88333,
2.08005,
5.85601
],
[
1.6331,
8.41411,
6.34247
],
[
0.15804,
0.41342,
5.7134
],
[
8.28166,
4.67448,
7.61062
],
[
1.37085,
-0.14461,
9.21345
],
[
2.06068,
1.94192,
5.99892
],
[
9.65738,
1.78197,
-0.28712
],
[
7.26082,
3.59232,
5.50638
],
[
2.28587,
7.60014,
3.79677
],
[
5.29058,
7.3957,
8.07238
],
[
5.66167,
6.83514,
0.6637
],
[
7.19431,
2.40151,
8.09663
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6029"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276467487020825633999664
|
12764674870208256339996641778607974406565840856526797613316163225583089420208966031892660147718623149152843540695261740342786311753506332139160359400803247
| 2025-04-16T20:04:30
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.125961
|
[
[
-1.860145,
3.721584,
-1.672445
],
[
1.162037,
3.299916,
-3.208297
],
[
-2.711126,
-1.053993,
-2.568538
],
[
2.476897,
-0.909761,
-5.079468
],
[
1.236797,
0.987151,
-0.586801
],
[
1.389291,
-1.082185,
3.481869
],
[
0.149399,
1.932758,
-1.527865
],
[
-0.87827,
0.413716,
2.826308
],
[
-0.463869,
2.574648,
-2.028739
],
[
3.072813,
-4.435033,
5.61447
],
[
-3.126345,
0.095483,
-1.184058
],
[
1.521592,
1.533408,
-0.217731
],
[
1.078359,
0.719411,
-0.078673
],
[
0.580312,
-0.047322,
-2.690054
],
[
1.308762,
-2.643519,
2.788393
],
[
-0.607803,
-5.231541,
1.713035
],
[
-0.912341,
6.055247,
-2.375866
],
[
-5.413958,
-2.54493,
0.311165
],
[
1.902407,
3.165398,
-0.265479
],
[
-1.201791,
-4.182485,
2.101373
],
[
1.919707,
-2.120592,
3.047312
],
[
-0.737667,
-0.622454,
-0.030288
],
[
-1.222621,
0.626155,
0.248973
],
[
-0.136224,
-1.429505,
-0.451709
],
[
-0.795756,
1.051427,
3.334131
],
[
1.739297,
0.616318,
0.611369
],
[
3.080899,
0.976674,
-1.553329
],
[
-0.418251,
1.544132,
-1.27937
],
[
0.908479,
0.080579,
0.322669
],
[
-1.603207,
-0.099895,
1.994124
],
[
0.88113,
-0.254595,
0.372037
],
[
0.418858,
-0.929186,
-4.048172
],
[
-0.256727,
-0.349637,
0.692144
],
[
0.129048,
-2.501988,
2.207579
],
[
1.541114,
-0.458962,
-0.061549
],
[
1.394795,
-0.96019,
0.063163
],
[
-1.064262,
1.151309,
-0.16715
],
[
-1.856968,
0.162562,
1.639823
],
[
0.47172,
0.454297,
1.060869
],
[
0.152205,
-0.18547,
-0.59596
],
[
-0.305934,
-2.949778,
-0.387466
],
[
-2.05014,
-0.366516,
3.030827
],
[
0.809827,
1.512557,
-0.645377
],
[
-0.334285,
1.08122,
-0.0733
],
[
1.449948,
-0.15761,
0.386575
],
[
-2.214746,
-3.108189,
-1.390605
],
[
0.019074,
5.282633,
0.060029
],
[
0.880343,
0.214803,
0.532925
],
[
3.639567,
2.13704,
0.0856
],
[
0.821831,
0.163188,
-0.741279
],
[
-1.358527,
-2.328741,
-0.925303
],
[
1.27241,
1.472578,
2.734011
],
[
-2.723545,
-0.94365,
1.030315
],
[
1.257366,
-0.150985,
0.633305
],
[
2.170217,
-0.827247,
0.41442
],
[
-4.18437,
1.604435,
-3.216011
],
[
-1.876789,
-0.118886,
-0.580589
],
[
-2.570122,
-2.971428,
-0.482672
],
[
1.141941,
0.863043,
-0.553857
],
[
0.92564,
0.420921,
-2.665539
]
] |
[] | null | null | null | null | null | null | 7.786782
| 2.971684
| null |
CO_1266423843319863462537996
|
12664238433198634625379966449880548824334967118333881072085288023762265166761717374219598591730632426656663270359014449265560259161938158446114118463681732
|
5936768732560420991311382037135933748836095873089318328478138821584118663453691498195816609745583494177350178827014820490468513686187867856503197441234978
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.38137,
2.14953,
9.3976
],
[
0.43787,
7.00729,
1.10688
],
[
4.02684,
3.72463,
3.08361
],
[
4.66651,
4.97503,
0.35078
],
[
9.54633,
8.60943,
8.54452
],
[
-0.23451,
8.12259,
6.09417
],
[
8.33279,
4.38893,
9.1268
],
[
0.76811,
3.21027,
3.17249
],
[
2.60207,
7.54324,
5.83305
],
[
8.02102,
2.82312,
6.58635
],
[
2.17264,
9.28626,
0.54623
],
[
6.89193,
0.27176,
1.47826
],
[
9.68085,
1.13462,
1.13254
],
[
6.53649,
7.16663,
-0.38948
],
[
0.44947,
6.40028,
4.01101
],
[
5.56026,
3.71765,
5.51813
],
[
0.50798,
1.15633,
5.75552
],
[
3.63976,
0.76258,
5.45164
],
[
4.36587,
5.653,
7.45276
],
[
4.3295,
0.79459,
2.61256
],
[
3.57001,
6.32581,
6.12527
],
[
9.46146,
2.06677,
6.27394
],
[
0.07011,
7.08832,
2.6341
],
[
5.92613,
0.36833,
2.78383
],
[
7.37225,
5.68078,
8.69899
],
[
5.18785,
3.49627,
-0.31018
],
[
3.24247,
0.30942,
3.87831
],
[
4.98218,
4.33845,
4.22107
],
[
3.45313,
8.97464,
5.59765
],
[
4.14174,
4.70464,
1.78262
],
[
0.24084,
2.01881,
4.23359
],
[
9.40855,
6.67446,
5.01361
],
[
9.6298,
8.06574,
-0.2077
],
[
6.52035,
1.43424,
0.33869
],
[
2.38669,
3.46828,
3.17732
],
[
9.82787,
2.79044,
1.4733
],
[
0.44715,
4.73849,
3.80286
],
[
8.48094,
0.42914,
1.89621
],
[
1.97063,
7.63236,
0.79037
],
[
1.0991,
0.4537,
1.94782
],
[
6.78871,
8.67997,
0.18037
],
[
3.69281,
5.02926,
8.72987
],
[
5.09477,
4.25239,
6.9324
],
[
8.96289,
8.00981,
7.147
],
[
3.65655,
0.20217,
1.25965
],
[
0.16294,
5.63618,
0.3765
],
[
4.63062,
2.27919,
2.64258
],
[
7.82495,
3.85569,
0.03492
],
[
4.33189,
2.1586,
5.56577
],
[
1.27521,
7.77699,
6.73828
],
[
-0.13806,
-0.24415,
5.89977
],
[
8.50305,
4.02114,
7.47203
],
[
1.3225,
9.07153,
8.89119
],
[
2.05557,
1.25137,
5.98547
],
[
8.80873,
0.2883,
9.45152
],
[
7.13997,
3.16199,
5.38951
],
[
2.00202,
6.96151,
4.38737
],
[
5.42706,
7.01958,
8.05777
],
[
5.69284,
6.22069,
0.68385
],
[
6.90115,
1.94828,
7.87999
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8882"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276834368993000749109637
|
12768343689930007491096372237598056164750103978228670612019456056232631901948243869293872694511125996134593423361121587942469711117991153280619522088697803
| 2025-04-16T17:17:43
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.604383
|
[
[
-0.130298,
-0.183475,
3.866433
],
[
0.913754,
-2.509413,
2.087467
],
[
2.965902,
2.246986,
-3.753053
],
[
1.554784,
0.183293,
1.670465
],
[
-2.017367,
-2.84439,
0.356637
],
[
-1.540047,
-1.406963,
1.038078
],
[
-1.140059,
2.215845,
2.156104
],
[
-0.542722,
-3.503161,
-2.638911
],
[
3.456833,
-1.825959,
1.775511
],
[
2.047702,
-0.134478,
-1.34474
],
[
2.185129,
-1.779772,
-0.768661
],
[
1.008532,
-0.076342,
-4.127985
],
[
0.045423,
3.973638,
1.574283
],
[
-2.875732,
-1.113086,
-0.785972
],
[
3.215076,
0.866275,
-1.675181
],
[
-0.729443,
0.691204,
-2.811291
],
[
0.752814,
6.199848,
-0.158344
],
[
-2.945996,
1.215667,
-0.013498
],
[
-0.793746,
7.881629,
1.746055
],
[
-1.905731,
-0.503573,
-0.622528
],
[
0.538668,
1.725787,
-0.277558
],
[
-0.372667,
-0.752529,
-1.183523
],
[
-0.087291,
0.843694,
0.545393
],
[
-0.550996,
-0.337389,
0.733102
],
[
3.076097,
-1.237042,
-0.381864
],
[
0.538643,
0.977398,
-1.35763
],
[
0.702194,
-0.035497,
-0.0899
],
[
0.550955,
0.231026,
3.323192
],
[
-0.424748,
-4.532726,
2.376178
],
[
-0.27134,
-2.490252,
0.11171
],
[
-0.018565,
-1.08965,
2.331106
],
[
-2.603806,
-0.271948,
0.963673
],
[
0.590535,
1.247483,
-1.389188
],
[
-0.496729,
-0.764552,
0.054373
],
[
-1.917397,
0.266299,
1.604886
],
[
1.395339,
-2.172623,
0.909262
],
[
-0.122521,
0.256564,
1.236977
],
[
-0.726813,
-0.772525,
1.526783
],
[
-0.101603,
3.044213,
-0.092231
],
[
-1.967181,
-1.077852,
-1.650401
],
[
0.666654,
1.71946,
2.179079
],
[
0.767447,
-1.292445,
0.576687
],
[
1.519191,
-5.411776,
-3.69295
],
[
-0.499983,
0.6527,
-0.879103
],
[
-0.934303,
0.09708,
0.143976
],
[
-1.309653,
-0.650433,
-1.744616
],
[
-0.557981,
2.144854,
0.409149
],
[
-1.956167,
-1.095199,
-0.44997
],
[
0.72293,
0.770158,
0.943805
],
[
2.183664,
-0.01056,
-0.517536
],
[
0.130316,
0.860206,
-0.416751
],
[
1.036515,
-0.360766,
-0.800529
],
[
-0.085172,
0.325536,
2.29918
],
[
-1.386036,
0.509208,
-1.246753
],
[
1.039419,
0.958571,
-0.919029
],
[
0.307151,
-2.109133,
0.854509
],
[
-1.257336,
-0.952784,
-3.728358
],
[
-1.054801,
0.235744,
-0.836577
],
[
-1.136687,
-0.22472,
1.893424
],
[
0.54593,
1.201046,
-0.918757
]
] |
[] | null | null | null | null | null | null | 8.111647
| 2.737504
| null |
CO_8553472743364088666698294
|
8553472743364088666698294928814091509963178972647250721228433593234257081487505433731730772517634331751863815715274161235262194564635586558932530540969938
|
2143678450731154374690898861696096093209195908604765380346112453889654179970850296198915716076120876012393197054784147343556610074604940294938840666720528
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.32834,
3.01595,
8.82746
],
[
1.22173,
7.85174,
0.21707
],
[
4.47143,
3.95496,
2.4463
],
[
5.49178,
5.59486,
-0.1129
],
[
0.912,
-0.22894,
8.47154
],
[
0.07524,
8.90904,
5.41654
],
[
9.30619,
5.21801,
8.22822
],
[
1.3866,
4.02663,
2.57042
],
[
2.85324,
8.23137,
5.47469
],
[
8.36315,
3.27764,
6.2016
],
[
3.2014,
0.07064,
0.59776
],
[
8.04104,
0.85548,
0.77446
],
[
0.87578,
1.74543,
0.85152
],
[
7.00006,
7.23733,
8.64676
],
[
0.78288,
7.00287,
3.36886
],
[
5.56026,
3.71765,
5.51813
],
[
0.90961,
1.5762,
4.86113
],
[
4.20236,
1.03458,
4.92266
],
[
4.49715,
5.94788,
7.28127
],
[
5.55882,
1.09495,
2.09287
],
[
3.34703,
6.78773,
6.37389
],
[
-0.2443,
2.49173,
5.99522
],
[
0.66017,
7.58158,
1.81562
],
[
7.16103,
0.8024,
2.11777
],
[
8.32024,
6.58688,
8.10511
],
[
5.81687,
3.54312,
9.38674
],
[
4.63016,
0.74854,
3.40621
],
[
4.8478,
4.11541,
3.96322
],
[
3.98717,
9.40474,
5.0429
],
[
5.01804,
5.47222,
1.48584
],
[
1.00664,
2.68954,
3.50747
],
[
-0.1294,
7.54323,
4.55374
],
[
0.23042,
8.44478,
9.22443
],
[
7.9172,
2.2861,
-0.05439
],
[
2.9558,
3.99197,
1.9888
],
[
0.61359,
3.47887,
1.1634
],
[
0.81902,
5.41696,
3.0723
],
[
9.6447,
0.84359,
1.09546
],
[
2.83454,
8.14613,
0.40503
],
[
2.44384,
1.2879,
1.46595
],
[
7.12323,
8.79659,
9.04115
],
[
3.91966,
5.69425,
8.79681
],
[
4.94355,
4.60534,
6.75874
],
[
9.45716,
9.09057,
6.54215
],
[
4.85189,
0.22256,
0.88002
],
[
0.66327,
5.80956,
9.45924
],
[
5.29035,
2.64071,
1.81211
],
[
8.61147,
4.08204,
9.16314
],
[
5.14601,
2.13308,
5.58962
],
[
1.52571,
8.92642,
6.21749
],
[
0.1488,
0.16622,
4.70753
],
[
9.12052,
4.6181,
6.75568
],
[
2.55073,
-0.29876,
8.8072
],
[
2.54657,
1.47476,
5.33046
],
[
0.29497,
1.10463,
9.16159
],
[
7.15555,
4.08231,
5.262
],
[
2.2226,
7.48208,
4.25902
],
[
5.85262,
6.95507,
7.45422
],
[
6.82289,
6.62821,
-0.25242
],
[
7.47228,
2.38894,
7.3148
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1319"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7280844924746595742601181
|
7280844924746595742601181823054519392358398830101357862515515588677167236490288829979997606273014881108495229170907776781774499826028806459321127951462395
| 2025-04-16T18:25:21
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.089968
|
[
[
-0.86589,
2.78713,
0.19774
],
[
3.460514,
-4.301822,
0.097252
],
[
-2.842503,
1.745927,
-0.425021
],
[
0.01959,
-1.109985,
-0.134548
],
[
3.441452,
-2.363606,
2.239151
],
[
3.235865,
0.264356,
-4.565647
],
[
0.474251,
-2.241821,
1.507817
],
[
3.98005,
-0.627366,
1.034224
],
[
-4.095042,
-4.625324,
-0.474735
],
[
3.633339,
-1.272045,
1.673394
],
[
2.48012,
-1.231811,
0.298275
],
[
-4.175735,
-2.245328,
-3.05529
],
[
-0.28759,
0.43868,
0.782444
],
[
0.595193,
-1.159136,
-5.485998
],
[
-2.253629,
0.205591,
1.599097
],
[
1.496814,
3.361231,
0.293729
],
[
-4.881259,
2.323474,
0.103536
],
[
-1.684498,
5.159252,
-3.174409
],
[
-0.03545,
-0.911435,
1.273948
],
[
1.972638,
1.584809,
1.814845
],
[
-0.48602,
1.446576,
-1.470407
],
[
-0.476946,
0.430968,
-0.8541
],
[
-0.41058,
0.228443,
1.556875
],
[
0.496528,
-1.812055,
-0.234136
],
[
-0.906071,
1.523162,
-0.15736
],
[
-0.280142,
0.975713,
0.811671
],
[
-1.443246,
-0.572434,
4.01699
],
[
0.552341,
-1.018186,
2.071877
],
[
1.832689,
0.006827,
1.207949
],
[
0.213944,
1.160556,
-1.712382
],
[
-0.648311,
-0.031486,
1.476847
],
[
0.608716,
-0.285723,
-0.207092
],
[
-3.706649,
3.794758,
-4.650161
],
[
0.582762,
-0.568557,
0.696551
],
[
-2.050436,
-1.551422,
-0.403413
],
[
-0.583879,
0.547901,
-0.574527
],
[
0.216699,
1.733658,
0.859145
],
[
7.300548,
1.514552,
-0.032408
],
[
-0.412321,
0.146801,
-0.728357
],
[
-1.856994,
1.230103,
1.025377
],
[
0.195055,
3.703012,
1.853643
],
[
0.01656,
0.811389,
-0.991693
],
[
-0.332851,
-2.727236,
-0.965574
],
[
0.87053,
-1.440753,
-1.106881
],
[
-3.204129,
-3.025544,
-3.301519
],
[
-0.741622,
0.625782,
0.020202
],
[
-0.24983,
-1.074719,
-0.928762
],
[
1.242411,
2.154518,
-0.949046
],
[
-0.251295,
-2.185506,
-0.634993
],
[
-1.368338,
-0.377323,
-1.504126
],
[
1.981593,
-0.445678,
1.097121
],
[
-0.621412,
-0.4464,
-1.702633
],
[
-2.00241,
0.611079,
1.239309
],
[
4.527964,
-1.694284,
0.088561
],
[
-0.365337,
2.181711,
2.667895
],
[
-1.399176,
1.566068,
-0.566819
],
[
-0.372806,
0.081445,
3.133971
],
[
3.169748,
1.069728,
3.593318
],
[
-2.241747,
-3.070756,
1.415177
],
[
-1.074333,
-1.010642,
-0.725357
]
] |
[] | null | null | null | null | null | null | 7.456066
| 3.033824
| null |
CO_7882336076889936639199497
|
7882336076889936639199497974566006909139486250114163328139701221040336153061028507917512573934153480983619591630814779449353951768444974482114503227815336
|
4637700765566135975253927411216389973860961144496424380486503620966449303332627399776894183503555072703255534587557157362303120165843805342698256634389511
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.09258,
2.86458,
9.24385
],
[
0.95702,
7.79264,
0.7295
],
[
4.56742,
4.33641,
2.68726
],
[
5.44776,
5.9056,
0.21526
],
[
-0.08265,
-0.44411,
9.08293
],
[
-0.01592,
8.82383,
5.84841
],
[
8.85537,
5.13462,
8.95037
],
[
1.21457,
3.94371,
2.87605
],
[
3.0944,
8.28103,
5.43201
],
[
8.33359,
3.36592,
6.50032
],
[
2.62451,
0.13708,
0.64554
],
[
7.43024,
1.0606,
1.06885
],
[
0.23827,
1.85837,
1.20237
],
[
6.9435,
7.97947,
-0.59166
],
[
1.09722,
6.90911,
3.56601
],
[
5.56026,
3.71765,
5.51813
],
[
0.71305,
1.72688,
5.20563
],
[
3.78374,
1.24678,
5.35171
],
[
4.59904,
6.2354,
7.32621
],
[
4.80205,
1.55949,
2.16447
],
[
3.46243,
6.92533,
6.36974
],
[
-0.2499,
2.69302,
6.29992
],
[
0.46745,
7.49729,
2.19289
],
[
6.37442,
1.16671,
2.29797
],
[
7.71543,
6.2375,
9.16206
],
[
5.86205,
4.00137,
9.40331
],
[
4.13491,
1.49923,
3.60551
],
[
5.35718,
4.44419,
4.05111
],
[
4.0452,
-0.30995,
5.38985
],
[
5.00633,
5.5839,
1.76572
],
[
0.90863,
2.52738,
3.71517
],
[
-0.00468,
7.48639,
4.85901
],
[
0.16034,
8.91631,
0.09348
],
[
6.86171,
2.04186,
-0.12666
],
[
2.94264,
4.50781,
3.0039
],
[
0.86867,
3.35336,
1.41522
],
[
0.54939,
5.28855,
3.40477
],
[
8.72853,
1.48114,
1.72778
],
[
2.53426,
8.36562,
0.76268
],
[
1.63346,
1.01667,
1.52199
],
[
7.59234,
9.38018,
-0.44746
],
[
4.04849,
5.59247,
8.83226
],
[
5.51599,
5.16325,
6.5029
],
[
9.05781,
8.96915,
6.81704
],
[
4.1359,
0.84856,
0.97814
],
[
0.71932,
6.32661,
-0.09421
],
[
4.95937,
3.12167,
1.78037
],
[
8.70242,
4.24691,
0.03509
],
[
4.52376,
2.60248,
6.07465
],
[
1.74368,
8.91644,
6.16239
],
[
9.72364,
0.27437,
4.8893
],
[
8.95335,
4.7085,
7.38539
],
[
1.71304,
-0.4935,
8.99108
],
[
2.16245,
1.73689,
5.78485
],
[
9.4968,
0.93491,
9.106
],
[
7.13475,
3.11476,
5.44873
],
[
2.60886,
7.55281,
3.74084
],
[
5.51789,
7.48711,
7.66918
],
[
6.03536,
7.54853,
0.57253
],
[
7.73142,
2.58961,
7.79775
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7503"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7282662875849968512101180
|
7282662875849968512101180244008012488437338368937912502999345711005285224489737577998672031420822555120059535830090700103398795306388730902883184821747349
| 2025-04-16T18:27:12
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.099814
|
[
[
-2.40453,
1.74226,
-2.911596
],
[
0.717813,
-0.756942,
-1.809185
],
[
2.905093,
1.546602,
-2.711725
],
[
-0.583986,
-1.792814,
-2.406368
],
[
2.952041,
-5.102514,
-0.251092
],
[
5.409489,
3.350125,
2.090203
],
[
2.844729,
-2.70235,
-2.758555
],
[
2.289288,
0.007134,
-1.727514
],
[
-0.275344,
0.830105,
-1.238348
],
[
-1.600924,
2.063762,
1.784245
],
[
-2.475341,
-1.269767,
0.945272
],
[
-4.422915,
-0.286935,
-1.424725
],
[
2.551933,
0.187043,
-1.71834
],
[
-0.259128,
-2.109114,
-2.438246
],
[
3.106985,
-4.1836,
2.791016
],
[
-0.058515,
2.678461,
-2.936999
],
[
1.142347,
-1.728746,
6.015457
],
[
5.944761,
-1.421073,
-2.55954
],
[
-2.235891,
-1.778017,
-2.588515
],
[
-3.993012,
3.843621,
2.520117
],
[
-0.225478,
-0.333683,
0.425798
],
[
1.883854,
-1.661869,
-0.333755
],
[
-0.805358,
1.060297,
-3.395931
],
[
5.092191,
-0.970736,
-1.362072
],
[
-4.65465,
3.256347,
1.186224
],
[
-0.149446,
2.218128,
1.192932
],
[
0.858185,
0.271677,
-0.628247
],
[
3.176935,
-0.368242,
2.803625
],
[
-0.16567,
0.793539,
-0.004294
],
[
-0.234243,
-0.262359,
0.136923
],
[
-0.663744,
2.777035,
-3.806917
],
[
-3.50994,
-1.938514,
-1.845382
],
[
-2.594652,
2.531386,
-1.414691
],
[
0.561254,
-3.248731,
2.49068
],
[
-5.736463,
-0.002779,
-0.013261
],
[
-0.870517,
0.705341,
0.875561
],
[
0.565114,
5.100142,
-0.411633
],
[
-0.512267,
-0.063671,
1.933181
],
[
1.199658,
0.877659,
0.745612
],
[
0.985058,
-0.976358,
-1.616352
],
[
-0.700346,
-0.7849,
1.49054
],
[
0.020674,
-1.096595,
2.239157
],
[
0.686177,
-0.510078,
-0.919226
],
[
-0.858483,
0.348472,
-0.159369
],
[
1.001052,
-0.077438,
0.006555
],
[
-0.90934,
-0.01846,
1.059216
],
[
-0.280882,
-2.099991,
1.251541
],
[
0.838938,
1.3149,
0.690615
],
[
-3.470006,
-3.39567,
0.624716
],
[
-2.78255,
1.701274,
1.197052
],
[
-0.845773,
-4.843291,
0.681932
],
[
-0.589173,
-1.082664,
0.973507
],
[
-1.299012,
0.969077,
-0.628736
],
[
-2.759833,
0.184635,
0.95988
],
[
-0.648218,
2.155266,
3.660615
],
[
-0.76508,
0.936607,
0.685776
],
[
-1.172146,
-1.639166,
-0.813641
],
[
5.714775,
4.473277,
2.485187
],
[
1.503491,
0.470569,
0.503194
],
[
1.550475,
0.125473,
0.37855
]
] |
[] | null | null | null | null | null | null | 7.67105
| 3.316062
| null |
CO_1258643122915240717796884
|
12586431229152407177968847911968644994268156397759149870040243859480661549751871363432589321298408242024566934553429920823392496861684723876776368983236848
|
2632624394090781896731358221526041991353023592684722454247861025587144295314840837981169437628577409700216820294319676235284183350389795129834580716818558
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.93188,
3.19826,
9.23923
],
[
0.81812,
7.89787,
0.43645
],
[
4.03553,
4.04207,
2.69892
],
[
4.9421,
5.8312,
0.217
],
[
0.16725,
0.05738,
8.83029
],
[
-0.21304,
9.1277,
5.42372
],
[
8.64962,
5.43232,
8.76884
],
[
1.03799,
4.20678,
3.28379
],
[
2.8212,
8.1698,
5.42857
],
[
8.18311,
3.45347,
6.49653
],
[
2.71328,
0.16998,
0.56908
],
[
7.56397,
1.18093,
1.11365
],
[
0.37956,
2.03298,
1.18658
],
[
6.68401,
8.10839,
-0.60881
],
[
0.73872,
7.44093,
3.34946
],
[
5.56026,
3.71765,
5.51813
],
[
0.47717,
2.28536,
5.26569
],
[
3.47819,
1.35562,
5.31622
],
[
4.37278,
6.10933,
7.36857
],
[
4.77782,
1.19274,
2.18032
],
[
3.58263,
6.91793,
6.10128
],
[
9.54543,
2.6978,
6.25077
],
[
0.24749,
7.91293,
1.97554
],
[
6.32892,
1.16867,
2.37071
],
[
7.84481,
6.72097,
9.0555
],
[
5.87897,
4.51874,
-0.45516
],
[
3.85396,
1.02678,
3.63048
],
[
4.95072,
4.28686,
3.96304
],
[
3.70856,
-0.15631,
5.97015
],
[
4.21481,
5.36602,
1.58938
],
[
0.23058,
3.55674,
4.51416
],
[
9.7232,
7.86849,
4.10191
],
[
-0.06125,
8.50218,
9.3494
],
[
7.18892,
2.48161,
0.19004
],
[
2.71322,
4.13802,
3.51623
],
[
0.7528,
3.46508,
1.80396
],
[
0.42915,
5.64482,
3.35071
],
[
9.12448,
1.13899,
1.34182
],
[
2.37975,
8.30908,
0.38608
],
[
1.69266,
1.1381,
1.61914
],
[
7.17863,
9.67584,
-0.50088
],
[
3.58321,
5.58925,
8.68246
],
[
5.11114,
4.84904,
6.64483
],
[
9.35334,
-0.38021,
7.07843
],
[
4.25312,
0.32623,
0.93559
],
[
0.21287,
5.93228,
9.51897
],
[
4.45188,
2.84781,
1.66318
],
[
8.62574,
4.59997,
-0.3416
],
[
4.90038,
2.3178,
5.70742
],
[
1.38801,
8.49508,
6.02176
],
[
-0.09161,
0.86489,
4.95585
],
[
8.60962,
5.01678,
7.10867
],
[
1.92596,
-0.03423,
8.94953
],
[
2.16524,
2.20012,
5.40876
],
[
-0.23188,
1.47737,
9.32027
],
[
7.20731,
3.47492,
5.17154
],
[
2.29414,
7.97904,
3.8123
],
[
5.207,
7.24112,
7.96357
],
[
5.72916,
7.26641,
0.47097
],
[
7.00849,
2.85394,
7.59749
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5532"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7285001762162867192012982
|
7285001762162867192012982424519525965011573406317536445120385829461314345009288425261773845720556173888147209765391683760722787321878904674339115957105179
| 2025-04-16T18:15:45
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.864564
|
[
[
2.133522,
-0.559358,
2.510158
],
[
1.964916,
-1.054177,
-3.977479
],
[
3.287383,
1.337816,
0.921378
],
[
-0.383261,
1.200883,
1.859728
],
[
1.008596,
2.778272,
2.146814
],
[
-0.635481,
2.365053,
0.796531
],
[
-0.854954,
-3.002057,
1.295182
],
[
2.362864,
2.225078,
5.656908
],
[
3.783484,
2.099076,
-3.805243
],
[
1.894874,
1.499422,
1.30031
],
[
-3.305655,
-1.10736,
-1.140109
],
[
-4.091455,
1.739108,
0.965354
],
[
3.403197,
-0.30159,
-1.215577
],
[
1.106261,
-3.57164,
-1.139135
],
[
-2.603332,
-2.398614,
-2.445922
],
[
-1.191493,
-0.735778,
-3.510124
],
[
2.125272,
5.006503,
-2.772925
],
[
1.085703,
-2.767919,
3.027393
],
[
-1.855926,
5.511992,
2.343401
],
[
-0.394427,
1.97022,
-1.208343
],
[
3.027066,
-1.907063,
2.927308
],
[
-1.959546,
0.845352,
0.538475
],
[
-1.023843,
0.255004,
5.629528
],
[
-0.743327,
0.884074,
-0.546369
],
[
0.810961,
0.658158,
0.148924
],
[
-1.714737,
2.172436,
0.334926
],
[
0.446777,
3.463582,
-1.064661
],
[
-1.674268,
-1.075837,
1.914361
],
[
-1.535924,
-0.799369,
1.85139
],
[
1.250581,
-1.33238,
-1.678373
],
[
0.313568,
-0.635297,
0.222091
],
[
0.42804,
-0.030939,
0.292253
],
[
-0.679398,
0.014832,
-1.149142
],
[
2.303849,
-1.747554,
-1.311501
],
[
-2.149979,
-2.514056,
-0.465367
],
[
0.089745,
-0.061922,
-2.397792
],
[
0.001078,
-0.767742,
0.832918
],
[
-1.523053,
-1.252879,
3.03272
],
[
-0.958956,
0.077876,
-1.182782
],
[
0.061542,
-0.417943,
-1.339942
],
[
0.56452,
3.020194,
0.323078
],
[
1.141186,
0.059361,
-1.591647
],
[
2.395253,
-6.429008,
-3.614596
],
[
1.225593,
-1.692507,
-1.006528
],
[
3.306779,
0.595687,
0.42297
],
[
-0.401762,
0.394779,
-0.000917
],
[
-0.642312,
-2.579553,
1.447917
],
[
-0.307541,
0.596317,
-1.371185
],
[
0.997622,
1.45644,
-2.245229
],
[
-4.332395,
2.155543,
2.856506
],
[
-1.08031,
-3.099765,
0.758605
],
[
0.10867,
-0.130097,
-0.010716
],
[
-2.395344,
0.166168,
0.450032
],
[
0.763449,
0.523858,
-1.34557
],
[
1.390276,
-0.462791,
-2.067521
],
[
-0.640004,
0.843671,
0.628909
],
[
0.736105,
0.074355,
-0.358444
],
[
-4.272462,
-0.873149,
-2.288086
],
[
-1.663066,
-2.290444,
1.526713
],
[
-0.496903,
-0.376788,
-0.703925
]
] |
[] | null | null | null | null | null | null | 7.754656
| 3.048778
| null |
CO_3902247474752621625764097
|
3902247474752621625764097388984692933733771813784423334122007023471367529627237058208386232413755514716306463350609471493257473187547718027445942525450839
|
983050926454963906075961854344855805556710355002658812492088886033012059912695869729577463485539254426870965371317945896270926645942340861527711991744009
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.2759,
3.06311,
9.10874
],
[
1.5614,
7.59379,
0.17974
],
[
4.42121,
4.24546,
2.4427
],
[
5.60548,
5.78435,
-0.04869
],
[
0.67525,
9.1095,
7.87374
],
[
0.19743,
8.57052,
4.93352
],
[
9.27935,
5.23004,
8.3459
],
[
1.18676,
3.829,
2.55741
],
[
3.11894,
7.82092,
5.09243
],
[
8.37537,
2.87623,
6.40992
],
[
3.22924,
0.00301,
0.50563
],
[
7.91519,
0.95533,
0.7835
],
[
0.7548,
1.62602,
0.80519
],
[
7.02203,
7.3998,
8.90194
],
[
1.15727,
6.88205,
3.03548
],
[
5.56026,
3.71765,
5.51813
],
[
0.64865,
1.50227,
5.12856
],
[
3.75215,
1.09174,
4.87739
],
[
4.82703,
6.24066,
7.27838
],
[
5.351,
1.20609,
2.15869
],
[
3.58503,
6.93955,
6.27376
],
[
9.72963,
2.02283,
5.91065
],
[
0.75852,
7.37767,
1.44147
],
[
6.93617,
0.65772,
2.16078
],
[
8.33544,
6.51362,
8.46034
],
[
5.92348,
3.90676,
9.11011
],
[
4.42789,
0.58323,
3.41837
],
[
5.47181,
4.37232,
3.86155
],
[
4.03875,
9.19596,
4.73473
],
[
4.79444,
5.59572,
1.45644
],
[
0.75501,
2.79545,
3.84373
],
[
-0.20445,
7.39078,
3.91535
],
[
0.43479,
8.15173,
9.17356
],
[
7.23543,
2.49096,
0.38486
],
[
2.89196,
4.44736,
2.83291
],
[
0.92778,
3.17404,
1.19269
],
[
0.61873,
5.34801,
2.68459
],
[
9.43168,
1.11243,
1.05203
],
[
3.06949,
8.20875,
0.568
],
[
2.10397,
0.89773,
1.43587
],
[
7.61994,
9.43044,
-0.68493
],
[
4.11985,
5.85781,
8.7856
],
[
5.09093,
4.9707,
6.52505
],
[
-0.33013,
9.13404,
6.51637
],
[
4.59223,
0.63089,
0.8156
],
[
0.85351,
5.64383,
9.13472
],
[
5.11866,
2.94564,
1.72725
],
[
8.96534,
4.60911,
-0.42288
],
[
4.5352,
2.26023,
5.86035
],
[
1.67613,
8.17768,
5.38171
],
[
0.16611,
0.17761,
4.44016
],
[
9.00102,
4.39114,
6.90276
],
[
2.49716,
9.24105,
8.17589
],
[
2.20577,
1.23291,
5.59011
],
[
0.10588,
0.75195,
9.16395
],
[
7.11742,
3.05625,
5.38388
],
[
2.64111,
7.03787,
3.64227
],
[
6.25729,
7.17862,
7.51696
],
[
6.6809,
7.12429,
0.13182
],
[
7.7454,
2.2448,
7.7857
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_798"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7285492408650597432608621
|
7285492408650597432608621022159810081620722885974574441561069224561407593299822432924820387875174434504364143724722209707368851127974660735328871236007247
| 2025-04-16T21:12:08
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.921737
|
[
[
6.09554,
-0.344749,
0.474619
],
[
-6.043771,
-3.220535,
-1.836489
],
[
-0.247925,
3.160315,
0.016644
],
[
1.279584,
3.002679,
-1.759857
],
[
-1.364489,
-2.464602,
-0.341874
],
[
0.589979,
1.932288,
3.806832
],
[
-2.759311,
-0.589337,
0.202482
],
[
-0.429276,
-0.501093,
-3.094787
],
[
-2.355313,
1.962466,
-0.725453
],
[
0.422034,
1.625318,
1.104228
],
[
-1.72146,
0.697796,
-3.639088
],
[
3.000505,
-0.785212,
-2.221912
],
[
-1.130041,
1.388792,
2.138459
],
[
1.381496,
3.358737,
-2.046806
],
[
0.037276,
2.63739,
-1.333485
],
[
-0.405231,
0.552386,
-0.058694
],
[
1.048774,
-1.13259,
-3.157209
],
[
1.076486,
3.319001,
-0.69048
],
[
1.897302,
-0.911601,
3.370918
],
[
0.880316,
2.390431,
-0.003441
],
[
-0.909395,
-0.593729,
-0.080285
],
[
-4.683106,
2.656365,
3.048791
],
[
0.616296,
-0.556567,
-0.47626
],
[
-1.672075,
0.458973,
2.307155
],
[
1.931923,
-1.064861,
-0.94608
],
[
-5.936144,
3.513187,
1.853757
],
[
0.313748,
-0.882542,
-0.412861
],
[
-0.279801,
-2.859273,
3.818404
],
[
-1.184331,
-1.986901,
0.87512
],
[
2.282767,
-1.153237,
-2.721255
],
[
-0.199025,
0.040116,
1.195162
],
[
-0.620514,
-2.772148,
-1.328456
],
[
0.604676,
0.123786,
0.632861
],
[
-0.967706,
-0.804597,
0.085991
],
[
0.928021,
0.833351,
1.350976
],
[
-0.322504,
-3.388238,
0.759218
],
[
0.510797,
-1.26486,
1.284252
],
[
-0.952636,
2.365673,
-2.178516
],
[
3.751141,
2.802586,
1.276668
],
[
2.142167,
-0.785895,
-0.772853
],
[
0.904738,
-1.306848,
-1.271315
],
[
1.10664,
-0.281541,
-1.109178
],
[
-0.865727,
-2.190754,
-2.260932
],
[
0.751996,
-0.75483,
0.979192
],
[
-2.05806,
-1.995243,
0.090042
],
[
1.208788,
2.033897,
-0.036052
],
[
0.76416,
-1.097847,
-0.229042
],
[
-1.796412,
-1.138033,
-0.536533
],
[
-1.645626,
-0.083236,
0.440304
],
[
1.469412,
0.874085,
-0.298934
],
[
1.216001,
0.400586,
-2.3367
],
[
-0.052029,
-0.724332,
1.145527
],
[
0.759719,
1.178497,
0.027655
],
[
0.950185,
-1.506612,
1.192779
],
[
1.268954,
0.192118,
0.78189
],
[
2.979737,
0.643223,
0.832522
],
[
0.19915,
-1.023101,
0.445423
],
[
-1.457468,
-0.363819,
0.701522
],
[
-4.0037,
-3.800479,
3.111813
],
[
1.663798,
0.19783,
-1.416572
]
] |
[] | null | null | null | null | null | null | 7.142598
| 2.859784
| null |
CO_6461592907417693754880387
|
6461592907417693754880387542349468147480294743273228318958332871699515075693618235464013383925415488742844916532659101557078143754307936587526368256899858
|
628467025736138986509641790791959543036371840301996221360043018376662818762397634847425074931701453615058036015220355433328081119239244272937752069347787
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.24949,
2.87374,
-0.04168
],
[
1.08855,
7.23852,
1.28249
],
[
4.03421,
3.62608,
3.04449
],
[
4.926,
5.11297,
0.64682
],
[
0.14819,
8.93104,
9.19261
],
[
0.17323,
8.41746,
6.28296
],
[
9.28931,
5.17076,
-0.38398
],
[
0.94838,
3.50604,
3.75488
],
[
3.1629,
7.89371,
6.07651
],
[
8.02749,
2.8126,
7.18175
],
[
2.722,
9.25011,
1.13961
],
[
7.49988,
0.38959,
2.11761
],
[
0.22122,
1.25406,
1.98645
],
[
6.99674,
7.21814,
0.18366
],
[
0.99013,
6.64774,
4.23128
],
[
5.56026,
3.71765,
5.51813
],
[
0.45728,
1.65856,
6.09941
],
[
3.50595,
1.00258,
5.61377
],
[
4.89521,
5.97875,
7.77451
],
[
4.80993,
0.74049,
2.95356
],
[
4.31668,
7.21278,
6.91592
],
[
-0.25434,
2.3513,
7.26843
],
[
0.64752,
7.44942,
2.8311
],
[
6.3836,
0.48049,
3.22928
],
[
8.23628,
6.27006,
0.42448
],
[
6.25156,
4.00768,
0.20578
],
[
3.66239,
0.5031,
4.067
],
[
5.20903,
4.54179,
3.88559
],
[
3.92908,
-0.30198,
6.42848
],
[
3.76895,
4.87939,
1.9172
],
[
0.10543,
2.49935,
4.69315
],
[
-0.15281,
7.40924,
5.15588
],
[
0.13901,
8.14222,
0.21646
],
[
7.42989,
1.73805,
1.11541
],
[
2.54267,
3.22257,
3.55471
],
[
0.45564,
3.01208,
2.22102
],
[
0.65809,
5.12605,
3.86952
],
[
9.10745,
0.27163,
2.68319
],
[
2.57981,
7.52626,
0.99629
],
[
1.54238,
0.37183,
2.48094
],
[
7.00578,
8.78767,
0.83814
],
[
3.91018,
5.16647,
9.0378
],
[
5.52729,
4.90261,
6.74805
],
[
9.41189,
8.56979,
7.3587
],
[
4.35045,
0.03699,
1.58824
],
[
0.68805,
5.60621,
0.70976
],
[
4.69182,
2.32378,
2.4645
],
[
8.79278,
3.7298,
0.17789
],
[
4.66077,
2.2997,
5.5477
],
[
1.66902,
7.93978,
6.84757
],
[
-0.08,
0.14724,
6.33861
],
[
8.51963,
4.36129,
7.7997
],
[
2.14128,
9.51728,
-0.45807
],
[
2.08991,
1.79661,
5.90598
],
[
9.77015,
0.91795,
0.03957
],
[
6.94982,
2.91039,
5.84586
],
[
2.53692,
7.26134,
4.63062
],
[
6.29528,
6.68174,
8.4339
],
[
5.75067,
6.63027,
0.85676
],
[
6.91901,
1.97888,
8.26671
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8367"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7281344650178129888137646
|
7281344650178129888137646916341694670497378571061509221373766724571757221463320911081723457953488581732159665814707667689361149800477870622089835091836771
| 2025-04-16T16:23:01
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.379529
|
[
[
-2.942512,
-0.088262,
5.010613
],
[
0.053522,
0.778479,
1.599421
],
[
-3.43912,
2.267508,
-1.201007
],
[
4.69356,
-2.508113,
1.132745
],
[
-0.622901,
-2.780081,
-2.064709
],
[
0.185381,
0.708416,
-1.568367
],
[
-1.218224,
-4.037113,
-2.067369
],
[
2.972147,
2.775494,
1.234832
],
[
2.927889,
-1.742447,
-0.762503
],
[
1.309113,
1.331073,
-1.911672
],
[
1.585567,
0.648653,
2.686311
],
[
-2.865004,
2.044198,
-2.558577
],
[
0.805623,
1.774586,
0.271122
],
[
1.141803,
-2.924988,
-3.854463
],
[
-0.078959,
-0.779696,
-1.679276
],
[
0.712514,
-3.064634,
-1.27971
],
[
-2.970933,
-0.782409,
3.00174
],
[
1.095929,
-0.810661,
-0.391317
],
[
1.694982,
2.152332,
-1.393903
],
[
-2.02217,
1.607545,
-1.497794
],
[
1.627231,
0.392083,
-1.416069
],
[
0.110488,
0.880873,
-1.24066
],
[
-0.714394,
0.745812,
-3.23213
],
[
0.042693,
-1.158206,
1.754877
],
[
-4.676349,
3.367397,
2.167232
],
[
-0.498234,
0.105776,
0.820635
],
[
0.831049,
-0.329777,
1.932685
],
[
1.478235,
2.137287,
-0.262265
],
[
-1.9293,
-0.550767,
0.81213
],
[
0.141632,
-0.814945,
3.352536
],
[
0.120237,
-1.973865,
-0.299488
],
[
-1.468413,
0.666987,
1.415644
],
[
4.237497,
0.234316,
0.049181
],
[
2.360569,
0.424763,
-0.65002
],
[
-3.248951,
-1.658468,
-0.632724
],
[
-0.554952,
-0.983416,
-0.224598
],
[
-0.940801,
1.207653,
0.127579
],
[
1.388013,
-0.057737,
1.657085
],
[
-2.077793,
-0.60466,
-1.602693
],
[
1.103773,
-1.240232,
-0.60325
],
[
0.255153,
0.638598,
-0.044641
],
[
-2.559801,
0.212419,
1.614688
],
[
0.973931,
0.995006,
-0.512753
],
[
0.310949,
-0.074014,
4.217556
],
[
-1.987197,
-0.804514,
-1.280289
],
[
2.70962,
0.662927,
1.480684
],
[
2.419475,
-3.283391,
-1.716903
],
[
1.600507,
2.522766,
-1.35963
],
[
2.031799,
2.520959,
1.094145
],
[
-1.596531,
1.814027,
0.948045
],
[
0.016211,
0.210702,
-1.7208
],
[
-0.74076,
-2.91562,
1.72213
],
[
-2.624229,
0.517474,
-0.419202
],
[
-1.059894,
0.204045,
0.958769
],
[
0.833071,
0.898081,
-0.836785
],
[
-0.714037,
0.519232,
0.823511
],
[
0.487669,
-0.692238,
1.490424
],
[
-0.509928,
-0.979861,
0.729161
],
[
-1.231957,
-0.180616,
-1.394858
],
[
1.031915,
-0.135796,
-2.436886
]
] |
[] | null | null | null | null | null | null | 6.156663
| 2.802938
| null |
CO_9400492413085837466404905
|
9400492413085837466404905500682729581793007477906602999968156127422515033420718599839172130251432761936733181825698905517185775336452513867908644439723610
|
1961116401779496587005934861849044959944459148853710120975994559138274889292886746455352251997857249644783778998428930894051568149140276500190692317910652
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.01894,
2.68432,
9.11752
],
[
1.06961,
7.60812,
0.42934
],
[
4.61368,
4.06116,
2.7332
],
[
5.0319,
5.58102,
0.00917
],
[
0.35043,
-0.48425,
8.91691
],
[
0.53165,
8.70865,
5.48674
],
[
9.00316,
4.8929,
8.91576
],
[
1.47508,
3.69051,
2.93892
],
[
3.33431,
8.13534,
5.25898
],
[
8.36756,
3.03703,
6.69162
],
[
2.99086,
0.01268,
0.60445
],
[
7.69936,
0.67891,
1.19225
],
[
0.45789,
1.72985,
1.06997
],
[
7.01703,
7.50433,
-0.26979
],
[
1.44984,
6.87327,
3.4483
],
[
5.56026,
3.71765,
5.51813
],
[
0.85283,
1.88507,
5.17043
],
[
3.8878,
1.01589,
4.82464
],
[
4.57129,
5.95655,
7.38394
],
[
5.23739,
1.12641,
2.31953
],
[
3.59366,
6.90851,
6.45273
],
[
-0.2417,
2.27848,
6.59048
],
[
0.79108,
7.47631,
2.10199
],
[
6.77537,
0.75404,
2.49586
],
[
8.0601,
6.04924,
9.2389
],
[
5.80771,
3.85688,
9.17534
],
[
3.9094,
0.75271,
3.18798
],
[
5.14406,
4.53046,
4.18245
],
[
4.45696,
9.35316,
4.9164
],
[
4.23757,
4.84409,
1.15711
],
[
0.57298,
3.19873,
4.22193
],
[
0.44696,
7.31661,
4.61709
],
[
-0.05822,
8.67186,
-0.45462
],
[
6.87006,
1.84338,
0.17685
],
[
3.14542,
3.67685,
3.2374
],
[
0.93778,
3.27647,
1.48594
],
[
1.45202,
5.29296,
3.1659
],
[
9.1304,
1.24316,
1.46906
],
[
2.72269,
8.24476,
0.6437
],
[
1.81822,
0.94815,
1.4526
],
[
7.49498,
8.92911,
0.17215
],
[
3.80696,
5.51557,
8.68742
],
[
4.79712,
4.44069,
6.74676
],
[
-0.34773,
8.95351,
6.78119
],
[
4.59199,
0.53811,
0.90952
],
[
0.42525,
5.62241,
9.52644
],
[
5.33157,
2.76277,
2.4284
],
[
8.74507,
3.92741,
-0.14365
],
[
4.87345,
2.15208,
5.2859
],
[
2.07443,
8.70102,
5.95376
],
[
0.30868,
0.31464,
5.18341
],
[
8.90974,
4.63395,
7.21356
],
[
2.11548,
-0.50582,
8.97495
],
[
2.44212,
1.62168,
5.14095
],
[
-0.35241,
0.8686,
9.44364
],
[
7.22568,
3.40356,
5.49624
],
[
2.89793,
7.61305,
3.70936
],
[
5.84896,
6.93435,
8.06103
],
[
6.12156,
6.66709,
0.81471
],
[
7.41081,
2.12826,
7.70946
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3312"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7283973683178035247034153
|
7283973683178035247034153258420644436705301010235654702384921520766071701944612280858903960518472520302254686987880019810418812065846091946899311163828280
| 2025-04-16T18:05:53
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.587871
|
[
[
0.737113,
-2.872466,
-2.267911
],
[
2.777283,
3.605212,
4.751478
],
[
4.679204,
0.045529,
-1.342683
],
[
-3.057773,
-0.488556,
0.79916
],
[
-4.696872,
0.300971,
-1.437624
],
[
-3.369654,
-3.264249,
0.945328
],
[
0.557315,
-3.573211,
-0.650467
],
[
4.338959,
-1.997699,
3.837698
],
[
2.48611,
-0.49424,
-2.099404
],
[
-1.725794,
2.103949,
-1.082187
],
[
3.116278,
-4.933906,
-0.452595
],
[
0.596811,
5.322084,
2.936919
],
[
-1.633108,
-1.160423,
-1.711956
],
[
-2.979927,
-3.324356,
-0.166776
],
[
-0.293313,
1.616019,
1.711567
],
[
0.213117,
1.1503,
-1.350085
],
[
2.927627,
3.26765,
3.501336
],
[
5.039275,
-0.36408,
-0.466036
],
[
-1.459595,
2.076681,
3.674248
],
[
-0.899133,
1.912712,
-1.244789
],
[
0.383334,
-0.60962,
-1.810214
],
[
1.905494,
-2.707266,
-2.002785
],
[
0.526588,
-1.085939,
-3.791245
],
[
-0.876694,
-1.198098,
-2.062951
],
[
-1.373961,
2.646092,
-0.718968
],
[
-1.065862,
-0.477202,
-0.17739
],
[
1.279524,
0.486,
-1.185138
],
[
0.303069,
0.369183,
-0.392848
],
[
-1.376435,
0.338792,
0.43947
],
[
0.33038,
-1.13276,
-0.862352
],
[
0.777657,
3.699506,
-2.745043
],
[
0.309348,
1.435863,
0.654381
],
[
-0.670237,
1.375475,
-0.372132
],
[
0.757546,
-2.419458,
0.109437
],
[
-8.528525,
0.201071,
1.787468
],
[
-0.136339,
-1.950177,
-4.443158
],
[
-0.483054,
3.319885,
0.16888
],
[
-0.004985,
-1.303539,
-0.925102
],
[
-0.030187,
1.869041,
0.793739
],
[
-2.378531,
1.979683,
-0.042819
],
[
0.713932,
2.133921,
-0.21926
],
[
0.279475,
-2.147417,
2.306611
],
[
-0.026807,
-1.710801,
-1.987631
],
[
2.189142,
0.510147,
-2.766092
],
[
-2.184762,
-0.290984,
1.155299
],
[
-0.014572,
-2.07003,
0.513542
],
[
-0.379711,
-1.322046,
1.02467
],
[
1.436063,
1.404151,
0.338824
],
[
-2.113686,
-2.593211,
-0.781947
],
[
0.053786,
1.818195,
2.140679
],
[
-1.702725,
-4.781812,
1.220314
],
[
0.140278,
0.482341,
0.506435
],
[
1.197146,
1.388687,
0.299669
],
[
-5.119434,
1.356971,
1.465408
],
[
1.144926,
-0.175071,
2.761279
],
[
0.356773,
-0.684674,
-1.786343
],
[
1.423293,
-1.346824,
0.186803
],
[
3.475305,
2.375581,
2.751162
],
[
2.421308,
3.242808,
-1.180794
],
[
-0.285877,
-1.397731,
1.767377
]
] |
[] | null | null | null | null | null | null | 8.716147
| 3.314722
| null |
CO_9083992741290279227765307
|
9083992741290279227765307044398374266278661440940760703964023441697692677188669612777918054167875913230647233676862165774081449017576197096189010480816738
|
9989560826354173036077645733997828498628147395863219676551846290768545203183334091521376279716122277658169917842315587177040914318711010095157964867305229
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.28182,
3.71418,
-0.20957
],
[
0.84173,
7.62553,
0.38788
],
[
4.27309,
4.1235,
2.61016
],
[
4.91322,
5.78438,
0.00002
],
[
0.41851,
-0.32763,
9.04676
],
[
-0.12748,
9.206,
5.5637
],
[
8.63971,
5.26549,
9.14359
],
[
1.1721,
4.00282,
3.32531
],
[
2.6694,
8.30461,
5.63773
],
[
8.24108,
3.35962,
7.06945
],
[
2.81091,
0.15134,
0.86272
],
[
7.46158,
0.77542,
1.13178
],
[
0.49264,
1.91299,
1.44128
],
[
6.74204,
7.73382,
-0.62561
],
[
0.66349,
7.08741,
3.59046
],
[
5.56026,
3.71765,
5.51813
],
[
0.49757,
2.06291,
5.66905
],
[
3.66248,
1.22784,
5.43993
],
[
4.32911,
6.12453,
7.12002
],
[
5.01633,
1.21848,
2.52133
],
[
3.19703,
7.26876,
6.7741
],
[
9.70337,
2.91034,
6.5592
],
[
0.29438,
7.73409,
2.17524
],
[
6.65971,
0.95394,
2.70811
],
[
8.05494,
6.8518,
-0.11806
],
[
6.1224,
4.78062,
-0.32522
],
[
3.99358,
1.0013,
3.8311
],
[
5.37564,
4.05961,
3.91517
],
[
3.96038,
-0.34435,
5.96328
],
[
4.16055,
5.38062,
1.51312
],
[
0.54435,
2.87538,
4.37733
],
[
9.51709,
7.69418,
4.28026
],
[
0.10887,
8.78899,
-0.43426
],
[
6.93292,
2.33851,
0.53756
],
[
3.01957,
3.84427,
3.4227
],
[
0.53947,
3.44761,
2.04897
],
[
0.71656,
5.42463,
3.73775
],
[
9.03163,
1.26704,
1.63377
],
[
2.41897,
8.12445,
0.45974
],
[
1.89462,
0.98918,
1.86532
],
[
7.03107,
9.21603,
-0.1911
],
[
3.62167,
5.61084,
8.51537
],
[
4.84387,
5.00925,
6.22373
],
[
9.17027,
9.22036,
6.8893
],
[
4.47721,
0.38275,
1.11927
],
[
0.59313,
6.29083,
-0.36382
],
[
4.76713,
2.78642,
1.80084
],
[
8.65352,
4.45066,
0.15683
],
[
4.83485,
2.38712,
6.05196
],
[
1.29139,
8.83584,
6.14602
],
[
9.77205,
0.73235,
4.79101
],
[
8.50399,
4.8965,
7.58385
],
[
2.01229,
-0.42407,
9.16316
],
[
2.24121,
1.68526,
5.79239
],
[
-0.06007,
1.19592,
9.6038
],
[
7.11001,
3.75014,
5.95207
],
[
2.04497,
7.84335,
4.13346
],
[
5.6582,
6.81146,
7.72919
],
[
5.57462,
7.12009,
0.4967
],
[
7.26759,
2.67753,
8.11923
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5498"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7288217008371239743295769
|
7288217008371239743295769050017289763808370950386925972907706213335980100992512674453575845465922122096774103759140614022821539983719936759225529601827821
| 2025-04-16T18:12:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.297101
|
[
[
2.266144,
-1.832544,
3.075585
],
[
1.557045,
2.284913,
-1.984446
],
[
0.018695,
0.487247,
-1.898733
],
[
0.880926,
-2.603443,
7.162259
],
[
1.706077,
-0.534197,
0.787671
],
[
-0.852684,
-1.469499,
2.923877
],
[
2.938597,
-6.471146,
-0.427424
],
[
-2.410197,
-1.603584,
-3.078824
],
[
-1.255051,
-1.459009,
1.43737
],
[
-1.561548,
3.782507,
2.282932
],
[
1.128732,
-2.435433,
-2.335891
],
[
1.391356,
7.573202,
-1.135383
],
[
0.073702,
2.501705,
0.153358
],
[
3.616407,
0.531698,
-3.771189
],
[
-1.433901,
3.857941,
2.194473
],
[
-7.243312,
2.285354,
0.99449
],
[
4.237646,
0.401823,
-0.047146
],
[
-0.345862,
3.617705,
-1.963534
],
[
-1.552352,
-1.655958,
-1.857669
],
[
0.100482,
3.576742,
3.259781
],
[
0.924139,
-0.614273,
1.035239
],
[
2.351887,
-2.004411,
-0.605729
],
[
0.352733,
-2.429126,
-0.130548
],
[
1.415819,
-1.201003,
1.075632
],
[
-2.031377,
1.41725,
-0.001959
],
[
-4.576169,
4.380275,
-0.026717
],
[
1.561751,
0.331082,
-0.112976
],
[
1.684409,
1.172932,
0.6875
],
[
0.355648,
-4.389151,
0.565868
],
[
1.602643,
0.413284,
-2.427536
],
[
-1.479291,
-1.446729,
1.414636
],
[
-0.197738,
-2.012332,
-1.064983
],
[
-0.892055,
1.223477,
0.295393
],
[
-0.147675,
-1.635167,
0.704505
],
[
1.141083,
-1.091057,
-0.156839
],
[
1.622779,
-0.426993,
-0.124498
],
[
0.827829,
-0.867618,
0.347697
],
[
-0.360697,
-3.058167,
0.64959
],
[
-1.180041,
0.262238,
0.629751
],
[
-2.491414,
1.984791,
0.719479
],
[
-1.04033,
-1.734721,
-0.48467
],
[
-1.38077,
2.047234,
-5.898128
],
[
-0.230812,
0.790044,
0.442521
],
[
1.093269,
0.450622,
-2.234381
],
[
-1.280938,
-2.041497,
-0.998523
],
[
-2.607358,
-4.512129,
-0.777936
],
[
-2.005106,
-0.066019,
1.544021
],
[
0.761327,
2.324065,
0.678994
],
[
-3.613424,
-3.71885,
0.743478
],
[
0.69926,
2.15499,
-0.711175
],
[
0.838931,
2.816095,
-0.325889
],
[
0.237625,
1.573801,
-0.3215
],
[
-1.655134,
0.467267,
-1.072291
],
[
0.619904,
-0.010501,
-0.834503
],
[
0.336453,
-0.430938,
1.206622
],
[
3.554897,
-1.323013,
0.022344
],
[
1.131354,
1.450203,
-0.235897
],
[
1.033901,
1.310421,
2.168811
],
[
-1.439099,
-2.394976,
0.872479
],
[
1.203844,
-0.008802,
-3.030979
]
] |
[] | null | null | null | null | null | null | 7.78321
| 3.238475
| null |
CO_8909426618218181540108345
|
8909426618218181540108345995929267776079158987364040987315314493598041496990628992663243404331006483075857643065294328714258892806942220265082393805407868
|
9742050748976935958906628565533589470087189836034158834297491558016330415258682603654851140907303789025241369298834332562604635514875362493851669518750951
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.63992,
3.2428,
0.04316
],
[
0.12743,
7.85717,
1.53514
],
[
3.60094,
4.01088,
3.04243
],
[
4.35218,
5.30532,
0.27884
],
[
9.50432,
-0.3752,
9.40835
],
[
9.64196,
8.81048,
5.93213
],
[
8.24029,
5.87449,
-0.18294
],
[
0.6328,
4.15452,
4.0022
],
[
2.44156,
8.19702,
5.7918
],
[
7.59555,
2.9417,
7.50984
],
[
2.00691,
-0.03615,
1.57072
],
[
6.74012,
0.583,
2.07585
],
[
9.66989,
1.57987,
1.81991
],
[
5.78649,
7.75892,
0.10851
],
[
0.11529,
7.02788,
4.14063
],
[
5.56026,
3.71765,
5.51813
],
[
-0.14462,
1.99004,
6.20974
],
[
3.13966,
1.40328,
5.85704
],
[
4.2202,
6.09706,
7.52998
],
[
4.05926,
1.17114,
2.78726
],
[
3.33998,
7.00903,
6.41978
],
[
9.00619,
2.469,
7.08006
],
[
9.66093,
8.17271,
2.66775
],
[
5.56897,
0.79934,
3.18373
],
[
7.29619,
7.06563,
-0.14607
],
[
5.22734,
3.85653,
-0.01335
],
[
3.01381,
1.21866,
4.16226
],
[
4.8544,
4.04238,
4.07301
],
[
3.30088,
-0.08021,
6.32772
],
[
3.37391,
5.03737,
1.77828
],
[
0.20677,
3.38286,
5.32474
],
[
9.14318,
7.60853,
5.00853
],
[
9.4432,
8.83953,
0.10499
],
[
6.5049,
1.94515,
1.00229
],
[
2.20687,
4.42596,
3.89419
],
[
-0.1159,
3.19648,
2.8094
],
[
9.73372,
5.46907,
3.38243
],
[
8.22199,
1.30173,
2.54643
],
[
1.79515,
8.11813,
1.36291
],
[
1.08117,
0.78085,
2.56164
],
[
6.44081,
9.12836,
0.64526
],
[
3.40257,
5.20172,
8.86935
],
[
5.01754,
4.99314,
6.59449
],
[
8.80063,
8.94737,
7.46858
],
[
3.60704,
0.29205,
1.59317
],
[
9.78208,
6.50502,
0.337
],
[
4.11775,
2.6874,
2.15294
],
[
7.66001,
4.38636,
0.61027
],
[
4.61182,
2.49614,
6.01131
],
[
1.09774,
8.27785,
6.7997
],
[
9.31581,
0.33068,
5.57234
],
[
7.95631,
4.3672,
8.32272
],
[
1.59668,
0.23543,
0.02464
],
[
1.56891,
1.72608,
6.54899
],
[
9.43372,
1.6322,
0.12505
],
[
6.94738,
3.49807,
6.09212
],
[
1.67119,
7.24126,
4.57353
],
[
4.89939,
7.23671,
8.40416
],
[
4.98781,
6.78138,
0.9914
],
[
6.65807,
2.06675,
8.53687
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_450"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7288504307375119114914762
|
7288504307375119114914762420866495891421598500275989555945328418288285308248477053192400851260292544786841573655034034521865427523160576611671666437540717
| 2025-04-16T21:44:51
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.618744
|
[
[
2.644158,
1.358554,
0.922268
],
[
3.59574,
0.456382,
-0.759605
],
[
0.770341,
1.665963,
-1.524116
],
[
1.219269,
-0.504048,
-5.231797
],
[
-0.892843,
2.826777,
1.56439
],
[
4.026377,
-2.188876,
-1.195215
],
[
-1.556168,
0.475995,
-0.709433
],
[
-1.969618,
-3.347602,
-0.569008
],
[
-0.609291,
-3.706823,
1.193015
],
[
1.902736,
0.282614,
2.24026
],
[
-1.667723,
-1.875937,
0.40965
],
[
2.226284,
1.392914,
-4.744245
],
[
-2.151349,
3.648286,
1.238379
],
[
0.894404,
-0.915133,
0.454264
],
[
0.667616,
4.278736,
-1.583795
],
[
0.207474,
1.262166,
2.023861
],
[
0.43469,
1.183592,
-0.057711
],
[
-4.02632,
1.521955,
-1.521858
],
[
0.394321,
4.063595,
0.589237
],
[
-1.533487,
-2.411292,
-2.621164
],
[
-1.745737,
0.94966,
-1.928408
],
[
2.804603,
-1.066052,
-2.174176
],
[
-1.429647,
-0.333969,
6.091355
],
[
-2.878654,
0.777931,
4.155848
],
[
-0.276847,
-0.451069,
-0.955048
],
[
-0.344385,
-1.21001,
-0.702229
],
[
1.097603,
3.200297,
-0.799481
],
[
-2.037444,
1.067009,
-0.988379
],
[
2.089447,
0.271521,
2.153886
],
[
-0.196378,
-2.491731,
3.135222
],
[
-0.263386,
-1.933829,
1.224793
],
[
-0.357966,
-0.195579,
0.394951
],
[
0.464793,
-0.743878,
-0.335979
],
[
0.485589,
0.520746,
-0.048579
],
[
-0.743362,
-2.592385,
1.872002
],
[
3.15339,
0.886391,
1.53699
],
[
-2.02465,
-3.642736,
-0.504141
],
[
0.573948,
-1.198201,
1.082638
],
[
-2.379623,
1.942411,
-1.151564
],
[
2.613511,
-2.185094,
-0.575841
],
[
0.074275,
1.036238,
0.6283
],
[
-1.171708,
-1.692325,
2.985985
],
[
0.57282,
-3.734258,
-2.824349
],
[
-2.621307,
-1.425224,
0.085032
],
[
2.137565,
0.429963,
1.216541
],
[
0.741232,
-2.244603,
-0.624368
],
[
-0.115141,
1.714319,
1.956421
],
[
-0.749392,
-1.70526,
0.881286
],
[
0.497511,
-0.703769,
0.544584
],
[
-1.899326,
-0.17657,
-0.358872
],
[
0.693564,
4.292123,
-3.137505
],
[
0.076644,
0.618676,
-2.007111
],
[
0.84295,
-0.417428,
1.387216
],
[
1.042876,
-0.192999,
-1.69499
],
[
0.473691,
-0.389411,
-1.647012
],
[
-2.103973,
0.308371,
-1.551081
],
[
0.707212,
2.091667,
0.838227
],
[
0.642709,
-0.590905,
1.579062
],
[
-0.191876,
1.66704,
-0.33087
],
[
-2.817129,
0.056184,
0.457927
]
] |
[] | null | null | null | null | null | null | 6.265783
| 2.944745
| null |
CO_1311350605597833730963478
|
13113506055978337309634782596608658517365115643478691185853370614212703343683934262270516621089420501269450321497412776818339576801384621217595379622347783
|
5356238180946090983966019373043612900558005388425175506550528927711989787380514375901956317567339399192174596130458407812072347972013052127124063043655991
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.7471,
3.3479,
-0.20468
],
[
0.17753,
7.78185,
0.78904
],
[
3.90508,
4.17946,
2.82138
],
[
4.78901,
5.87198,
0.47188
],
[
-0.24972,
-0.16878,
9.47272
],
[
-0.30904,
9.12005,
6.13624
],
[
8.74701,
5.57485,
-0.2797
],
[
0.86812,
4.33185,
3.58584
],
[
2.54157,
8.10727,
5.73433
],
[
7.90339,
3.27281,
7.21651
],
[
2.09909,
0.10937,
1.24167
],
[
6.85914,
0.77889,
1.54919
],
[
9.7211,
1.72308,
1.57194
],
[
6.59013,
7.83203,
-0.44106
],
[
0.30378,
7.24631,
3.91053
],
[
5.56026,
3.71765,
5.51813
],
[
0.50694,
2.16159,
6.17113
],
[
3.60672,
1.14658,
5.85387
],
[
4.46918,
6.05087,
7.4387
],
[
4.35374,
1.20974,
2.82715
],
[
3.47417,
6.97258,
6.58474
],
[
9.401,
2.73956,
6.95161
],
[
0.02694,
7.85416,
2.32575
],
[
5.77357,
0.35807,
2.54125
],
[
7.99915,
7.03206,
0.03149
],
[
5.63939,
4.53941,
-0.01535
],
[
3.57225,
0.70349,
4.18429
],
[
5.26855,
4.02762,
3.95472
],
[
3.48941,
9.34173,
5.50523
],
[
3.92928,
5.51314,
1.68721
],
[
0.80646,
3.4273,
4.9761
],
[
9.29561,
7.90767,
4.63803
],
[
9.50225,
8.83306,
-0.53131
],
[
6.25272,
2.02042,
0.58448
],
[
2.39104,
4.78388,
3.09215
],
[
9.79739,
3.33073,
2.10417
],
[
0.19742,
5.72858,
3.96645
],
[
8.20518,
1.40259,
2.15873
],
[
1.93889,
8.19792,
0.86332
],
[
0.99665,
0.98207,
2.35162
],
[
6.90886,
9.35012,
-0.09467
],
[
3.77576,
5.73639,
8.81521
],
[
5.31304,
5.02903,
6.60711
],
[
9.30644,
0.00102,
7.62372
],
[
3.55346,
0.49994,
1.54118
],
[
0.22071,
6.24988,
0.35373
],
[
4.10842,
2.69603,
2.11283
],
[
8.03145,
4.3567,
0.44847
],
[
4.57142,
2.4572,
5.9422
],
[
1.2913,
8.64097,
6.61585
],
[
-0.15732,
0.65189,
5.82762
],
[
8.11683,
4.64489,
8.0856
],
[
1.3382,
0.02742,
9.59142
],
[
2.08851,
1.75482,
6.66761
],
[
9.46096,
1.5994,
0.00438
],
[
7.15733,
3.36221,
5.81067
],
[
1.89259,
7.33349,
4.38646
],
[
5.65548,
7.1905,
7.90862
],
[
5.73895,
7.09484,
0.79322
],
[
7.2227,
2.28819,
8.32309
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_943"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7289309351845554570156587
|
7289309351845554570156587311751960635435420270292779070484472757912546676500686399795381771579495163501681135221345501624192689286606326881576143016391098
| 2025-04-16T20:21:55
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.565879
|
[
[
2.223343,
-0.361889,
1.38907
],
[
4.934638,
0.688489,
-3.167919
],
[
-3.152615,
1.204464,
-2.28318
],
[
-0.50992,
6.465897,
2.479153
],
[
2.935626,
0.633628,
5.15222
],
[
0.795905,
-0.32354,
-2.885126
],
[
1.031971,
-0.24442,
1.627122
],
[
2.007896,
-1.847497,
0.205407
],
[
3.749129,
-1.384187,
1.028362
],
[
0.87422,
-0.034463,
-2.660358
],
[
0.95903,
-1.601484,
2.22325
],
[
1.955215,
-3.357638,
1.48262
],
[
1.398208,
-1.212278,
2.948827
],
[
0.942687,
-0.64432,
5.771014
],
[
-1.487317,
2.180161,
-1.470486
],
[
2.418414,
1.628782,
0.926416
],
[
1.385862,
4.291182,
0.339862
],
[
-0.858976,
-1.293996,
0.408224
],
[
-3.220147,
0.545797,
1.848867
],
[
-0.516938,
-0.727812,
3.490784
],
[
-0.421902,
0.921966,
0.813489
],
[
1.14986,
-0.43247,
-0.508418
],
[
-1.411257,
0.821066,
2.936602
],
[
-0.100103,
1.946634,
-1.667184
],
[
1.743302,
1.353222,
-0.966483
],
[
0.854994,
-3.702393,
-0.729682
],
[
0.930847,
0.574158,
0.005192
],
[
1.52955,
-0.359066,
3.870676
],
[
-1.475031,
2.131021,
-1.764093
],
[
0.122258,
-1.885063,
-0.945291
],
[
0.448912,
-0.517424,
-0.084259
],
[
0.579328,
-0.646516,
0.937757
],
[
-1.495377,
0.425356,
-1.547237
],
[
-0.900856,
2.677071,
-1.889215
],
[
0.021057,
-0.317697,
0.349374
],
[
-1.05557,
-1.149231,
-1.069385
],
[
-0.502218,
-2.284383,
0.467531
],
[
1.539743,
1.408556,
-0.639632
],
[
-1.277062,
-0.22407,
-0.539167
],
[
-2.824937,
2.284373,
-0.86661
],
[
-0.215036,
-1.799614,
-2.076802
],
[
1.055576,
1.085348,
-2.498386
],
[
-0.578913,
0.199074,
-1.08967
],
[
-2.562929,
0.527921,
-1.209459
],
[
0.955873,
0.481861,
-1.390212
],
[
-3.5772,
0.611644,
-1.599061
],
[
-0.719149,
-2.125768,
-0.072971
],
[
0.50622,
-0.268329,
-0.750178
],
[
-0.77179,
-1.27977,
-0.328287
],
[
0.441786,
0.80409,
0.446902
],
[
-1.345917,
-3.694579,
0.800819
],
[
0.020327,
-0.011804,
0.483812
],
[
-2.113856,
0.533485,
-1.188917
],
[
-1.226817,
-0.087673,
-0.174356
],
[
-1.237478,
-1.099276,
-0.233606
],
[
-0.94996,
0.123845,
-1.112061
],
[
-0.325114,
0.364473,
-2.548788
],
[
-0.504363,
-0.932679,
-1.892836
],
[
-1.519184,
-0.420757,
-0.06574
],
[
-0.674717,
-0.662549,
1.499164
]
] |
[] | null | null | null | null | null | null | 6.943633
| 2.697827
| null |
CO_7105283417245434133869921
|
710528341724543413386992110801756856260279403498451545970476605081387839408353845430957917635091242707606512946719105431350865950849846328857510949675507
|
1480340578333995545035114767290233866843077094717755939277489673341678203254898049109476364023062233382527363621098492034762516350585914184027889794875879
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.70701,
3.44203,
-0.43718
],
[
0.33051,
7.56783,
1.09066
],
[
4.04973,
4.35703,
2.91042
],
[
4.63862,
5.54745,
0.14213
],
[
-0.0663,
-0.37564,
9.35212
],
[
-0.09213,
9.00351,
6.05823
],
[
8.35513,
5.06386,
9.25879
],
[
0.81498,
4.17591,
3.71732
],
[
2.58759,
8.09804,
5.83498
],
[
8.03134,
3.1723,
7.13954
],
[
2.13767,
9.64419,
0.67892
],
[
6.91511,
0.98039,
1.52529
],
[
-0.04341,
1.84682,
1.69994
],
[
6.08431,
7.38013,
9.20578
],
[
0.40639,
7.12629,
4.09405
],
[
5.56026,
3.71765,
5.51813
],
[
0.57397,
2.00717,
6.10071
],
[
3.61864,
1.29645,
5.67594
],
[
4.52673,
6.09031,
7.30404
],
[
4.40493,
1.40645,
2.52274
],
[
3.52992,
6.68442,
6.15922
],
[
9.34101,
2.22149,
6.8366
],
[
-0.00277,
7.56376,
2.57538
],
[
5.9368,
0.78669,
2.87682
],
[
7.35416,
6.31608,
9.1325
],
[
5.40972,
4.34205,
-0.41053
],
[
3.54363,
1.1999,
4.03781
],
[
5.19756,
4.35549,
3.99333
],
[
3.70934,
9.34686,
5.88595
],
[
4.13505,
5.59045,
1.78127
],
[
0.40939,
3.27195,
5.04422
],
[
9.26406,
7.93514,
4.56588
],
[
9.85466,
8.75362,
-0.25305
],
[
6.56189,
2.07918,
0.47859
],
[
2.48362,
4.39663,
3.49697
],
[
0.35601,
3.32944,
2.40037
],
[
0.1286,
5.59634,
3.97723
],
[
8.50224,
1.12905,
1.96362
],
[
1.99988,
8.05738,
1.11379
],
[
1.3091,
0.78437,
2.23415
],
[
6.76227,
9.31917,
0.21627
],
[
3.3809,
5.44932,
8.75397
],
[
5.41705,
4.84269,
6.79626
],
[
9.17397,
9.11513,
7.08671
],
[
3.7074,
0.26406,
1.67119
],
[
0.29842,
6.00997,
0.51422
],
[
4.42534,
3.00293,
2.06844
],
[
7.89428,
4.44863,
0.21166
],
[
4.80454,
2.40171,
6.0357
],
[
1.22344,
8.25672,
6.69059
],
[
0.36701,
0.55127,
5.5835
],
[
8.6524,
4.54323,
7.74294
],
[
1.65551,
-0.44701,
9.53674
],
[
2.28301,
1.9583,
6.42031
],
[
0.10028,
1.76539,
0.06175
],
[
7.21793,
3.46348,
5.7349
],
[
1.91364,
7.4178,
4.55858
],
[
5.28872,
7.50906,
7.85311
],
[
5.69511,
6.88894,
0.31526
],
[
6.88493,
2.46141,
8.00401
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3004"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7269341285454248878470774
|
726934128545424887847077481524687527962122629206642799208273283882112148191211486865148035329747640094688164400171367700967123449080630658683278584029188
| 2025-04-16T17:08:59
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.859019
|
[
[
-0.190603,
-0.294591,
0.594128
],
[
1.90265,
-1.191743,
0.845828
],
[
2.265179,
1.341073,
0.686647
],
[
1.319038,
0.755884,
3.440472
],
[
-0.065941,
-2.271577,
-0.558332
],
[
0.502878,
-0.841142,
0.323305
],
[
0.144415,
0.465051,
-2.285373
],
[
-1.389688,
2.712089,
-3.773713
],
[
0.304481,
2.104666,
-1.003628
],
[
2.655648,
1.633311,
0.147746
],
[
1.272597,
-2.080859,
-3.543412
],
[
0.927293,
1.758967,
0.385115
],
[
4.944223,
1.904421,
-0.38825
],
[
1.31102,
-1.412725,
3.894639
],
[
-1.584035,
-0.67943,
-1.090108
],
[
-3.661182,
-3.941638,
-0.588083
],
[
2.275741,
2.819245,
-1.705259
],
[
-0.492416,
-2.14399,
-1.353874
],
[
0.494909,
1.665499,
-0.57791
],
[
-2.85726,
-0.891443,
0.84803
],
[
0.288136,
-0.866391,
-0.734962
],
[
1.258489,
-1.022361,
-0.086787
],
[
1.720425,
-0.438443,
0.431155
],
[
0.606477,
-1.063241,
-2.16273
],
[
1.352109,
0.015507,
1.376523
],
[
-0.155113,
-0.387653,
0.077328
],
[
-0.028943,
-1.05762,
0.926047
],
[
1.122797,
-1.018629,
2.22643
],
[
-1.120529,
-0.680557,
0.764865
],
[
-1.397962,
1.066973,
-0.72846
],
[
-1.628699,
-4.424267,
5.300361
],
[
-1.222295,
0.391382,
-0.82563
],
[
-0.219667,
1.850066,
-1.338295
],
[
-0.509572,
2.29365,
-1.126353
],
[
1.982519,
0.800279,
-0.298518
],
[
-0.707087,
-1.836884,
0.617717
],
[
1.773127,
2.584202,
0.261007
],
[
-2.445838,
-1.361583,
2.048208
],
[
-3.521682,
0.292527,
1.807599
],
[
-2.388745,
1.284138,
0.771752
],
[
0.281507,
1.287382,
1.695759
],
[
-0.846816,
0.159062,
0.335451
],
[
-0.350159,
1.322158,
-1.51814
],
[
1.790382,
1.1663,
1.562677
],
[
0.674701,
2.241278,
2.027858
],
[
0.50962,
1.810108,
-0.075441
],
[
1.040384,
0.862162,
-1.952882
],
[
-0.638273,
-2.933979,
1.123809
],
[
2.087079,
2.514989,
-0.083128
],
[
-0.174796,
0.388294,
0.857146
],
[
-0.923283,
-2.161253,
-0.999156
],
[
0.169587,
-0.502522,
1.634547
],
[
-1.414899,
-1.188553,
1.246597
],
[
-2.939616,
0.686665,
0.543995
],
[
0.521431,
0.268521,
-0.759075
],
[
-0.807947,
1.669882,
-3.577093
],
[
0.306164,
-1.508389,
-1.70877
],
[
-4.400099,
-0.625163,
-5.259312
],
[
-0.831262,
-1.954309,
-0.776735
],
[
1.125421,
-1.328891,
2.066306
]
] |
[] | null | null | null | null | null | null | 7.093703
| 2.665838
| null |
CO_1334826191806074430867659
|
13348261918060744308676592426360327107456824852332011869899109671012695818503731196938157780288479712309216049982345383121582397304414362847715377422119374
|
2887905534677597703479463892578596810892368980443921614553109651247409189831716952028374659502409616820749111821984404725471844295872195736750788172755997
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.00122,
2.94186,
-0.22163
],
[
0.70887,
7.19531,
0.82972
],
[
3.70999,
3.65942,
2.89066
],
[
4.7828,
5.10383,
0.23042
],
[
-0.17504,
9.13626,
8.93123
],
[
-0.10842,
8.5535,
6.12608
],
[
8.47257,
4.68906,
9.18404
],
[
0.74521,
3.51012,
3.6969
],
[
2.78841,
7.86295,
6.0211
],
[
7.73694,
2.75101,
7.1191
],
[
2.35779,
9.43885,
0.71976
],
[
7.14797,
0.26576,
1.70615
],
[
9.84973,
1.15786,
1.53133
],
[
6.61953,
7.34448,
-0.34104
],
[
0.65701,
6.62016,
4.03592
],
[
5.56026,
3.71765,
5.51813
],
[
0.37983,
1.60221,
6.21779
],
[
3.59129,
0.97717,
5.7458
],
[
4.55599,
5.78284,
7.63953
],
[
4.61645,
0.72366,
2.76558
],
[
3.44911,
6.74921,
6.96133
],
[
9.21417,
2.06174,
6.89453
],
[
0.22946,
7.23629,
2.46812
],
[
6.20885,
0.60739,
3.08162
],
[
7.54356,
5.98309,
9.18306
],
[
5.6544,
3.78213,
-0.02303
],
[
3.75291,
0.53773,
4.1311
],
[
4.89392,
4.24156,
4.00543
],
[
3.85236,
9.17475,
5.77964
],
[
4.05552,
4.60344,
1.62268
],
[
0.37498,
2.75465,
4.94109
],
[
9.70098,
7.11598,
4.88853
],
[
9.90579,
8.23942,
-0.34909
],
[
6.98718,
1.55045,
0.71334
],
[
2.29355,
3.75977,
3.61779
],
[
0.24783,
2.83064,
2.25027
],
[
0.02418,
4.98223,
3.84982
],
[
8.7107,
0.40161,
2.2461
],
[
2.38945,
7.70314,
0.4616
],
[
1.38909,
0.36348,
2.2302
],
[
6.89344,
8.80003,
0.19115
],
[
3.72493,
4.93271,
8.74078
],
[
5.39861,
4.58984,
6.88308
],
[
8.9654,
8.57374,
7.11603
],
[
3.99118,
9.48024,
0.94909
],
[
0.32281,
5.61078,
0.29188
],
[
3.9106,
2.14173,
2.48218
],
[
8.15505,
4.09808,
0.11135
],
[
4.41059,
2.30917,
5.90773
],
[
1.41889,
8.4107,
6.67961
],
[
-0.15703,
0.17764,
5.83154
],
[
8.29753,
4.2654,
7.54115
],
[
1.56015,
-0.23872,
9.59548
],
[
2.10087,
1.34043,
6.31677
],
[
9.48108,
1.04104,
-0.06037
],
[
6.91654,
2.8089,
5.77365
],
[
2.1075,
7.22349,
4.64464
],
[
5.68561,
6.91055,
8.17268
],
[
5.66054,
6.53885,
0.72141
],
[
6.56646,
2.15469,
8.04798
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7797"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7269191319687835539010154
|
7269191319687835539010154894636289861828707369621773896202032667773589953491010101902557369477354671727826869997264638851588516623492123887837139412476944
| 2025-04-16T17:07:04
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.398901
|
[
[
0.677255,
-1.711962,
2.123118
],
[
-3.33456,
-3.074775,
-3.5693
],
[
0.498428,
-2.980568,
6.552454
],
[
-1.172759,
-3.530157,
-1.764039
],
[
2.971371,
-4.096225,
0.344599
],
[
0.363909,
-1.897746,
-3.076025
],
[
-0.237508,
3.456944,
0.749352
],
[
1.962548,
3.802899,
0.702264
],
[
-0.632173,
3.984552,
0.217138
],
[
0.97506,
-0.162312,
-2.564406
],
[
0.148696,
-1.627973,
-2.407355
],
[
-1.970081,
2.320083,
0.850298
],
[
-1.979557,
-0.161226,
-0.511681
],
[
1.300047,
1.500804,
2.890797
],
[
1.4986,
-0.282795,
2.552055
],
[
-1.437009,
1.512359,
-0.732389
],
[
-8.746751,
3.85928,
-0.275332
],
[
2.174836,
-2.276017,
-1.205263
],
[
1.012986,
-2.728598,
3.20896
],
[
4.020609,
0.549258,
-0.092769
],
[
-0.032563,
0.792079,
0.166752
],
[
-1.804835,
-0.318412,
0.851586
],
[
0.627444,
-0.960639,
-0.208445
],
[
-0.211014,
-0.842266,
-0.821743
],
[
-1.3319,
-0.888603,
0.540082
],
[
-2.289993,
1.425057,
-0.552147
],
[
-0.619632,
-0.218875,
2.449174
],
[
-0.15782,
-2.856915,
0.358233
],
[
-1.228924,
0.172758,
-2.389672
],
[
-1.216114,
2.862611,
-4.094229
],
[
-0.262691,
-1.686112,
1.861434
],
[
-1.669762,
2.230649,
2.368768
],
[
0.021141,
0.690649,
0.863128
],
[
1.749955,
1.713845,
0.246581
],
[
0.830863,
-1.198883,
-1.652107
],
[
-0.665077,
-3.307963,
-3.882602
],
[
0.520891,
-1.569731,
0.537923
],
[
0.841121,
2.333094,
-0.424736
],
[
2.516738,
2.456192,
0.88428
],
[
-0.696868,
0.908082,
1.599679
],
[
-0.998373,
-4.022685,
-1.491805
],
[
0.192467,
-0.026005,
-0.647949
],
[
1.195797,
-0.222464,
0.028971
],
[
-3.023449,
0.417063,
0.863976
],
[
1.357917,
1.28471,
0.4981
],
[
-0.761287,
1.531946,
0.548634
],
[
-1.613049,
1.347338,
0.30594
],
[
1.03595,
-1.469153,
1.746987
],
[
0.756749,
-1.51659,
-0.739774
],
[
1.292743,
-0.869884,
-0.871666
],
[
-0.343398,
-0.873204,
-1.183958
],
[
-0.029309,
-0.817358,
-0.107876
],
[
-0.317057,
-0.399106,
0.558233
],
[
7.489968,
-0.146639,
1.840691
],
[
-2.136584,
4.412867,
2.978919
],
[
-1.787393,
-1.147172,
0.913457
],
[
-0.086101,
-0.649629,
-2.890099
],
[
-1.481893,
-0.379599,
-2.698922
],
[
4.589624,
4.824102,
0.823229
],
[
1.666934,
0.53885,
-3.173972
]
] |
[] | null | null | null | null | null | null | 9.564283
| 3.133091
| null |
CO_7717820271760046061158268
|
7717820271760046061158268192116034714022996112158349339322418430051730318581275124617866291132982443307233066685016669253118970986836255516928441963236503
|
7010484262165721445790450741067068430694963336734742814447319532732216013940342420124365825180481101126980737352408632064428815301444843873001189915343429
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.90362,
2.68463,
-0.34028
],
[
0.56335,
7.14177,
0.98645
],
[
3.81094,
3.6924,
2.7043
],
[
4.85687,
5.06137,
0.21662
],
[
0.0454,
8.90438,
8.88343
],
[
0.06045,
8.6896,
6.07837
],
[
8.95491,
4.9189,
-0.53964
],
[
0.74973,
3.74793,
3.60755
],
[
2.78525,
7.98616,
5.94905
],
[
7.96522,
2.81805,
7.14485
],
[
2.36542,
8.99443,
0.92322
],
[
7.19738,
0.24398,
1.7215
],
[
0.15101,
1.07792,
2.04769
],
[
6.63803,
7.15529,
-0.17949
],
[
0.50524,
6.9652,
3.72593
],
[
5.56026,
3.71765,
5.51813
],
[
0.50539,
1.71654,
5.91995
],
[
3.50874,
1.35529,
6.01082
],
[
4.56905,
6.04998,
7.43005
],
[
4.31953,
0.72453,
2.88566
],
[
3.36567,
6.69218,
6.64014
],
[
9.49285,
2.15676,
6.76274
],
[
-0.04407,
7.75029,
2.40222
],
[
6.05607,
0.63485,
2.9363
],
[
8.07368,
6.35533,
-0.27727
],
[
5.77652,
3.69076,
0.07321
],
[
3.73074,
1.04931,
4.32852
],
[
4.99073,
4.24477,
3.99228
],
[
3.85351,
-0.20453,
6.81642
],
[
4.26306,
4.68453,
1.68799
],
[
0.25954,
3.13407,
4.97162
],
[
9.71932,
7.24331,
4.7031
],
[
0.04764,
7.95751,
-0.38627
],
[
6.65199,
1.1856,
0.40018
],
[
2.39126,
3.99617,
3.5824
],
[
0.24086,
2.64491,
2.63149
],
[
0.27296,
5.39313,
3.35927
],
[
8.76073,
0.25482,
2.27685
],
[
2.11999,
7.27315,
0.95593
],
[
1.47646,
0.17615,
2.33807
],
[
7.03451,
8.57579,
0.63636
],
[
3.88129,
4.97588,
8.64007
],
[
5.29718,
5.11742,
6.36372
],
[
9.35956,
8.86895,
7.08475
],
[
3.78139,
9.097,
1.62417
],
[
0.38833,
5.42324,
0.51097
],
[
4.15026,
2.14496,
2.08125
],
[
8.17655,
3.667,
0.03392
],
[
4.36604,
2.7524,
6.32155
],
[
1.50177,
8.58867,
6.80202
],
[
-0.01057,
0.22399,
5.65255
],
[
8.46844,
4.2566,
7.76804
],
[
1.73854,
8.95222,
9.27551
],
[
1.94447,
1.72562,
6.15394
],
[
0.01472,
0.827,
0.38686
],
[
7.21542,
3.3624,
5.69371
],
[
2.04182,
7.55114,
4.58052
],
[
5.62521,
7.01346,
8.33083
],
[
5.39454,
6.40649,
0.67731
],
[
6.81677,
1.89517,
8.0324
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8967"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7271749169224980800648742
|
7271749169224980800648742435352079812817430082060212707203406608364063453127821628890723095918263618212133803413875195804524455641031340932650273816931797
| 2025-04-16T21:43:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.964819
|
[
[
-1.659621,
4.184318,
-1.734466
],
[
0.727452,
2.713916,
-1.009204
],
[
-0.093732,
1.019159,
-0.070588
],
[
-0.858321,
-3.021678,
0.007978
],
[
0.347245,
-2.375523,
1.989705
],
[
1.399172,
0.291422,
-0.182238
],
[
-4.405266,
2.956118,
5.061118
],
[
0.522464,
-3.438751,
2.738132
],
[
0.151849,
-2.464946,
-0.544594
],
[
-0.949968,
-3.561014,
-2.623789
],
[
-2.061255,
1.309194,
0.986826
],
[
4.737469,
1.349802,
-6.193751
],
[
-0.248067,
-5.195241,
1.231368
],
[
0.533201,
-1.976608,
-0.449018
],
[
-1.120741,
0.759409,
-3.434484
],
[
3.850992,
-1.91149,
-1.63194
],
[
-1.780953,
4.01842,
1.153587
],
[
4.48763,
-1.050915,
-0.984011
],
[
-1.460571,
0.653294,
0.190607
],
[
-5.211701,
1.41951,
-1.091157
],
[
-0.80255,
0.015261,
-0.61214
],
[
1.942895,
-0.260588,
0.698373
],
[
-0.300215,
-1.62763,
2.385335
],
[
-0.004797,
-1.012168,
4.009984
],
[
0.444373,
0.190472,
1.04993
],
[
1.686099,
0.975449,
1.76205
],
[
-1.386056,
-1.090782,
1.301207
],
[
-1.794308,
0.51014,
-4.97261
],
[
0.10579,
3.409556,
-0.774251
],
[
1.436989,
-0.208022,
-1.123989
],
[
1.453773,
-0.35477,
-2.907732
],
[
-0.944092,
-3.164825,
-1.28232
],
[
2.712462,
1.242154,
-0.245843
],
[
0.442442,
-2.821985,
2.626032
],
[
2.36599,
-0.409386,
0.375656
],
[
0.191394,
2.421043,
0.67064
],
[
-1.491192,
4.212303,
0.996811
],
[
0.080971,
1.663885,
-0.31487
],
[
-2.651765,
-1.138462,
-0.825786
],
[
0.197665,
0.508366,
-1.873374
],
[
0.290302,
1.928729,
0.690933
],
[
-1.835177,
-0.439996,
-2.309485
],
[
-0.1388,
2.838029,
3.491527
],
[
-1.281253,
0.754302,
-0.453643
],
[
2.037978,
1.98367,
1.847339
],
[
1.452577,
-0.794982,
0.404671
],
[
-0.425287,
-1.147212,
0.351577
],
[
0.881136,
-1.583028,
-0.099283
],
[
-1.609714,
-2.519224,
0.581866
],
[
0.280596,
0.559236,
-0.18857
],
[
0.144927,
-0.9128,
-0.148404
],
[
1.413486,
-0.588608,
-3.344517
],
[
-1.157844,
0.231782,
0.082564
],
[
-2.975168,
0.279855,
0.250298
],
[
-0.1247,
0.638903,
0.800582
],
[
-1.229651,
1.797199,
0.504281
],
[
2.304303,
0.194589,
2.791631
],
[
1.062747,
-0.668871,
-0.232326
],
[
0.668187,
-0.747478,
0.3966
],
[
-0.359501,
-0.582336,
0.235814
]
] |
[] | null | null | null | null | null | null | 7.913794
| 2.939592
| null |
CO_6425269383486949651297730
|
6425269383486949651297730266809439209775896029110391635921723424601680737819985222224761317147181341665684203291295846357358814347749687098348358386931956
|
11024384585640691008059509624500515039778315509854229004097077286914977087986495711780866055680212418238528611479351350340647610223235481230710252687113829
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.44924,
3.13525,
9.08359
],
[
1.25348,
7.70103,
0.23782
],
[
4.56953,
4.20483,
2.48131
],
[
5.83542,
5.96423,
0.05347
],
[
0.73835,
-0.40493,
8.54371
],
[
0.15579,
8.94539,
5.32579
],
[
9.27087,
5.33859,
8.04378
],
[
1.27351,
4.12968,
2.41884
],
[
2.96615,
8.06534,
5.21076
],
[
8.59205,
3.3258,
6.27219
],
[
3.21389,
9.67712,
-0.05835
],
[
8.04176,
0.85451,
0.77282
],
[
0.88948,
1.86907,
0.71553
],
[
6.98211,
7.46343,
8.52907
],
[
0.81646,
7.10689,
3.24042
],
[
5.56026,
3.71765,
5.51813
],
[
0.91216,
1.87329,
4.74282
],
[
4.01748,
1.17167,
5.07366
],
[
4.84576,
6.30396,
7.19912
],
[
5.54724,
1.29485,
2.12756
],
[
3.71513,
6.94383,
6.16526
],
[
9.52251,
2.31127,
5.36118
],
[
0.57775,
7.86451,
1.6779
],
[
7.00727,
0.91467,
1.85223
],
[
8.0904,
6.52449,
7.62779
],
[
5.8577,
3.87975,
9.14079
],
[
5.03961,
1.20051,
3.65198
],
[
5.03287,
4.23965,
4.12393
],
[
3.9979,
9.27591,
5.02717
],
[
4.99729,
5.57228,
1.56169
],
[
0.71075,
3.2494,
3.86594
],
[
9.74475,
7.77435,
3.89887
],
[
-0.00107,
8.215,
9.10664
],
[
7.77327,
2.31761,
-0.11201
],
[
2.86616,
4.22929,
2.29498
],
[
0.66709,
3.36329,
1.11017
],
[
0.68467,
5.49235,
2.83456
],
[
9.64404,
0.8534,
1.12592
],
[
2.9283,
8.17149,
0.49004
],
[
2.19823,
0.99359,
1.38201
],
[
7.39846,
8.8718,
9.07017
],
[
4.46388,
5.98467,
8.81259
],
[
5.33153,
4.99359,
6.34659
],
[
9.58513,
9.12278,
6.42451
],
[
4.75664,
0.27296,
0.90962
],
[
0.57588,
5.86518,
9.21519
],
[
5.31972,
2.9348,
1.75478
],
[
8.32552,
4.58996,
9.25587
],
[
4.85914,
2.35034,
5.93768
],
[
1.58095,
8.38563,
5.97785
],
[
0.45357,
0.36158,
4.77691
],
[
9.56909,
4.47514,
6.82829
],
[
2.39264,
9.24929,
8.26089
],
[
2.60797,
1.78387,
4.80582
],
[
0.46683,
1.13874,
8.99608
],
[
7.23934,
3.33915,
5.30267
],
[
2.29654,
7.56516,
3.63298
],
[
5.73683,
7.66161,
7.46583
],
[
6.86146,
7.25048,
0.03088
],
[
7.9638,
2.68783,
7.60685
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1346"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7271033237857194956231842
|
727103323785719495623184235760738245411983969577643530264713682328203564111116492027431641027225211887583441865686921232678102608407916163644968472912858
| 2025-04-16T15:45:35
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.696933
|
[
[
-1.572597,
-2.022392,
4.380374
],
[
2.45703,
2.291028,
3.376217
],
[
-3.519202,
2.984691,
2.289858
],
[
-0.8689,
2.637047,
0.476052
],
[
-5.473178,
-1.003022,
0.037369
],
[
-7.549197,
-1.564086,
-3.489236
],
[
1.534639,
4.361435,
-2.543798
],
[
3.373556,
-2.237209,
-1.562227
],
[
-2.267268,
-0.522409,
-3.169317
],
[
1.362358,
0.969472,
1.817793
],
[
-2.417407,
-2.462281,
-3.272751
],
[
2.283361,
-0.491666,
-0.906644
],
[
1.439237,
1.145677,
3.629306
],
[
-1.199313,
-1.082019,
1.434515
],
[
-0.280563,
-0.656969,
-3.145115
],
[
1.166318,
-1.325218,
0.760172
],
[
-1.336963,
-3.014935,
1.874709
],
[
-1.386466,
1.296525,
-2.070797
],
[
1.605739,
0.487464,
0.754171
],
[
-1.39813,
0.35515,
1.422388
],
[
0.006541,
-1.591901,
1.611464
],
[
0.947912,
0.492594,
-1.432173
],
[
-0.746638,
0.520113,
0.500562
],
[
0.51996,
0.97041,
0.617349
],
[
-0.612601,
0.315316,
1.344082
],
[
0.511181,
-1.843944,
-1.099986
],
[
1.403399,
1.328493,
-1.938512
],
[
0.904926,
-0.874326,
-3.381678
],
[
1.096125,
-0.171022,
0.881645
],
[
0.04144,
-1.816232,
0.593271
],
[
-1.101106,
-0.289094,
2.129429
],
[
-0.705262,
3.080524,
2.251484
],
[
1.898125,
-0.749267,
-1.584014
],
[
-0.196647,
0.439175,
0.316097
],
[
2.257745,
-0.539947,
-1.230065
],
[
-1.385728,
-3.467253,
-2.98747
],
[
-1.533995,
4.40738,
1.764477
],
[
0.612702,
0.713359,
-1.739666
],
[
-2.876216,
-0.743361,
0.228641
],
[
-3.064584,
2.102155,
0.421108
],
[
0.152864,
0.363225,
-0.35157
],
[
2.044474,
0.835756,
-0.432194
],
[
-0.183278,
0.128131,
0.964953
],
[
1.913049,
0.246642,
0.470324
],
[
2.583763,
0.862088,
0.309932
],
[
-0.610838,
-1.902853,
-1.844922
],
[
0.710108,
-0.190534,
1.335662
],
[
-1.32033,
-2.925249,
2.472135
],
[
-0.276045,
-1.313555,
0.077581
],
[
5.551997,
-0.703873,
2.463015
],
[
2.051166,
1.066214,
0.999697
],
[
-0.295952,
-0.882807,
-0.953209
],
[
3.862528,
1.097978,
1.322746
],
[
-1.63535,
-1.025924,
-0.726733
],
[
0.0364,
0.271036,
-0.281939
],
[
-1.355297,
2.054747,
-4.192624
],
[
1.389726,
1.035934,
1.181573
],
[
-1.142586,
-0.013,
-0.362098
],
[
1.04848,
-0.450923,
-0.897846
],
[
1.495853,
-0.97162,
-0.939137
]
] |
[] | null | null | null | null | null | null | 8.462358
| 2.894345
| null |
CO_3264108105743674215817251
|
3264108105743674215817251506635366849215552785303357841409663744621976932051413998060177650621296571580397556475172430717768930930730632397492118119179429
|
11969354103835550672486473398019605261757698672198868790065486999423561371479119635029163068016015736067704789301820663626713467796075077511617439674783668
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.00757,
3.05831,
9.25852
],
[
0.93182,
7.61422,
0.4461
],
[
4.32667,
3.99807,
2.65791
],
[
5.08049,
5.65224,
0.171
],
[
0.23028,
-0.47728,
8.98348
],
[
0.18312,
8.91824,
5.61987
],
[
8.91809,
4.93077,
8.88175
],
[
1.1075,
3.90106,
3.11217
],
[
2.98723,
7.97604,
5.54585
],
[
8.31726,
3.00806,
6.70428
],
[
2.69541,
9.63358,
0.26152
],
[
7.36588,
0.83208,
1.12703
],
[
0.26748,
1.65346,
1.23698
],
[
6.60935,
7.15853,
9.08085
],
[
0.92554,
6.86384,
3.61349
],
[
5.56026,
3.71765,
5.51813
],
[
0.79492,
1.92192,
5.40233
],
[
3.85837,
1.08536,
5.46998
],
[
4.37333,
5.91402,
7.45835
],
[
4.78307,
1.02149,
2.36508
],
[
3.63097,
6.8762,
6.40616
],
[
9.63213,
2.1283,
6.29707
],
[
0.88743,
7.52811,
2.08713
],
[
6.31797,
0.52801,
2.34558
],
[
7.92683,
6.2406,
8.63506
],
[
6.21535,
4.61537,
-0.18267
],
[
3.94271,
0.67079,
3.83159
],
[
4.96136,
4.41902,
4.21592
],
[
3.81616,
9.34776,
5.46456
],
[
4.42454,
5.32947,
1.63043
],
[
0.67345,
2.66185,
4.01248
],
[
-0.21027,
7.33839,
4.61131
],
[
-0.06062,
8.86272,
-0.11715
],
[
7.15069,
2.16604,
0.20085
],
[
2.71531,
4.05054,
3.31396
],
[
0.73554,
3.27691,
1.69433
],
[
0.50093,
5.28268,
3.17141
],
[
8.92528,
1.01724,
1.78437
],
[
2.68165,
8.01717,
0.34684
],
[
1.79398,
0.7751,
1.63613
],
[
7.25125,
9.22873,
-0.32671
],
[
3.55778,
5.23662,
8.79727
],
[
5.08065,
4.70332,
6.65975
],
[
9.26289,
8.9499,
6.65175
],
[
4.21876,
0.28783,
1.02763
],
[
0.67629,
6.13917,
-0.00675
],
[
4.60208,
2.61538,
1.86137
],
[
8.7041,
4.4092,
-0.13303
],
[
4.92313,
2.24406,
5.792
],
[
1.53592,
8.49057,
6.01723
],
[
0.02963,
0.34881,
5.0625
],
[
9.08837,
4.3378,
7.38769
],
[
1.67519,
9.04409,
8.46808
],
[
2.42325,
1.89049,
5.91805
],
[
-0.28707,
0.98865,
9.5453
],
[
7.16436,
3.26439,
5.68414
],
[
2.43966,
7.09785,
4.16057
],
[
5.67337,
6.92865,
7.7807
],
[
5.88478,
7.10641,
0.3719
],
[
7.12033,
2.54778,
7.79795
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9341"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7272620351592734209166063
|
7272620351592734209166063537184319144750605403947649840842027845089966956953726007713503677271765394014896251362818216908348589985155976068229762167510640
| 2025-04-16T15:18:28
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.85547
|
[
[
0.164126,
-1.373347,
1.226902
],
[
1.728421,
1.189878,
1.15371
],
[
-2.028531,
5.506419,
0.274427
],
[
-2.033896,
1.957233,
0.276897
],
[
1.615632,
1.258793,
-0.249639
],
[
1.346215,
-1.15003,
-4.800248
],
[
-2.911239,
-0.827645,
3.136924
],
[
2.757129,
-1.262296,
-0.738814
],
[
4.115203,
0.33482,
0.867072
],
[
-1.188539,
-3.057526,
1.28457
],
[
0.033969,
-0.08924,
-1.323592
],
[
5.156943,
-3.14236,
1.660577
],
[
0.45869,
2.160488,
-1.085679
],
[
2.930457,
0.791294,
4.049464
],
[
1.089102,
-1.226336,
2.900377
],
[
1.174926,
1.202325,
-0.233134
],
[
-0.523665,
-0.604433,
3.784026
],
[
3.263087,
-0.273281,
-2.504877
],
[
-0.125806,
-2.014511,
-0.403262
],
[
-2.890379,
0.622879,
-0.908212
],
[
-0.594997,
-0.310626,
-0.472661
],
[
-0.493715,
2.569534,
0.055391
],
[
-0.74842,
0.999459,
-2.990205
],
[
-0.480745,
-1.758116,
1.467544
],
[
-0.13369,
-1.511627,
-0.579208
],
[
-2.077224,
1.508569,
-0.181706
],
[
0.376313,
1.122204,
2.652154
],
[
-0.842431,
-0.864336,
0.996039
],
[
-0.778075,
1.137854,
-1.540783
],
[
-1.393141,
-2.472059,
2.60398
],
[
0.175264,
3.398874,
-3.485264
],
[
-1.804533,
0.630571,
0.219942
],
[
1.329105,
-1.909437,
0.623837
],
[
0.40361,
6.365569,
-3.737298
],
[
0.294232,
-0.572723,
0.196336
],
[
0.168161,
-0.718499,
0.927817
],
[
-0.42894,
-0.979971,
-1.877142
],
[
-5.29221,
-1.372742,
1.034896
],
[
-2.230217,
-1.847809,
-0.312785
],
[
-0.596523,
1.304498,
1.012948
],
[
0.111957,
-1.698466,
0.232889
],
[
1.554887,
-0.825572,
0.124035
],
[
-0.559718,
-0.507563,
-1.373892
],
[
-3.408222,
0.252861,
5.388081
],
[
4.015093,
0.798092,
1.551376
],
[
-0.681206,
0.315537,
-2.118763
],
[
0.281462,
-2.568637,
-0.28601
],
[
0.572691,
0.16937,
-0.153575
],
[
0.667641,
0.936868,
-0.255848
],
[
-0.428892,
-0.287463,
-0.168395
],
[
-2.752292,
-3.620088,
-0.66379
],
[
1.172982,
-0.848792,
-1.492594
],
[
-1.605482,
-0.118386,
-0.397333
],
[
0.880924,
1.574602,
0.889349
],
[
0.200267,
2.006349,
1.239106
],
[
0.759703,
-0.799302,
0.072561
],
[
0.608927,
-0.485724,
0.372143
],
[
-2.076236,
-0.101772,
-2.217057
],
[
-0.133154,
0.883933,
-1.762496
],
[
1.839328,
0.197703,
-3.969752
]
] |
[] | null | null | null | null | null | null | 7.392616
| 2.836041
| null |
CO_5266768018029236285610989
|
52667680180292362856109898707748087503849877216303638009048138044318301817096495861873822805850139688253148778463546586166229393150964232364633450487314
|
11475434297037608143286330999308185448932553192494175616498463621137077021128263632694615571394449492234644749156641704682407618751961799452835032088288459
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.44914,
2.85702,
9.22303
],
[
1.55726,
7.56752,
0.21832
],
[
4.77655,
4.09403,
2.53716
],
[
5.89729,
5.5975,
0.0261
],
[
0.74433,
9.15854,
7.97555
],
[
0.41524,
9.11994,
5.25708
],
[
9.46018,
5.1518,
8.68392
],
[
1.44933,
4.10416,
2.87662
],
[
3.06407,
8.04874,
5.39058
],
[
8.57242,
3.34745,
6.47364
],
[
3.18415,
-0.06082,
0.5695
],
[
7.78738,
0.90608,
0.85936
],
[
0.85144,
1.58978,
0.92854
],
[
7.08919,
7.16498,
9.00355
],
[
1.22214,
7.15146,
3.2495
],
[
5.56026,
3.71765,
5.51813
],
[
0.90503,
1.93592,
5.04931
],
[
3.92642,
0.88867,
5.23259
],
[
4.87919,
6.27677,
7.41382
],
[
5.40573,
1.16674,
2.28344
],
[
3.7808,
7.03831,
6.49407
],
[
-0.2095,
2.29491,
6.30866
],
[
1.07626,
7.63359,
1.80393
],
[
7.00858,
0.9297,
2.256
],
[
8.62078,
6.55741,
8.9623
],
[
6.13859,
3.69942,
9.36178
],
[
4.42983,
0.55981,
3.45422
],
[
5.40776,
4.47451,
4.02317
],
[
4.26851,
9.24896,
5.47258
],
[
5.19102,
5.36862,
1.42701
],
[
1.10723,
3.17964,
4.22912
],
[
0.26854,
7.76147,
4.37603
],
[
0.38566,
8.00206,
9.0352
],
[
7.10156,
1.91728,
-0.01406
],
[
3.1149,
4.25163,
2.69289
],
[
1.11963,
3.24991,
1.44156
],
[
1.0252,
5.55383,
3.54321
],
[
9.46952,
1.31408,
1.22119
],
[
3.19081,
8.142,
0.37802
],
[
1.91649,
0.4773,
1.42541
],
[
7.58572,
9.31804,
-0.53471
],
[
4.32787,
5.83311,
8.90357
],
[
5.26632,
4.79377,
6.75353
],
[
-0.25225,
9.06606,
6.60629
],
[
4.40654,
0.8217,
0.92878
],
[
1.30632,
5.96388,
-0.06561
],
[
5.47312,
2.80866,
2.07328
],
[
9.05806,
4.47141,
-0.29825
],
[
4.75645,
2.24401,
5.70598
],
[
1.87475,
8.8894,
6.02766
],
[
0.29312,
0.55459,
4.69328
],
[
9.07521,
4.76812,
7.16593
],
[
2.52103,
-0.40326,
8.87689
],
[
2.37409,
1.19456,
5.18708
],
[
0.20253,
0.71613,
9.20331
],
[
7.24885,
3.65172,
5.5361
],
[
2.70368,
7.60791,
3.87006
],
[
6.3584,
6.99963,
7.63793
],
[
6.94512,
6.79964,
0.40748
],
[
7.77319,
2.4285,
7.7616
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_679"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7272914732820907847131501
|
7272914732820907847131501563731936828282212665138736682459460378492387745725016550858479223926666935654016429316370727644331620717932520300725594163620587
| 2025-04-16T21:12:08
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.882305
|
[
[
-0.78056,
-0.964244,
-0.095715
],
[
-1.775031,
2.644068,
1.087789
],
[
-0.860216,
1.062302,
0.869005
],
[
2.164514,
0.533344,
-2.686456
],
[
1.751404,
-2.863449,
1.102212
],
[
-6.648894,
1.579023,
-2.90694
],
[
0.875486,
-0.971296,
3.755174
],
[
1.479096,
0.981607,
-1.97392
],
[
-2.554332,
2.98922,
-0.868302
],
[
2.61308,
-2.691222,
3.605226
],
[
0.395393,
-0.013136,
-0.062149
],
[
-0.070811,
-3.597175,
1.682269
],
[
1.088787,
2.432789,
-2.173162
],
[
-0.297795,
2.132963,
3.833316
],
[
-0.073635,
-2.494996,
-0.458141
],
[
1.436948,
-1.113255,
2.004261
],
[
2.875425,
-1.781253,
-0.950831
],
[
2.7568,
1.128162,
-1.7036
],
[
-4.616575,
-0.358097,
-0.962469
],
[
-0.494458,
-2.900369,
0.413609
],
[
2.654116,
-2.462315,
1.506235
],
[
-2.474875,
1.397712,
-0.446635
],
[
0.813249,
-0.847778,
-3.192192
],
[
-0.828168,
0.813662,
-0.122802
],
[
1.414414,
-2.269549,
-1.690954
],
[
-1.935578,
0.160935,
0.24972
],
[
0.601284,
-0.682164,
-1.509195
],
[
0.817708,
-0.080124,
1.323609
],
[
-2.237815,
-3.27809,
1.840607
],
[
-1.8555,
-2.771606,
2.716173
],
[
-0.147194,
0.247339,
0.855902
],
[
-0.0407,
0.272376,
0.552941
],
[
-0.726477,
2.182624,
-1.263468
],
[
-1.305437,
3.579697,
-3.246201
],
[
-3.181197,
-0.757123,
-0.995041
],
[
0.31825,
0.662092,
2.835293
],
[
1.069205,
0.654573,
1.202566
],
[
-2.163392,
-2.007363,
0.252495
],
[
2.505588,
0.080626,
0.389095
],
[
0.211206,
-0.471755,
-0.347989
],
[
0.287522,
1.981468,
1.120914
],
[
-0.847606,
-0.014769,
1.00961
],
[
-0.461529,
0.79398,
-1.528072
],
[
-1.166267,
1.025781,
0.131579
],
[
0.446308,
1.522891,
1.96187
],
[
-1.628809,
-1.550896,
-1.333463
],
[
0.536422,
1.913356,
-2.563854
],
[
3.092006,
2.142096,
-0.573773
],
[
0.268172,
-0.072589,
-1.27908
],
[
9.905089,
-1.242295,
-0.330385
],
[
-0.031816,
-2.311467,
1.245744
],
[
-0.1292,
1.415194,
-1.339733
],
[
-1.676404,
0.325571,
0.442857
],
[
-2.935732,
0.685052,
0.543195
],
[
0.99776,
-0.446078,
1.880598
],
[
-1.857732,
0.416351,
-3.855129
],
[
0.164368,
1.317908,
0.919613
],
[
2.48815,
1.556272,
0.486914
],
[
-0.253346,
0.360426,
-2.212998
],
[
0.04204,
0.017555,
0.856133
]
] |
[] | null | null | null | null | null | null | 9.988155
| 2.908397
| null |
CO_4966797964343559664902125
|
4966797964343559664902125895115054405727921072094458565667520855608176120828118608511178399979953956922162625992847114784485162205911827917132008420340936
|
1780958086292613847191239744019349336232547474933735418979860703065183186951380004138790771630525077754146349807733713229784232834486078577927292553259984
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.38573,
3.29232,
-0.28573
],
[
0.85821,
7.49095,
1.12092
],
[
4.2872,
4.06153,
2.75055
],
[
5.18227,
5.51062,
0.29987
],
[
0.08339,
-0.49073,
9.38222
],
[
0.16578,
8.87933,
5.99101
],
[
9.07251,
5.5879,
-0.46668
],
[
1.16771,
3.91483,
3.33681
],
[
3.03585,
8.02953,
5.68855
],
[
8.31448,
3.30735,
7.00858
],
[
2.58035,
9.53886,
0.56956
],
[
7.57176,
0.72924,
1.47193
],
[
0.36125,
1.53797,
1.74649
],
[
6.8609,
7.63853,
-0.52492
],
[
0.75193,
7.0428,
3.95296
],
[
5.56026,
3.71765,
5.51813
],
[
0.56241,
2.04233,
5.82355
],
[
3.67711,
1.19097,
5.66637
],
[
4.74317,
6.03068,
7.48987
],
[
4.84821,
1.07643,
2.62018
],
[
3.51075,
6.95713,
6.70555
],
[
-0.09837,
2.66099,
7.13454
],
[
0.33441,
7.97702,
2.72161
],
[
6.4473,
0.57307,
2.71062
],
[
8.27874,
6.98674,
-0.29131
],
[
6.04605,
4.20654,
-0.26531
],
[
3.99628,
1.13454,
4.06091
],
[
5.39491,
4.20037,
3.96494
],
[
4.16832,
-0.34546,
5.94199
],
[
4.43662,
5.32107,
1.65633
],
[
0.55556,
2.86713,
4.40996
],
[
9.72627,
7.47774,
4.73296
],
[
0.18645,
8.52942,
0.04728
],
[
7.20909,
2.02398,
0.74932
],
[
2.91249,
4.23813,
3.62002
],
[
0.86377,
3.13776,
1.78488
],
[
0.43159,
5.40489,
3.42547
],
[
9.04668,
1.19623,
2.19951
],
[
2.35989,
7.94698,
0.93514
],
[
1.6887,
0.68304,
2.12294
],
[
7.23467,
9.16951,
-0.08444
],
[
4.04456,
5.37478,
8.79666
],
[
5.39176,
4.80927,
6.72382
],
[
9.41746,
8.69928,
7.07066
],
[
4.23095,
0.05245,
1.35038
],
[
0.54204,
5.99933,
0.70993
],
[
4.44433,
2.55622,
2.24362
],
[
8.29676,
4.36893,
0.45619
],
[
4.73639,
2.42204,
6.18932
],
[
1.54166,
8.67082,
6.47116
],
[
-0.05726,
0.55653,
5.59073
],
[
8.93448,
4.4325,
8.00828
],
[
1.83307,
-0.43411,
9.46424
],
[
2.25576,
1.71564,
6.05861
],
[
9.8341,
1.35488,
-0.32082
],
[
7.25449,
3.55795,
5.93173
],
[
2.36714,
7.16037,
4.37075
],
[
5.71521,
7.14534,
7.97064
],
[
6.07455,
6.83814,
0.75139
],
[
7.45745,
2.35002,
8.08916
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5461"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7293903399761720566580296
|
7293903399761720566580296683667738518465751856999156872245265936766914765376457230682646143390824828703766991868560155919731430596978169242910487458422847
| 2025-04-16T16:32:22
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.455922
|
[
[
-1.00696,
3.896907,
-4.388523
],
[
-2.263746,
0.459609,
-5.252975
],
[
-2.108355,
2.653016,
-0.785092
],
[
-1.583853,
-2.745366,
1.344278
],
[
0.755938,
1.846269,
0.869468
],
[
-1.841142,
3.275416,
-2.641736
],
[
4.420612,
5.465448,
-6.272555
],
[
2.201497,
-2.085991,
0.486096
],
[
1.41181,
-1.03731,
-1.107479
],
[
-1.845136,
-1.106175,
1.867253
],
[
-1.559741,
-1.096507,
-1.330266
],
[
1.620301,
-0.112205,
2.063136
],
[
-3.237945,
-2.214009,
0.643962
],
[
0.364151,
2.100477,
-1.1723
],
[
-0.682835,
2.818909,
0.055152
],
[
1.775755,
-0.20185,
-2.91522
],
[
0.781149,
3.712265,
1.211302
],
[
-2.195487,
1.095152,
0.900667
],
[
-0.944035,
-4.13574,
-0.83989
],
[
-1.393696,
-1.520321,
-2.176715
],
[
-0.867426,
0.765695,
-1.283494
],
[
1.853545,
-0.718561,
-1.859851
],
[
-0.918593,
-0.348179,
4.80177
],
[
-0.052891,
1.704582,
-1.669133
],
[
0.634485,
-1.677794,
0.811532
],
[
0.568977,
2.359258,
-0.942709
],
[
1.601496,
-0.31775,
-0.392139
],
[
0.434789,
-1.073411,
1.953418
],
[
-0.765504,
-0.505801,
-0.517747
],
[
-1.992176,
-1.870882,
0.741143
],
[
-1.162249,
0.920849,
-0.900367
],
[
2.465864,
-1.905386,
-0.674974
],
[
0.62199,
-5.02296,
3.592837
],
[
0.236078,
-5.971082,
3.79352
],
[
-1.058851,
1.121004,
-0.071597
],
[
-1.220947,
2.227324,
0.296597
],
[
0.870533,
-1.913767,
1.018871
],
[
0.633052,
2.398578,
-0.571988
],
[
2.398339,
0.433046,
0.378747
],
[
1.809796,
-1.49201,
-0.627937
],
[
-1.72628,
-1.807387,
0.12701
],
[
-0.911812,
0.350833,
1.239669
],
[
-0.371255,
0.345861,
-0.48298
],
[
-2.036272,
-0.056769,
0.864211
],
[
0.166943,
0.364047,
1.924787
],
[
-2.230373,
0.012353,
0.254188
],
[
1.289439,
-2.515861,
-0.009194
],
[
-1.715403,
-3.518451,
3.304796
],
[
1.435422,
1.69049,
1.36504
],
[
0.183303,
-0.551417,
1.415539
],
[
-1.266617,
-3.356184,
-1.024449
],
[
0.367469,
1.933066,
3.251924
],
[
1.879618,
1.061618,
1.15164
],
[
0.368362,
-0.702576,
0.542081
],
[
0.688988,
0.845953,
-0.867367
],
[
-1.665671,
-1.017379,
-0.119735
],
[
0.813434,
0.651327,
0.934734
],
[
3.035347,
2.358926,
1.986516
],
[
2.404833,
2.792354,
-2.489815
],
[
0.520248,
0.943356,
-1.811404
]
] |
[] | null | null | null | null | null | null | 9.42114
| 3.008109
| null |
CO_8201811784588434367725778
|
8201811784588434367725778755092465013730535913508119774827859677411658256017451756804231602687844565216555205338886346041900191187946480133359837236643505
|
11811912175164560814479795291199993459720622073985531480757590525807357177305684452987808289640525275512999283830552050574861264587422506453636926404055205
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.65805,
3.591,
-0.37695
],
[
1.19431,
7.85543,
-0.02646
],
[
4.49129,
4.37185,
2.67787
],
[
5.46385,
5.7276,
0.08883
],
[
0.15237,
-0.09549,
8.48232
],
[
0.30561,
8.83742,
5.15116
],
[
8.89054,
5.12574,
8.68149
],
[
1.11425,
4.16255,
2.96621
],
[
3.00075,
7.88809,
5.04927
],
[
8.4497,
3.20526,
6.54971
],
[
2.89572,
0.51654,
0.2089
],
[
7.57202,
0.79579,
0.94125
],
[
0.39884,
1.69976,
1.14401
],
[
6.5967,
7.2447,
9.03383
],
[
0.71236,
7.10346,
2.94204
],
[
5.56026,
3.71765,
5.51813
],
[
0.90279,
1.92765,
5.30134
],
[
3.92143,
0.98519,
4.83461
],
[
4.53864,
6.16556,
7.2837
],
[
5.00254,
1.44065,
2.12214
],
[
3.62111,
6.74742,
6.09386
],
[
9.66756,
2.23663,
6.14537
],
[
0.63672,
7.82891,
1.41484
],
[
6.43374,
0.56578,
2.25475
],
[
7.89829,
6.48629,
8.44211
],
[
6.13317,
4.218,
-0.16109
],
[
3.80662,
0.96441,
3.19398
],
[
5.17934,
4.63236,
4.10143
],
[
4.05581,
9.195,
4.86692
],
[
4.96993,
5.64778,
1.66976
],
[
0.94237,
3.31955,
4.40892
],
[
9.53488,
7.87316,
3.63926
],
[
-0.17411,
8.37235,
8.71032
],
[
7.39948,
2.38097,
0.45939
],
[
2.8201,
4.18525,
2.82295
],
[
0.56664,
3.10094,
1.85275
],
[
0.27512,
5.58481,
2.67628
],
[
9.14124,
0.58539,
1.5231
],
[
2.55574,
8.63815,
-0.16322
],
[
1.89666,
1.22385,
1.32217
],
[
7.4215,
9.42947,
-0.73105
],
[
4.08931,
5.49187,
8.71477
],
[
5.16844,
4.66629,
6.75113
],
[
9.70804,
-0.34275,
6.58522
],
[
4.43573,
0.92817,
0.46288
],
[
0.58439,
5.77789,
9.27596
],
[
4.92871,
3.05317,
1.93052
],
[
8.74954,
4.84245,
-0.08835
],
[
5.05225,
2.11369,
5.12857
],
[
1.70471,
8.44263,
5.73359
],
[
0.58934,
0.51252,
4.77892
],
[
9.09134,
4.56647,
7.05216
],
[
1.77102,
0.17869,
8.59061
],
[
2.57276,
1.77685,
5.47769
],
[
9.46625,
0.97098,
9.14689
],
[
7.28095,
3.65245,
5.4949
],
[
2.23136,
7.19405,
3.61984
],
[
5.5405,
7.26493,
7.67788
],
[
6.32667,
7.01975,
0.46388
],
[
7.62309,
2.56649,
8.00355
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1942"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7293675476131598613658443
|
7293675476131598613658443509865611174353975825052855134723695667075376459994454593209839512188814085316700133033394452818105703113801701822080153418815467
| 2025-04-16T18:40:35
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.86223
|
[
[
4.003366,
-1.112271,
-3.562762
],
[
-0.287957,
-1.386433,
-0.139386
],
[
-3.505959,
0.04773,
0.233091
],
[
2.539819,
2.060504,
-2.715555
],
[
2.310876,
-3.90864,
1.073579
],
[
2.823675,
-1.427732,
0.172008
],
[
2.942567,
0.143043,
0.09982
],
[
3.035828,
-0.290706,
-0.148391
],
[
0.378512,
0.984715,
1.408524
],
[
-1.771977,
4.851544,
-0.266116
],
[
-4.373345,
-2.538972,
-0.158655
],
[
-1.10803,
5.113399,
0.393723
],
[
-0.050807,
-1.638044,
0.490538
],
[
-1.717375,
1.925675,
-3.651579
],
[
2.841553,
-3.860675,
-0.402529
],
[
-1.085456,
-0.508317,
0.645727
],
[
1.818104,
-0.557662,
-0.621856
],
[
-0.169473,
3.808223,
0.771851
],
[
4.82084,
-3.371672,
2.463596
],
[
-3.034558,
-0.603247,
0.442954
],
[
-2.138911,
1.76243,
-2.13406
],
[
3.522938,
-3.45295,
-0.260261
],
[
-0.596063,
0.167542,
-2.222453
],
[
2.340361,
-1.701511,
0.880702
],
[
3.868559,
-2.653807,
0.005183
],
[
-2.678206,
3.364923,
-0.489497
],
[
0.748294,
0.224616,
0.470834
],
[
2.026129,
0.668882,
-0.371348
],
[
-0.241629,
-2.315011,
-0.126533
],
[
-1.215306,
-0.51122,
1.290163
],
[
-1.270562,
0.650551,
-1.841021
],
[
-1.62292,
0.385528,
0.563078
],
[
0.478126,
1.446295,
-2.772513
],
[
1.153022,
-0.915086,
1.17841
],
[
1.74391,
-0.421008,
-1.475209
],
[
0.023181,
-0.501433,
-0.346945
],
[
-1.078026,
2.861384,
0.795285
],
[
-0.68337,
-0.756602,
-2.090222
],
[
-1.679196,
2.237923,
-0.421304
],
[
1.099028,
3.193337,
-2.574013
],
[
0.545582,
-3.287318,
0.317245
],
[
1.070061,
-1.066297,
3.261225
],
[
-1.502609,
3.345862,
2.719259
],
[
-1.254697,
0.030971,
0.13466
],
[
1.748566,
1.02382,
0.541009
],
[
-1.628751,
0.584156,
-0.211155
],
[
-0.928332,
0.59629,
0.468422
],
[
-1.609473,
2.440666,
0.938297
],
[
1.332,
-0.224284,
0.082009
],
[
0.117609,
1.056676,
-0.315022
],
[
0.431326,
0.528573,
-0.078758
],
[
-1.254667,
0.205637,
1.03074
],
[
-1.256238,
0.737724,
1.364474
],
[
-0.453807,
-2.227191,
-0.958692
],
[
0.28098,
1.316289,
3.572
],
[
-1.198975,
-1.358852,
-1.600052
],
[
-1.62109,
-0.123842,
-0.194799
],
[
-0.903,
-1.026291,
-0.472123
],
[
-3.28052,
-2.733554,
1.609477
],
[
-2.806639,
-1.27481,
3.158272
]
] |
[] | null | null | null | null | null | null | 6.377929
| 2.943005
| null |
CO_6568665064938768663822986
|
6568665064938768663822986516997467337063916806528705695812696832374076021197135586330757184854727004737399458176286700652851209502242004435349817447115153
|
938023822026461288870040961085736163934703876307043932611684147711334038889190483218834804346240743364646281645741629227369302918106086229256366566655440
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.97974,
3.42494,
-0.20832
],
[
0.65896,
7.76476,
1.01227
],
[
3.94177,
4.14693,
2.79034
],
[
4.67075,
5.59969,
0.25886
],
[
-0.13515,
-0.30212,
9.43318
],
[
-0.30372,
9.04253,
5.97693
],
[
8.42037,
5.07315,
9.254
],
[
0.73175,
4.11978,
3.65933
],
[
2.48021,
8.12363,
5.51018
],
[
8.07828,
3.34678,
7.07021
],
[
2.53785,
9.60936,
0.60283
],
[
7.35324,
0.73271,
1.47343
],
[
0.14839,
1.66584,
1.8146
],
[
6.52005,
7.81576,
-0.38005
],
[
0.24816,
7.28016,
3.87824
],
[
5.56026,
3.71765,
5.51813
],
[
0.49067,
2.18053,
6.08792
],
[
3.46023,
1.268,
5.40139
],
[
4.23067,
6.26878,
7.27419
],
[
4.63484,
1.39521,
2.4336
],
[
3.52234,
7.09368,
6.21012
],
[
9.26963,
2.50996,
6.67324
],
[
0.0281,
8.01253,
2.52532
],
[
6.17991,
1.23194,
2.57854
],
[
7.28034,
6.2788,
9.17189
],
[
5.70435,
4.21941,
0.17504
],
[
3.602,
1.11189,
3.74064
],
[
4.91823,
3.93899,
4.01519
],
[
3.33057,
-0.16567,
6.04942
],
[
4.01327,
5.38267,
1.6776
],
[
0.4401,
3.41604,
5.08078
],
[
9.2315,
7.77216,
4.59548
],
[
9.69703,
8.74701,
-0.19012
],
[
6.88668,
1.95384,
0.33726
],
[
2.39495,
4.28777,
3.58027
],
[
0.38121,
3.15761,
2.37791
],
[
0.1301,
5.58007,
3.55305
],
[
8.76812,
1.09808,
2.29017
],
[
2.35858,
7.89418,
0.9252
],
[
1.28681,
0.35464,
2.28077
],
[
6.80395,
9.40555,
-0.06643
],
[
3.48797,
5.4802,
8.5343
],
[
4.9282,
4.91984,
6.32817
],
[
9.13115,
9.21205,
7.08424
],
[
4.08381,
0.26499,
1.32877
],
[
0.26823,
6.23352,
0.45585
],
[
4.23799,
2.83345,
1.81644
],
[
8.52058,
4.08635,
0.03168
],
[
4.68188,
2.28915,
5.84856
],
[
1.1365,
8.2585,
6.43732
],
[
-0.02433,
0.63008,
5.66636
],
[
8.87322,
4.68396,
7.70322
],
[
1.6048,
-0.50076,
9.47613
],
[
2.17678,
2.21642,
6.27308
],
[
9.84912,
1.60318,
-0.31113
],
[
7.2021,
3.94329,
5.79505
],
[
1.95569,
7.51909,
4.11482
],
[
5.32138,
7.35229,
8.06026
],
[
5.673,
7.01161,
0.64713
],
[
6.94626,
2.76112,
7.96455
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4002"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7296124212041573645056595
|
7296124212041573645056595261193669880022778392602352588244122636181891995920010050308690889027604549970495955575650671587418383689718806554698923825191853
| 2025-04-16T18:21:24
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.829027
|
[
[
-0.866394,
1.993783,
-0.580231
],
[
2.313442,
-3.366961,
1.868909
],
[
-2.180786,
1.481306,
2.16616
],
[
1.619024,
0.208156,
3.290943
],
[
-2.295037,
-1.119167,
-2.319052
],
[
3.245555,
0.60895,
1.140831
],
[
1.220257,
0.379988,
-0.732096
],
[
2.070148,
0.978014,
-4.393599
],
[
2.576911,
0.148815,
2.376676
],
[
-5.256602,
0.925234,
-0.877449
],
[
1.716211,
1.753046,
-1.285738
],
[
-1.290347,
-0.763491,
-0.962288
],
[
-6.341207,
4.378671,
2.617066
],
[
1.749439,
0.173344,
1.642147
],
[
2.337414,
0.911916,
0.19693
],
[
3.805827,
2.444013,
-3.744158
],
[
0.918271,
-1.337478,
1.170993
],
[
1.920103,
-2.005292,
-1.333303
],
[
0.306335,
-1.254389,
-3.655002
],
[
0.625692,
2.117939,
0.895383
],
[
-1.546068,
3.034504,
-0.812038
],
[
2.901518,
-2.59211,
-2.018701
],
[
0.131494,
0.154441,
2.421613
],
[
-1.608949,
-0.784404,
1.157193
],
[
-0.364899,
-3.54469,
2.679381
],
[
1.58477,
-1.42264,
-0.014191
],
[
1.594487,
0.587853,
0.089467
],
[
-0.992979,
-0.769585,
-3.241007
],
[
-2.174424,
-0.332473,
2.258502
],
[
0.722922,
-2.197497,
0.081251
],
[
-1.180278,
-3.781737,
4.665968
],
[
-3.037081,
-1.02078,
-1.274048
],
[
-1.526073,
4.348189,
-3.555116
],
[
-0.08936,
1.12943,
-0.969056
],
[
1.608201,
-2.360266,
-1.594826
],
[
0.109453,
0.288085,
-0.140039
],
[
-0.59235,
0.126991,
-0.57463
],
[
1.057974,
0.063744,
-0.871188
],
[
-0.734421,
-0.201697,
0.268493
],
[
3.226039,
-2.682453,
1.202736
],
[
0.694456,
2.712961,
1.387613
],
[
-2.999664,
-1.921459,
-0.801367
],
[
-1.192049,
3.904502,
4.569681
],
[
0.968182,
-0.425885,
1.080399
],
[
-0.620865,
-2.059873,
-1.914388
],
[
-0.98996,
-2.011764,
-0.744235
],
[
-0.420972,
2.375402,
0.770897
],
[
-0.519868,
0.739496,
-3.534712
],
[
-0.574303,
-2.589557,
-0.379277
],
[
1.279935,
0.640052,
-0.449813
],
[
-0.396618,
2.131413,
1.268278
],
[
-0.075056,
1.064572,
2.354617
],
[
1.015901,
-0.616654,
1.862851
],
[
-2.22219,
0.564567,
-1.789919
],
[
1.43136,
-0.225075,
0.128549
],
[
-0.564014,
-1.575129,
0.525209
],
[
-3.356165,
-1.102778,
-1.872725
],
[
-1.364465,
1.369048,
-2.882506
],
[
2.735331,
1.394171,
-0.223751
],
[
-0.066983,
-1.088601,
3.402159
]
] |
[] | null | null | null | null | null | null | 8.138348
| 3.100841
| null |
CO_9480487914028861919561975
|
9480487914028861919561975717901062830417252266023530627190769300750257774144262507886172235185029749859457808561105444281765383593266339014942696433257646
|
13360915949302344728865880871720516344980977038083726769933460368262224599226973801304685304870300942471120773272281807579932795152816518419496115140752388
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.87756,
2.84209,
9.08447
],
[
0.68274,
8.0772,
0.20289
],
[
4.29651,
4.25825,
2.43886
],
[
4.85724,
5.46016,
-0.35301
],
[
0.15217,
0.12874,
8.81012
],
[
-0.00533,
9.35631,
5.3464
],
[
8.48547,
5.38932,
8.79267
],
[
1.1427,
4.46365,
3.10685
],
[
2.74733,
8.24177,
5.12956
],
[
8.46767,
3.63656,
6.49935
],
[
2.62147,
0.11163,
0.53659
],
[
7.50076,
0.81848,
1.12489
],
[
0.37442,
1.90783,
1.18359
],
[
6.32059,
7.16561,
9.03288
],
[
0.70548,
7.44337,
3.16942
],
[
5.56026,
3.71765,
5.51813
],
[
0.83611,
2.41605,
5.4168
],
[
3.63119,
1.43601,
5.39359
],
[
4.37052,
6.27832,
7.15515
],
[
4.70664,
1.31272,
2.37527
],
[
3.47203,
6.86264,
5.95308
],
[
-0.22188,
2.95392,
6.57433
],
[
0.34054,
8.19464,
1.75761
],
[
6.40481,
1.17029,
2.29822
],
[
7.7717,
6.89523,
8.2297
],
[
5.25081,
3.5926,
9.02602
],
[
3.60182,
1.43527,
3.67967
],
[
5.16277,
4.20989,
3.95005
],
[
4.00385,
-0.23131,
5.40094
],
[
4.17744,
5.41442,
1.17464
],
[
1.03446,
3.66206,
4.39628
],
[
-0.11539,
8.12161,
4.37412
],
[
-0.38325,
8.59275,
9.27655
],
[
7.17439,
1.94786,
-0.05494
],
[
2.71135,
4.96781,
3.10746
],
[
0.61294,
3.39114,
1.90826
],
[
0.34992,
5.87131,
3.2333
],
[
9.01047,
1.13824,
1.65041
],
[
2.32641,
8.30018,
0.00932
],
[
1.66113,
1.14724,
1.35257
],
[
7.00236,
9.046,
-0.0274
],
[
3.71407,
5.90352,
8.56855
],
[
4.91491,
4.92309,
6.22558
],
[
9.32586,
-0.00454,
6.89812
],
[
4.04457,
0.39945,
1.27247
],
[
0.27231,
6.57195,
-0.07308
],
[
4.5184,
2.78713,
1.67195
],
[
8.2872,
4.60046,
-0.01159
],
[
4.85892,
2.39016,
5.98746
],
[
1.4138,
8.69079,
6.02306
],
[
0.41449,
0.83971,
4.83072
],
[
8.9992,
4.90807,
7.26887
],
[
1.77481,
0.1619,
8.83971
],
[
2.35526,
2.02488,
6.22261
],
[
9.4295,
1.35208,
9.1646
],
[
7.32017,
4.08087,
5.33145
],
[
2.42057,
7.82546,
3.62855
],
[
5.43435,
7.32422,
7.76146
],
[
6.01313,
6.55234,
0.06471
],
[
7.28776,
2.86957,
7.39937
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8081"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7293779530477931514340276
|
7293779530477931514340276954227905521432322235371237497854124900048690008661754728649873940245428121735065510089975918048320020437832710573130552863156384
| 2025-04-16T21:14:40
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.740994
|
[
[
-2.884579,
0.287404,
-0.514439
],
[
1.7358,
-1.657991,
-1.160371
],
[
0.791299,
-0.840599,
-3.972192
],
[
1.831345,
-0.240173,
1.736753
],
[
-2.579751,
0.427252,
-1.634224
],
[
1.368088,
-0.43956,
1.96266
],
[
0.911167,
-1.808964,
2.252642
],
[
-2.219238,
0.502934,
0.966692
],
[
-4.56483,
7.131786,
-4.326229
],
[
0.538997,
-0.793583,
-0.092308
],
[
-5.184499,
-0.149949,
-0.399286
],
[
1.313388,
-0.724293,
-3.123177
],
[
2.141473,
3.303405,
-2.409382
],
[
-2.628749,
-7.409081,
-2.251654
],
[
-1.423585,
2.696671,
5.027705
],
[
-1.539639,
1.379291,
-2.649981
],
[
-3.93126,
-2.945548,
1.954001
],
[
-1.146944,
-2.356741,
-1.478372
],
[
2.817501,
-4.331634,
2.928373
],
[
-0.194188,
-0.688633,
-0.920058
],
[
-1.923569,
0.80121,
-0.568074
],
[
-0.698168,
-0.927868,
-1.236772
],
[
-0.06568,
1.285938,
-2.066213
],
[
-1.073804,
-0.005402,
3.537996
],
[
0.017757,
0.903497,
0.141586
],
[
-1.469083,
-0.650624,
0.287201
],
[
-0.072174,
-0.177781,
1.161211
],
[
3.322893,
0.198595,
6.366847
],
[
0.612943,
1.097832,
1.527135
],
[
1.016507,
0.703484,
-1.575637
],
[
-0.23891,
0.58215,
-1.32041
],
[
1.278412,
-2.058745,
-1.975059
],
[
1.126222,
0.411271,
0.011218
],
[
1.057907,
0.542496,
-0.703026
],
[
0.146785,
-0.204122,
0.808804
],
[
-1.519476,
-4.056759,
-1.80752
],
[
-0.623321,
-1.125104,
-0.808284
],
[
-3.103674,
0.588598,
-0.074763
],
[
-2.067491,
-1.498793,
1.495496
],
[
1.925274,
-1.932523,
-0.981103
],
[
2.629039,
6.260877,
1.655567
],
[
1.115915,
1.154093,
-0.683927
],
[
0.220831,
-0.196783,
0.686882
],
[
-0.042966,
1.630411,
-0.633141
],
[
5.081763,
1.777966,
2.66327
],
[
1.877482,
2.691686,
2.949354
],
[
-0.513384,
0.709781,
-1.155176
],
[
1.887482,
3.285488,
-0.402566
],
[
1.641592,
1.461369,
0.541646
],
[
2.478585,
-2.3512,
-0.093089
],
[
1.643914,
2.273667,
1.106448
],
[
-2.865854,
-1.426471,
-4.403098
],
[
-0.374288,
-0.068278,
0.868966
],
[
1.47321,
-0.475135,
-0.138428
],
[
-0.740584,
-0.474884,
1.667103
],
[
2.343976,
-1.014478,
1.585584
],
[
0.550093,
0.012934,
1.022084
],
[
-0.124844,
0.106627,
-0.343491
],
[
-0.771752,
-0.217467,
0.425137
],
[
-0.311474,
-1.013685,
-1.432913
]
] |
[] | null | null | null | null | null | null | 9.508749
| 3.011275
| null |
CO_5714777002642291653766309
|
571477700264229165376630973742549292628782685290952298814338830384905287989785663503103624416381987060417156085427862295457160370717793254888981313978871
|
1749753329165792986491933813497746335878287419846720741183736553358956766378506562631368739498851607062731266654265996853001935833306807748033752276122435
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.62145,
3.55625,
-0.2449
],
[
0.97705,
7.81056,
0.21852
],
[
4.18741,
4.17145,
2.69591
],
[
4.9988,
5.64373,
0.07105
],
[
0.31103,
-0.28103,
8.94566
],
[
0.05959,
9.0027,
5.34403
],
[
8.73299,
5.28718,
9.06217
],
[
1.18541,
4.00427,
3.29006
],
[
3.04386,
7.74036,
5.30434
],
[
8.35057,
3.48923,
6.86593
],
[
2.80825,
0.27912,
0.46162
],
[
7.54112,
0.85168,
1.52599
],
[
0.25356,
1.70655,
1.47208
],
[
6.81548,
7.97024,
-0.47883
],
[
0.99335,
6.90593,
3.2376
],
[
5.56026,
3.71765,
5.51813
],
[
0.82967,
2.15255,
5.73279
],
[
3.74587,
1.04825,
5.28332
],
[
4.46494,
6.20218,
7.39459
],
[
4.74447,
1.22935,
2.34558
],
[
3.4202,
6.76331,
6.42462
],
[
-0.09865,
2.90669,
6.95013
],
[
0.76179,
7.30784,
1.7664
],
[
6.28315,
0.69356,
2.42112
],
[
8.11967,
7.01285,
-0.52673
],
[
6.33724,
4.64019,
-0.25596
],
[
3.75466,
1.00099,
3.59407
],
[
5.16731,
4.37736,
3.83574
],
[
3.97243,
9.09666,
4.86792
],
[
4.11667,
5.19474,
1.42812
],
[
0.76955,
3.14189,
4.56182
],
[
9.71106,
7.83166,
3.86952
],
[
-0.01728,
8.96734,
-0.35582
],
[
7.30651,
2.26167,
0.72888
],
[
2.721,
4.07006,
3.17373
],
[
0.51878,
3.44197,
1.97989
],
[
0.6131,
5.46453,
3.74958
],
[
9.21228,
0.70957,
1.93061
],
[
2.53066,
8.42358,
-0.14175
],
[
1.76105,
1.14593,
1.61492
],
[
6.91737,
9.37658,
-0.0563
],
[
3.6809,
5.30867,
8.64949
],
[
5.03052,
4.94833,
6.42579
],
[
9.61292,
8.70536,
6.67164
],
[
4.21389,
0.45252,
0.93108
],
[
0.27972,
5.82839,
9.3211
],
[
4.80455,
2.77774,
2.08075
],
[
8.82591,
4.46664,
0.18673
],
[
4.80136,
2.2115,
5.65377
],
[
1.65376,
8.84317,
5.65292
],
[
9.79088,
0.63603,
4.92611
],
[
8.93033,
4.8318,
7.58736
],
[
1.93689,
0.09275,
8.83269
],
[
2.33376,
1.65173,
5.96985
],
[
-0.27579,
1.1555,
9.63416
],
[
7.17198,
3.71149,
5.58441
],
[
2.52417,
7.15644,
3.80199
],
[
5.61768,
7.221,
7.94101
],
[
5.78282,
7.07161,
0.44492
],
[
7.53446,
2.71982,
8.0926
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2488"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7294620160014994688547206
|
72946201600149946885472062183549777584815448829439946002850420792576077903987907987029222255370313331042432291534891274396354931023758128580209550909219
| 2025-04-16T21:57:13
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.226725
|
[
[
0.547755,
1.928522,
1.350498
],
[
3.543868,
3.562328,
1.431521
],
[
-0.299572,
0.383133,
0.781771
],
[
1.365431,
-1.069037,
-1.97935
],
[
-0.212944,
2.998342,
-2.069803
],
[
-0.606699,
1.271516,
3.141473
],
[
-3.904754,
-2.840737,
-1.526979
],
[
-3.007369,
-0.985693,
0.08404
],
[
2.157267,
1.486475,
0.74796
],
[
-0.558507,
-2.020129,
-2.297014
],
[
0.544001,
-1.453431,
-0.670814
],
[
2.615382,
-0.80828,
-2.34405
],
[
-2.766476,
-1.234123,
0.455805
],
[
0.394696,
1.556799,
1.121778
],
[
-1.598665,
0.124004,
0.942714
],
[
1.077837,
-5.008891,
-3.549822
],
[
-1.989938,
-0.700979,
0.53418
],
[
-2.217535,
6.152504,
-1.567997
],
[
-0.520403,
-0.798011,
-2.134436
],
[
1.594902,
-0.373884,
-0.095993
],
[
1.012296,
-1.548959,
0.692732
],
[
-0.291015,
-0.730526,
0.666475
],
[
-1.077807,
0.544689,
-0.065397
],
[
-1.229138,
1.082818,
0.623369
],
[
1.309829,
-0.5264,
-0.181551
],
[
0.059865,
0.619065,
-2.21752
],
[
0.504546,
0.164299,
-1.103707
],
[
-0.124637,
0.027666,
-1.055105
],
[
-0.271103,
-5.877833,
2.242284
],
[
-2.505842,
1.179995,
2.429124
],
[
1.122147,
1.254661,
-2.327027
],
[
1.390195,
-1.125369,
0.471301
],
[
-1.18407,
-4.4227,
1.987956
],
[
-1.65331,
0.016431,
-0.996676
],
[
0.997099,
0.679932,
0.160674
],
[
1.269406,
1.593658,
2.502949
],
[
-0.170201,
1.090165,
-1.17896
],
[
-0.839756,
0.264705,
-0.040151
],
[
-2.105205,
0.367848,
1.258951
],
[
2.041812,
-0.991714,
0.332205
],
[
0.090168,
0.610628,
-0.019805
],
[
1.010885,
-0.107268,
2.122788
],
[
-2.373049,
4.442141,
3.551073
],
[
-0.355747,
-0.622358,
-0.887953
],
[
0.774294,
-0.231136,
0.431321
],
[
1.307961,
-2.034557,
-1.797372
],
[
1.457805,
-1.601247,
0.550116
],
[
-1.654455,
0.510497,
-3.825121
],
[
1.20109,
1.280186,
0.03118
],
[
-2.16503,
0.454109,
-2.46991
],
[
1.690278,
-0.419604,
0.912644
],
[
0.569037,
2.771173,
3.972736
],
[
-1.558925,
0.909267,
-1.594697
],
[
2.874615,
-1.042119,
1.559023
],
[
1.044704,
0.039652,
-2.240602
],
[
-0.419565,
-0.715826,
1.24082
],
[
1.063575,
-0.703111,
-0.308876
],
[
0.73505,
1.793536,
1.350734
],
[
-0.461514,
-1.029201,
-1.225501
],
[
0.738414,
-0.150348,
2.094653
]
] |
[] | null | null | null | null | null | null | 6.725279
| 2.648123
| null |
CO_3199401444162483557446860
|
3199401444162483557446860503338345540192567510914683253693145508623243568255370939215159134988650715078777780870213257667805815555634510076961616711861875
|
2478419810951536571448249624097295619266737916517214829382205875906230573285497861073957285148742176285079808240383847821184977804196530596703491185036570
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.55444,
3.56879,
-0.44242
],
[
0.89504,
7.70387,
0.32574
],
[
4.18001,
4.11457,
2.62527
],
[
5.15513,
5.7933,
0.20982
],
[
0.2223,
-0.1582,
9.06423
],
[
0.06556,
9.05872,
5.41094
],
[
8.86845,
5.28113,
8.941
],
[
1.0835,
3.99489,
3.17327
],
[
2.73402,
8.07163,
5.3863
],
[
8.24703,
3.51492,
6.69376
],
[
2.52941,
0.08288,
0.90913
],
[
7.38789,
0.92317,
1.44101
],
[
0.22536,
1.769,
1.5507
],
[
6.40649,
7.28148,
9.22324
],
[
0.70943,
7.01153,
3.44708
],
[
5.56026,
3.71765,
5.51813
],
[
0.49764,
2.09348,
5.43783
],
[
3.70317,
1.13195,
5.3093
],
[
4.44888,
6.04785,
7.34217
],
[
4.53026,
1.41689,
2.29058
],
[
3.54714,
7.03774,
6.32023
],
[
9.68354,
2.8228,
6.2584
],
[
0.70026,
7.26013,
1.8716
],
[
6.16082,
0.96667,
2.45587
],
[
8.19164,
7.03683,
-0.63183
],
[
6.27157,
4.49934,
0.08352
],
[
3.80587,
1.28341,
3.7028
],
[
5.08836,
4.0446,
3.97923
],
[
3.70294,
9.41764,
4.96772
],
[
4.68158,
5.23174,
1.58738
],
[
0.18848,
3.03337,
4.20547
],
[
9.54781,
7.88514,
3.91725
],
[
0.19653,
9.02504,
-0.37617
],
[
7.61689,
2.34848,
0.62422
],
[
2.64807,
4.16534,
3.18771
],
[
0.58544,
3.32284,
1.68125
],
[
0.55001,
5.42654,
3.81758
],
[
8.97592,
0.88493,
2.00347
],
[
2.5273,
8.17902,
0.20464
],
[
1.47064,
0.82722,
1.94125
],
[
7.05326,
9.38306,
-0.1835
],
[
3.76045,
5.41225,
8.6758
],
[
4.9911,
4.71648,
6.47393
],
[
9.58386,
-0.34155,
7.19713
],
[
4.06104,
0.38337,
1.16872
],
[
0.33229,
5.84278,
9.46388
],
[
4.09041,
2.86068,
1.61238
],
[
8.93206,
4.56675,
0.1381
],
[
4.75707,
2.18251,
5.93374
],
[
1.55717,
8.61163,
6.33477
],
[
9.66249,
0.59439,
4.79488
],
[
8.71102,
4.91038,
7.21751
],
[
1.872,
0.04244,
9.31754
],
[
2.05142,
1.79468,
5.4045
],
[
9.81045,
1.51942,
-0.3699
],
[
7.21985,
3.72278,
5.3671
],
[
2.09677,
7.65141,
3.97773
],
[
5.81029,
6.80425,
7.72835
],
[
5.83728,
7.26404,
0.53739
],
[
7.19155,
2.79932,
7.77641
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3072"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7295132863067740134740096
|
7295132863067740134740096164120960264021614345109677805929886791740208175677588405053191641056585828740851899755843705041212617208527631899420184630472461
| 2025-04-16T21:43:25
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.20892
|
[
[
4.081589,
-0.849317,
-1.596249
],
[
1.494543,
-2.726198,
-2.300014
],
[
2.658667,
-2.320762,
0.729984
],
[
-1.827132,
-0.098163,
-1.845394
],
[
-0.056009,
0.875121,
-2.899646
],
[
-6.093219,
0.83182,
-2.586613
],
[
0.440405,
-2.227706,
0.976881
],
[
1.965706,
0.987856,
-3.135582
],
[
-2.069198,
-0.714211,
2.960692
],
[
-2.721127,
2.265718,
2.493381
],
[
-0.651457,
-1.447836,
2.707308
],
[
2.707886,
0.679436,
-0.697782
],
[
2.5747,
-2.897964,
-0.237909
],
[
0.124324,
-4.665792,
1.848318
],
[
-3.76618,
2.829825,
-1.019943
],
[
-0.030506,
-0.905805,
2.321326
],
[
1.441391,
-3.083669,
-3.831488
],
[
-0.843862,
3.364835,
3.200911
],
[
1.406,
-3.375649,
-1.232076
],
[
-4.969922,
1.601508,
1.53035
],
[
-1.417676,
-0.943758,
-0.007935
],
[
1.845963,
-0.249362,
0.594089
],
[
-0.61044,
-0.270262,
2.200675
],
[
1.699505,
0.014685,
-0.008337
],
[
-2.023693,
1.404168,
-0.535065
],
[
-2.947654,
0.799371,
0.421505
],
[
0.566233,
-0.281571,
-3.47496
],
[
-2.269394,
-0.741029,
-1.399233
],
[
3.034387,
2.629015,
0.161039
],
[
0.594943,
0.752254,
-0.63789
],
[
-1.301027,
-3.70947,
3.83266
],
[
2.228593,
-0.88283,
-0.871002
],
[
-1.314867,
-1.031079,
0.225714
],
[
-0.418938,
1.289468,
-0.03896
],
[
-1.740275,
0.624357,
0.33078
],
[
0.11171,
2.570123,
0.562113
],
[
-0.140017,
0.403526,
0.329657
],
[
0.134557,
0.146067,
-1.040206
],
[
-0.161352,
0.985306,
-0.113584
],
[
0.608167,
0.79459,
-0.172895
],
[
0.701098,
0.538367,
0.45774
],
[
0.67741,
1.34015,
0.746515
],
[
1.31605,
-0.030496,
-0.312913
],
[
-0.004851,
-0.540007,
3.053404
],
[
1.5507,
-0.060261,
-0.273399
],
[
0.132255,
-0.111454,
0.755363
],
[
1.025641,
1.871562,
0.165386
],
[
0.463811,
0.502367,
0.999351
],
[
0.722817,
-0.241355,
-1.377749
],
[
4.63986,
-1.234275,
-0.787993
],
[
3.450688,
0.462935,
0.778488
],
[
-0.303357,
0.756996,
-0.424537
],
[
0.703204,
-0.84026,
-3.083265
],
[
-1.951479,
0.75732,
0.39078
],
[
-2.286886,
3.585953,
1.721973
],
[
-3.35994,
-1.624801,
0.034241
],
[
0.39307,
-0.067193,
0.691502
],
[
-0.470594,
0.428295,
-2.023821
],
[
1.376307,
1.809352,
1.137315
],
[
-1.115711,
0.269431,
-0.402371
]
] |
[] | null | null | null | null | null | null | 6.671567
| 2.800446
| null |
CO_3352083949042544372803993
|
3352083949042544372803993959110405163842323055601057006354555967144591081672994425071362986293657055307307578560809974999620955368512034349392603904939809
|
9300316798732634319783600832380257831788754854668962643852888844138647650799914893717107189794672521009339775340948405002284811528076006771217898043026543
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.12574,
3.03638,
-0.35186
],
[
0.32683,
7.49901,
1.47899
],
[
3.86585,
3.69675,
2.94171
],
[
4.80689,
5.03696,
0.32458
],
[
-0.32348,
8.87621,
9.30146
],
[
0.00686,
8.604,
6.38072
],
[
8.86376,
5.53125,
-0.59872
],
[
0.89863,
3.54906,
3.78901
],
[
2.713,
7.90563,
5.77813
],
[
8.25572,
3.10262,
6.96302
],
[
2.10924,
9.4353,
1.06342
],
[
6.94557,
0.57545,
1.67317
],
[
9.73318,
1.4002,
1.59338
],
[
6.4314,
7.5492,
-0.20709
],
[
0.61496,
6.50794,
4.37974
],
[
5.56026,
3.71765,
5.51813
],
[
0.52773,
1.6463,
6.22756
],
[
3.75679,
0.75481,
5.68908
],
[
4.15934,
5.87996,
7.72007
],
[
4.53096,
0.60279,
2.81893
],
[
3.35743,
6.88569,
6.8232
],
[
9.66514,
2.43537,
6.84404
],
[
-0.03692,
7.04017,
2.92148
],
[
6.06086,
0.71058,
3.00135
],
[
7.8578,
6.70983,
-0.16389
],
[
5.87863,
3.93249,
-0.18764
],
[
3.91591,
0.14997,
4.27132
],
[
5.32527,
4.0687,
3.94232
],
[
3.74178,
9.04179,
5.85927
],
[
3.86471,
4.48363,
1.5506
],
[
0.47815,
2.55661,
4.83614
],
[
9.54662,
7.19936,
5.13299
],
[
9.51914,
8.5683,
0.29439
],
[
6.90641,
1.57814,
0.39676
],
[
2.55148,
3.82351,
3.80478
],
[
0.36106,
2.87088,
2.36354
],
[
0.31824,
4.95544,
4.27159
],
[
8.40363,
0.86752,
2.39956
],
[
1.92681,
7.82102,
1.455
],
[
1.02344,
0.43326,
2.53332
],
[
6.40135,
8.96459,
0.45706
],
[
3.51543,
4.76164,
8.79447
],
[
4.75243,
4.76887,
6.53382
],
[
9.14889,
8.54082,
7.37298
],
[
3.70113,
9.52514,
1.16625
],
[
0.23745,
6.21304,
0.37294
],
[
3.84403,
2.06178,
2.52778
],
[
8.31489,
4.08708,
0.11398
],
[
4.70078,
2.16171,
6.0316
],
[
1.47538,
8.6389,
6.74518
],
[
9.46676,
0.15511,
5.72214
],
[
8.69091,
4.47609,
7.80311
],
[
1.6594,
9.67639,
-0.41309
],
[
2.22077,
1.24662,
6.16288
],
[
9.74179,
1.05876,
-0.05177
],
[
7.43304,
3.78384,
5.68948
],
[
2.11185,
7.15857,
4.45413
],
[
5.35758,
6.82289,
8.31045
],
[
5.40593,
6.46136,
0.65021
],
[
7.36259,
2.15634,
8.02683
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2327"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7298695384135140277699562
|
7298695384135140277699562142091303083081525600500779028138611734676820098348254812303443748480988618810886539618987687462221354081081379120305615944959327
| 2025-04-16T17:23:23
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.926847
|
[
[
-0.863519,
2.14156,
-1.623537
],
[
-0.281254,
-3.187355,
2.314629
],
[
-3.091568,
-3.214748,
-4.373292
],
[
0.011185,
1.574429,
2.151469
],
[
3.243498,
3.624164,
-4.929215
],
[
-0.440616,
0.182881,
0.256445
],
[
2.674436,
-3.664932,
3.101786
],
[
-1.045322,
-2.044843,
-1.452547
],
[
3.164353,
-0.15057,
0.3885
],
[
-1.617156,
0.855237,
-1.148459
],
[
-0.932103,
2.441585,
-1.0749
],
[
1.125974,
0.141339,
-2.876089
],
[
1.547122,
2.810418,
3.476009
],
[
-1.708627,
1.209196,
1.90292
],
[
-0.019933,
2.396173,
-1.03401
],
[
1.518376,
-2.339819,
4.348223
],
[
-2.728679,
0.461193,
0.129846
],
[
0.908008,
0.084905,
-4.369004
],
[
-1.097136,
-1.688309,
0.727217
],
[
-5.955325,
2.844808,
0.808778
],
[
-1.969168,
1.198841,
-1.888985
],
[
-0.997677,
0.224598,
1.115391
],
[
0.892477,
-0.436349,
-0.649119
],
[
2.099675,
-1.529241,
1.917439
],
[
-0.321012,
-1.905826,
0.025301
],
[
3.141003,
-3.15818,
0.348686
],
[
3.238606,
-0.218108,
0.986179
],
[
2.052376,
2.229892,
2.724888
],
[
-1.571861,
-1.748405,
0.123174
],
[
1.434423,
-1.248076,
0.172053
],
[
0.610308,
1.980055,
-0.261949
],
[
-0.434043,
0.042808,
0.367264
],
[
-2.127301,
-1.771702,
1.840942
],
[
-0.618675,
0.599801,
-0.461033
],
[
0.786786,
1.23737,
-0.691162
],
[
3.001562,
-0.13936,
0.322982
],
[
-1.068316,
-0.505992,
0.546387
],
[
-0.58501,
-1.448424,
2.232739
],
[
-0.894371,
-0.221471,
1.7781
],
[
-0.608089,
-0.622339,
0.187798
],
[
0.297972,
-0.995549,
0.365847
],
[
1.620531,
2.894234,
-1.43905
],
[
-1.329974,
0.84589,
-1.633487
],
[
0.613692,
-0.537718,
-0.517128
],
[
1.847374,
-0.016308,
-0.298454
],
[
-1.424986,
0.59281,
-1.38513
],
[
-1.525577,
-0.132528,
1.105416
],
[
-1.866102,
0.725769,
-0.600078
],
[
-1.238478,
-0.675563,
0.622175
],
[
0.249176,
-1.125358,
0.552243
],
[
-1.490263,
-2.046278,
-0.213187
],
[
0.085138,
0.86665,
-1.468307
],
[
-1.149571,
0.184543,
-0.858105
],
[
2.237544,
0.748258,
1.648359
],
[
-0.202506,
-0.927088,
-2.934137
],
[
1.602087,
0.889516,
-0.307111
],
[
0.977934,
0.759902,
1.399257
],
[
-1.337349,
-0.650173,
-1.189667
],
[
0.202699,
1.742902,
-0.957202
],
[
1.31673,
-0.223168,
0.623936
]
] |
[] | null | null | null | null | null | null | 6.924739
| 2.650229
| null |
CO_1655056441328591865144490
|
165505644132859186514449069779150703008736593922204018296053495711957589893531675709667216089111167929715745776408566687742340702146292893367734824603368
|
12104541727712026423654642277775846721726946515283364025198285929057959743024779327795015327590272696155154454443455158874143204651086829221495420543192884
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.18183,
2.80361,
-0.05306
],
[
0.99602,
7.09688,
1.09558
],
[
4.06088,
3.81476,
2.91847
],
[
4.75384,
4.81988,
0.22511
],
[
-0.03026,
8.8961,
9.31755
],
[
0.18278,
8.48252,
6.33467
],
[
8.8908,
5.40415,
-0.56785
],
[
0.96521,
3.33904,
3.62942
],
[
2.99627,
7.94905,
5.91121
],
[
8.11067,
2.72808,
7.15361
],
[
2.54732,
9.14785,
0.95456
],
[
7.22532,
0.24844,
1.97674
],
[
0.04991,
1.13995,
1.97659
],
[
6.77869,
7.10969,
0.08825
],
[
0.91891,
6.47636,
4.21044
],
[
5.56026,
3.71765,
5.51813
],
[
0.65635,
1.51198,
6.03466
],
[
3.64765,
1.11743,
5.97717
],
[
4.73218,
5.82288,
7.73399
],
[
4.74072,
0.89159,
2.99762
],
[
3.91694,
6.86373,
6.84854
],
[
9.59423,
2.27996,
6.56963
],
[
0.52111,
7.16201,
2.74132
],
[
6.28224,
0.73153,
3.16164
],
[
8.32401,
6.91339,
-0.33164
],
[
5.55164,
3.54215,
-0.21313
],
[
3.46385,
0.90486,
4.20962
],
[
5.04283,
4.17877,
4.06296
],
[
4.18366,
-0.38846,
6.39099
],
[
3.73279,
4.84374,
1.61001
],
[
0.51914,
2.03122,
4.54698
],
[
-0.02914,
7.12638,
5.40423
],
[
0.24421,
8.25675,
0.33226
],
[
7.14532,
1.4484,
0.82177
],
[
2.58373,
3.23184,
3.47186
],
[
9.81503,
2.70243,
2.07579
],
[
0.85026,
4.89178,
4.08788
],
[
8.81634,
0.23267,
2.14316
],
[
2.57077,
7.49585,
0.77673
],
[
1.52288,
0.41622,
2.32813
],
[
6.65554,
8.59945,
0.8291
],
[
3.62644,
4.74758,
8.77425
],
[
5.65323,
4.72605,
6.89714
],
[
9.38861,
8.54433,
7.42313
],
[
3.9633,
9.56214,
1.50621
],
[
0.47926,
5.63156,
0.55594
],
[
4.82334,
2.44187,
2.27312
],
[
8.36577,
3.98775,
0.33509
],
[
4.61163,
2.45055,
5.9827
],
[
1.76562,
8.62368,
6.66622
],
[
0.04818,
0.04956,
5.99535
],
[
8.52053,
4.14264,
7.9196
],
[
2.09157,
9.61208,
-0.5542
],
[
2.14587,
1.42747,
6.46848
],
[
9.87707,
1.06791,
0.04638
],
[
7.01291,
2.93576,
5.82787
],
[
2.43971,
7.05723,
4.56361
],
[
5.70708,
6.81571,
8.58733
],
[
6.03265,
5.80357,
0.83157
],
[
7.0641,
1.95346,
8.20501
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5861"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7298328568590198875743741
|
7298328568590198875743741838233437826464299848447468470000571052341192791599151641510367421244881415956320861926889823418088228888879521337673448792993325
| 2025-04-16T18:13:42
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.706372
|
[
[
-3.889785,
0.712526,
-0.921592
],
[
3.678456,
-2.874869,
-2.777317
],
[
0.544327,
-0.062855,
-0.248353
],
[
-0.210575,
1.375208,
-0.681481
],
[
1.067976,
4.262112,
1.145276
],
[
-3.485451,
0.853804,
-1.074443
],
[
0.674635,
0.75728,
-1.860222
],
[
2.807836,
0.360264,
3.121853
],
[
0.72624,
-4.825314,
3.98038
],
[
-0.435533,
1.438505,
-0.997983
],
[
-0.186804,
-0.199404,
3.958827
],
[
-4.651664,
0.278325,
-0.928909
],
[
3.695929,
-1.342705,
-2.332431
],
[
0.796734,
-3.51632,
1.337072
],
[
-1.159024,
-2.416814,
1.852005
],
[
2.819235,
-3.770765,
6.079791
],
[
-1.773694,
0.751387,
2.760584
],
[
-1.677951,
0.715921,
0.737921
],
[
-0.462464,
-2.052614,
-3.880502
],
[
1.128879,
0.677993,
-0.996678
],
[
-1.228219,
0.251163,
-2.331954
],
[
2.422731,
-2.569276,
-1.55319
],
[
-0.780933,
0.332438,
2.18912
],
[
1.432254,
-1.488518,
-1.899563
],
[
-1.487453,
1.060577,
0.651935
],
[
2.752895,
-1.649745,
-1.395296
],
[
0.640667,
1.598819,
0.330083
],
[
-2.093425,
2.634779,
-5.582232
],
[
1.589429,
4.618727,
-0.30637
],
[
0.28763,
1.864847,
-1.386662
],
[
0.884883,
0.915638,
-2.385438
],
[
0.57227,
-0.872021,
-1.644478
],
[
-1.316548,
-0.838262,
0.741503
],
[
-0.762283,
-0.506646,
-0.177989
],
[
-2.967282,
-0.461839,
-0.140736
],
[
0.484897,
1.883506,
0.045712
],
[
-0.352959,
1.205031,
-0.081719
],
[
2.088953,
-0.878675,
2.829089
],
[
-2.437449,
0.492577,
-0.847083
],
[
-0.20939,
-0.27199,
-1.93101
],
[
0.703266,
4.194256,
1.658552
],
[
-0.434189,
-1.97035,
2.268608
],
[
-2.065294,
1.363457,
1.036927
],
[
-0.284885,
-0.220075,
-4.504421
],
[
0.032023,
0.721291,
0.930532
],
[
-1.39564,
1.204318,
1.222359
],
[
-1.870855,
-2.043812,
1.565202
],
[
1.149722,
-0.066707,
1.911304
],
[
0.698384,
0.162115,
1.053387
],
[
2.010701,
0.286209,
-0.205348
],
[
-0.995415,
-1.294431,
0.447155
],
[
-0.525137,
0.401488,
1.487526
],
[
-1.915377,
-0.281449,
-1.099542
],
[
4.981992,
-0.207637,
-0.874411
],
[
0.08401,
-0.359152,
-0.309624
],
[
-0.917209,
0.123926,
1.174656
],
[
-0.751743,
-0.968688,
-0.264607
],
[
0.062829,
0.952613,
-0.254379
],
[
2.078157,
-0.999956,
-1.18601
],
[
-0.227504,
0.563049,
0.544722
]
] |
[] | null | null | null | null | null | null | 7.689643
| 2.889176
| null |
CO_3636059946916560024846362
|
3636059946916560024846362533433492059666996245371400404442785864283800083529884240171299170643408819235566005010844416758722778562863660484942131775216451
|
12204417423938365717081314471965434963700503362096197003154632070625785607673157614219995094943308697187561878279251386465652131821946305912563332984990225
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.51022,
2.84467,
-0.00659
],
[
0.99216,
7.136,
1.21186
],
[
4.05587,
3.71174,
3.06065
],
[
4.8855,
5.1797,
0.60754
],
[
0.13626,
8.73171,
9.2215
],
[
0.33977,
8.43223,
6.43504
],
[
9.23457,
5.15215,
-0.46003
],
[
0.8573,
3.45741,
3.56994
],
[
3.09414,
8.04215,
5.89058
],
[
7.95737,
2.898,
7.15865
],
[
2.71542,
9.27037,
0.76186
],
[
7.43986,
0.27447,
2.03047
],
[
0.10773,
1.05345,
2.15711
],
[
6.83475,
7.17883,
0.21816
],
[
1.04771,
6.78211,
4.10727
],
[
5.56026,
3.71765,
5.51813
],
[
0.37308,
1.60638,
6.00317
],
[
3.55014,
0.98322,
5.46306
],
[
4.93892,
6.00952,
7.88147
],
[
4.72571,
0.90553,
2.82721
],
[
4.15916,
7.19438,
7.08701
],
[
9.37703,
2.24186,
6.86328
],
[
0.48295,
7.24159,
2.67417
],
[
6.28216,
0.56715,
3.26473
],
[
8.27422,
6.2109,
0.30333
],
[
5.97214,
4.01036,
0.47419
],
[
3.63486,
0.35015,
3.92283
],
[
4.9353,
4.38037,
4.33054
],
[
3.90516,
9.29955,
5.64232
],
[
3.79262,
4.63239,
1.76136
],
[
0.07332,
2.69797,
4.87942
],
[
0.02679,
7.21594,
5.38908
],
[
0.2121,
8.12038,
0.27965
],
[
7.40977,
1.61038,
1.00715
],
[
2.63903,
3.23208,
3.6396
],
[
0.18507,
2.63193,
2.37037
],
[
0.90791,
5.06371,
3.89778
],
[
8.88399,
0.34199,
2.54007
],
[
2.67837,
7.65434,
1.24315
],
[
1.59059,
0.30893,
2.50419
],
[
7.16289,
8.60503,
0.69632
],
[
3.97941,
5.2965,
8.95113
],
[
5.66395,
4.73118,
6.80386
],
[
9.47718,
8.30646,
7.50863
],
[
4.29832,
0.06524,
1.4399
],
[
0.83788,
5.63148,
0.31957
],
[
5.01314,
2.53754,
2.41193
],
[
8.82119,
3.69531,
0.06898
],
[
4.52943,
2.26891,
5.50984
],
[
1.81609,
8.19842,
6.89397
],
[
0.0606,
0.00753,
6.05721
],
[
8.55923,
4.35126,
7.79367
],
[
1.80489,
9.08096,
9.23342
],
[
1.94881,
1.44191,
6.15219
],
[
9.90357,
0.77672,
0.15821
],
[
7.15175,
3.08678,
5.64361
],
[
2.56428,
7.36583,
4.49427
],
[
6.27946,
6.54432,
8.54579
],
[
5.47925,
6.68247,
1.15468
],
[
7.05308,
1.98694,
8.25514
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8378"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7298666762389810260567103
|
7298666762389810260567103182182842400891157558130572986524519575373038037781733443915798174384286107167173915834089610678872852136796425940372426789332533
| 2025-04-16T18:14:38
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.643801
|
[
[
-2.942045,
-1.575099,
1.217772
],
[
0.388886,
-0.64079,
-0.330225
],
[
-1.421627,
-3.027464,
-1.023907
],
[
0.571489,
-1.126434,
-1.772152
],
[
2.256303,
-1.554254,
1.680066
],
[
2.749523,
0.412869,
-3.241626
],
[
0.020097,
2.433504,
-2.401911
],
[
0.52289,
3.135193,
-1.176113
],
[
-1.813186,
2.582777,
-1.122873
],
[
0.32554,
-4.145193,
-2.054999
],
[
-4.209798,
3.253776,
0.135979
],
[
-3.191885,
-3.506597,
0.097257
],
[
2.291859,
0.811967,
-1.332439
],
[
1.354612,
5.040359,
-2.819249
],
[
0.463135,
-1.83999,
-2.190802
],
[
-1.429544,
0.140195,
-1.134674
],
[
-0.077892,
-3.504366,
0.097707
],
[
0.90729,
2.325944,
-2.0956
],
[
0.923083,
-0.858636,
-0.082488
],
[
-2.978544,
0.695877,
1.791657
],
[
0.588275,
-0.003041,
-0.835675
],
[
-0.833539,
1.836191,
-1.127964
],
[
-1.440756,
-0.011972,
1.758358
],
[
2.57195,
0.36719,
-0.35109
],
[
4.638883,
-2.306652,
-0.919335
],
[
0.115368,
-2.95218,
0.123961
],
[
-0.398988,
-0.418832,
1.709942
],
[
-0.116607,
0.670379,
2.544034
],
[
-0.748998,
-5.578555,
1.612349
],
[
-0.581343,
0.039893,
1.988163
],
[
0.773219,
0.153612,
1.360815
],
[
-0.778017,
-1.482434,
0.02513
],
[
0.161636,
0.612253,
-1.466833
],
[
0.407059,
3.115611,
-1.894445
],
[
0.692203,
1.23911,
0.453201
],
[
0.070357,
0.001405,
2.065514
],
[
-1.604398,
-3.466963,
-1.196246
],
[
1.194098,
-0.62615,
0.316292
],
[
1.785853,
-1.245105,
-0.17059
],
[
0.272109,
-1.169071,
0.717298
],
[
0.493777,
-0.088431,
-0.12255
],
[
0.443631,
0.125523,
1.830735
],
[
1.633025,
-0.688357,
-1.61384
],
[
-2.876661,
0.45845,
5.746402
],
[
0.467387,
-0.965917,
-0.556095
],
[
-2.390873,
0.680279,
0.794292
],
[
1.265316,
1.006651,
-1.294117
],
[
0.644822,
-1.104412,
1.139706
],
[
1.461929,
1.730145,
-1.235893
],
[
1.241919,
-1.508816,
-2.428872
],
[
0.671537,
2.281693,
-0.205758
],
[
0.656417,
1.507529,
3.532079
],
[
-0.773122,
-0.467614,
0.525591
],
[
-1.252229,
2.381105,
-1.425602
],
[
-2.333296,
1.602358,
-0.784066
],
[
-2.600301,
-0.734141,
0.861528
],
[
2.957675,
1.915802,
3.042194
],
[
0.082399,
1.064302,
2.916409
],
[
-2.325298,
0.343677,
1.318862
],
[
1.083356,
2.643125,
-1.026951
]
] |
[] | null | null | null | null | null | null | 6.442553
| 2.857215
| null |
CO_7626348502328803085113936
|
7626348502328803085113936682151166763401519175495400793818673042270888948421976730276646080078032730819069306814968446651788443780065901688456783532503897
|
5431981359953935135773114815625151315685662819124996156529771804844902621011933316127056893062048782914075755215951393103717557929151206134445401157205463
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.93998,
3.18755,
9.4118
],
[
0.8325,
7.84796,
0.41152
],
[
4.20986,
4.18795,
2.67768
],
[
4.82625,
5.85021,
0.08164
],
[
0.26908,
-0.18485,
8.81004
],
[
-0.15476,
9.15524,
5.56579
],
[
8.72806,
5.32274,
9.06853
],
[
1.08425,
3.99562,
3.26361
],
[
2.72952,
8.28073,
5.52425
],
[
8.17033,
3.51997,
6.95339
],
[
2.99659,
-0.0154,
0.64425
],
[
7.53855,
1.05694,
1.1643
],
[
0.47836,
1.83875,
1.38498
],
[
6.59808,
7.72773,
-0.5853
],
[
0.63175,
7.32358,
3.56365
],
[
5.56026,
3.71765,
5.51813
],
[
0.46161,
2.22034,
5.6479
],
[
3.58356,
1.27752,
5.31383
],
[
4.25318,
6.14104,
7.27744
],
[
4.97651,
1.30436,
2.30464
],
[
3.19464,
7.12311,
6.5417
],
[
9.6282,
2.56675,
6.66434
],
[
0.41671,
7.56638,
1.93074
],
[
6.4858,
0.88811,
2.50569
],
[
7.94019,
6.98716,
-0.29136
],
[
6.19695,
5.03134,
-0.46068
],
[
4.06229,
1.13521,
3.68559
],
[
5.39734,
4.12585,
3.78776
],
[
3.85073,
-0.14654,
5.87962
],
[
4.13801,
5.18072,
1.33913
],
[
0.18896,
3.09547,
4.27259
],
[
9.49321,
7.95556,
4.10437
],
[
-0.35103,
8.39118,
9.4196
],
[
6.94546,
2.37619,
0.47821
],
[
2.70058,
3.81207,
3.33253
],
[
0.6424,
3.48079,
1.70634
],
[
1.00446,
5.74211,
3.79574
],
[
9.03563,
1.31027,
1.61949
],
[
2.33753,
8.35982,
0.60744
],
[
1.92531,
1.11108,
1.60295
],
[
6.99549,
9.39408,
-0.233
],
[
3.51111,
5.53619,
8.61021
],
[
4.60342,
4.81323,
6.40454
],
[
9.34231,
-0.23771,
7.0648
],
[
4.45062,
0.3824,
1.07457
],
[
0.35866,
5.80577,
9.52882
],
[
4.41646,
2.75765,
1.9098
],
[
8.68812,
4.51907,
-0.14693
],
[
4.67684,
2.31217,
6.00817
],
[
1.31299,
8.84905,
6.31542
],
[
9.79325,
0.62607,
4.81135
],
[
8.49009,
5.02067,
7.32556
],
[
2.06908,
-0.26725,
9.02379
],
[
2.06782,
1.59899,
5.95524
],
[
0.1147,
1.15139,
9.66538
],
[
7.28983,
3.73797,
5.54511
],
[
2.08507,
7.87506,
3.93889
],
[
5.69842,
6.85482,
7.63626
],
[
5.58737,
7.21854,
0.49931
],
[
7.20489,
2.44608,
7.96148
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5510"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_7299970805774213633032276
|
7299970805774213633032276054352668860087043510155560528218505845047555947843633624765637128664086775351554884412632774553817212516826183796749011781098679
| 2025-04-16T15:44:05
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.814052
|
[
[
-1.211479,
1.051151,
-3.636989
],
[
-3.182679,
-0.540509,
-0.421828
],
[
3.300719,
1.14805,
-0.70807
],
[
1.165505,
2.991873,
2.848485
],
[
-1.435741,
-2.125685,
0.543706
],
[
-1.515068,
1.858958,
-0.694782
],
[
-0.461612,
-5.323357,
0.587212
],
[
-0.540131,
-0.741815,
-1.697327
],
[
4.684542,
0.571594,
1.85506
],
[
-2.016201,
-2.916023,
-1.112617
],
[
6.1683,
-0.969147,
-1.194466
],
[
-1.165007,
-1.687745,
0.808818
],
[
0.815514,
0.576892,
-1.360769
],
[
3.172155,
3.559471,
-1.863849
],
[
1.390545,
-3.827487,
0.123434
],
[
-3.067222,
-0.302636,
1.656873
],
[
-2.999051,
1.035715,
-0.381272
],
[
-2.170345,
-3.061987,
2.566054
],
[
-0.252727,
1.727255,
-0.068865
],
[
0.092772,
1.397762,
-1.518048
],
[
-1.015671,
-0.283092,
0.796364
],
[
0.459469,
-0.27235,
-1.721077
],
[
1.25183,
0.816385,
-3.76065
],
[
-0.462612,
-0.219931,
-0.842149
],
[
-0.833187,
1.368061,
0.628115
],
[
2.278002,
-2.508391,
0.577634
],
[
0.244227,
0.692894,
-0.960327
],
[
1.426715,
0.368155,
-0.019309
],
[
-1.415374,
-1.885892,
-1.154861
],
[
-0.602987,
-0.433236,
0.144156
],
[
-1.172308,
-1.651372,
2.618931
],
[
-2.135347,
0.816688,
-0.739517
],
[
3.167222,
0.384601,
0.92949
],
[
-2.046564,
-1.216376,
1.040173
],
[
-0.617246,
1.65545,
0.447966
],
[
-0.97179,
-1.697729,
1.727684
],
[
1.298089,
2.117272,
-0.580265
],
[
0.114192,
-0.240584,
1.742761
],
[
-0.32395,
2.569012,
-0.944499
],
[
-2.508384,
2.468265,
1.550401
],
[
-1.750076,
1.346258,
2.21627
],
[
-0.681443,
1.07777,
-2.450301
],
[
0.819915,
-0.964854,
0.389396
],
[
-1.383355,
1.834462,
2.690132
],
[
-1.144469,
-1.110361,
-0.432756
],
[
1.049618,
1.221412,
2.111622
],
[
0.679481,
-3.00589,
-0.2784
],
[
2.455659,
3.70981,
1.280396
],
[
2.292694,
2.447508,
0.184935
],
[
2.972605,
-0.322154,
1.115873
],
[
-1.398475,
-1.797739,
1.54116
],
[
0.486948,
1.578339,
-1.383228
],
[
-1.928247,
-0.593409,
0.161056
],
[
2.992186,
1.36952,
-1.532158
],
[
3.837054,
-1.244031,
-0.699045
],
[
-0.084859,
0.630212,
-2.579996
],
[
-2.187261,
-0.130548,
-0.544507
],
[
-0.271765,
-0.60156,
-3.025747
],
[
-4.857674,
-3.848357,
3.408814
],
[
1.223762,
1.175588,
0.009061
]
] |
[] | null | null | null | null | null | null | 7.072967
| 2.965429
| null |
CO_3196487902736541067458164
|
319648790273654106745816482769658848291842320478744247939829012567402402564600788432436575180481057673216261952890664701256805039895283397999037529146975
|
5651309720291098679516388583631713910762108077807645074127899618145901982430171284183581965414496443541206997443943201758229748589877701725385143838546575
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.85877,
3.36261,
-0.19917
],
[
0.26161,
7.60135,
0.97428
],
[
3.70924,
4.04035,
2.94538
],
[
4.51133,
5.48672,
0.24307
],
[
9.53702,
-0.2337,
9.06116
],
[
0.0227,
8.94965,
6.0083
],
[
8.69832,
5.71323,
-0.5937
],
[
0.71765,
4.00886,
3.71367
],
[
2.60862,
8.14818,
5.71389
],
[
8.01008,
3.13854,
7.38445
],
[
1.74834,
-0.08832,
1.3951
],
[
6.90712,
0.75739,
1.43072
],
[
9.57902,
1.70363,
1.60456
],
[
6.39075,
7.58399,
-0.16758
],
[
0.38583,
7.13653,
4.00972
],
[
5.56026,
3.71765,
5.51813
],
[
0.65033,
1.96393,
6.22112
],
[
3.50377,
1.22572,
5.78273
],
[
4.23369,
5.92132,
7.5155
],
[
4.18645,
1.01434,
2.87029
],
[
3.53437,
6.95014,
6.397
],
[
9.49949,
2.41923,
7.12496
],
[
9.56443,
7.43767,
2.32805
],
[
5.79284,
0.60504,
2.73074
],
[
7.70897,
6.66685,
0.09367
],
[
5.59848,
4.50645,
-0.35467
],
[
3.30926,
0.72181,
4.24009
],
[
4.85282,
4.25415,
4.12507
],
[
3.82331,
-0.22793,
6.49722
],
[
3.87379,
5.1116,
1.68641
],
[
0.63943,
2.97671,
4.91257
],
[
-0.27421,
7.47336,
5.41935
],
[
9.3705,
8.58684,
-0.50197
],
[
6.58041,
2.15401,
0.71604
],
[
2.30019,
3.95933,
3.57051
],
[
0.22858,
3.32621,
2.19179
],
[
-0.00423,
5.38057,
4.08991
],
[
8.23389,
1.17913,
2.27813
],
[
1.8055,
7.95737,
1.21113
],
[
0.70057,
0.55093,
2.33939
],
[
6.98532,
9.1624,
-0.1244
],
[
3.29937,
5.28989,
8.84063
],
[
4.91093,
4.85804,
6.53703
],
[
9.14035,
9.07459,
6.94655
],
[
3.32449,
0.34308,
1.68829
],
[
0.20449,
6.18265,
0.0348
],
[
4.07046,
2.6269,
2.37855
],
[
8.23511,
4.07602,
0.04745
],
[
4.55765,
2.34121,
5.8094
],
[
1.39884,
8.62004,
6.65205
],
[
0.2082,
0.52552,
5.48913
],
[
8.12397,
4.6638,
7.82819
],
[
1.18304,
-0.00925,
9.76892
],
[
2.02454,
1.53919,
6.88425
],
[
8.94531,
1.47234,
-0.01935
],
[
7.0337,
3.29271,
6.04351
],
[
2.08366,
7.55648,
4.25979
],
[
5.33553,
6.85258,
8.32926
],
[
5.33818,
7.08316,
0.7748
],
[
6.78849,
2.20226,
8.18147
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4058"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276387924289670652423178
|
12763879242896706524231786654246891014243452304669127846506784682487939980018645467299493347092450450637504758339488900893487672014861476923869244916731759
| 2025-04-16T18:14:52
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.677922
|
[
[
-2.622491,
-0.695455,
-0.763657
],
[
-3.427563,
0.485884,
-2.238961
],
[
0.354348,
2.190316,
-0.111409
],
[
-0.926391,
-2.359183,
-0.956127
],
[
-1.713039,
-0.639092,
1.998624
],
[
-0.373033,
0.591782,
-2.689778
],
[
-1.53063,
0.339283,
0.218647
],
[
3.253262,
2.521858,
-1.263564
],
[
1.785642,
-2.060962,
-1.628401
],
[
2.968488,
-1.419281,
-0.832582
],
[
-4.277933,
-1.087207,
-1.762956
],
[
-0.375801,
-1.695341,
0.088272
],
[
-0.99313,
-4.556132,
-3.051223
],
[
0.773697,
-3.359739,
2.16639
],
[
-1.814916,
0.857432,
2.270131
],
[
1.182516,
-2.971058,
-3.728912
],
[
2.347849,
-0.829438,
1.987536
],
[
1.051542,
1.606855,
1.082237
],
[
1.118004,
3.155062,
-1.719172
],
[
-0.305913,
-0.214075,
2.776715
],
[
0.702301,
-0.483804,
-0.904141
],
[
-1.728986,
0.128642,
1.127855
],
[
0.553919,
-0.327618,
-1.162219
],
[
-0.039052,
-0.289695,
-1.542261
],
[
-0.158253,
-0.612442,
-0.055574
],
[
0.352204,
1.113959,
0.236768
],
[
0.166052,
0.449895,
-1.336467
],
[
0.829495,
-0.35304,
2.90168
],
[
-0.096397,
1.799133,
0.737524
],
[
-0.526703,
-2.475747,
1.188824
],
[
-1.07897,
-0.815103,
-0.752856
],
[
0.806755,
-0.132261,
-0.667057
],
[
-0.182514,
0.731874,
0.834908
],
[
1.281189,
-0.595058,
0.330682
],
[
-2.343422,
0.545181,
-0.890535
],
[
-0.245898,
2.574701,
1.572203
],
[
0.400645,
-2.624516,
1.552805
],
[
1.32126,
1.056918,
1.558771
],
[
4.398468,
2.464706,
-0.006734
],
[
-1.744843,
1.39644,
-0.647475
],
[
0.163747,
4.936353,
1.354552
],
[
0.281435,
-0.5508,
3.521942
],
[
-1.400448,
2.417288,
0.693772
],
[
0.457656,
-0.061679,
1.721479
],
[
2.285103,
-1.053164,
-0.458673
],
[
0.307814,
-0.629927,
0.478697
],
[
0.470786,
0.880287,
-0.608386
],
[
0.491972,
0.558332,
0.367926
],
[
0.789527,
1.027579,
-1.207638
],
[
-1.293538,
1.043136,
2.270076
],
[
-1.178463,
-1.18958,
1.035038
],
[
1.155237,
-0.301993,
0.336476
],
[
2.815343,
-1.141016,
-0.149038
],
[
-1.584817,
1.397567,
-0.560759
],
[
0.646819,
0.990039,
0.413519
],
[
-2.843296,
-0.883979,
-2.398319
],
[
-0.519167,
-1.201776,
-0.46389
],
[
-1.980168,
-1.660655,
-2.479829
],
[
1.729823,
1.825308,
-1.233168
],
[
0.060363,
0.187757,
1.447935
]
] |
[] | null | null | null | null | null | null | 5.572666
| 2.545012
| null |
CO_1178215360951499744292346
|
11782153609514997442923462191507592446035688114400117462512134641590218723914719083363708076011335353473843418233917451586750397922339435677143170638035700
|
13379914032759270716751464435491464698012443171881060312971661705616911146309130933560932884939240690360786834514114721065122390970015392461257418931723160
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.30996,
2.6892,
9.0837
],
[
1.2446,
7.49785,
0.30292
],
[
4.50838,
3.84477,
2.47232
],
[
5.35423,
5.39877,
-0.03121
],
[
0.42311,
9.19884,
8.04387
],
[
0.32394,
8.91131,
5.09891
],
[
9.07238,
4.95772,
8.70763
],
[
1.44351,
3.83549,
2.77996
],
[
3.09402,
8.01707,
5.42819
],
[
8.38222,
3.29239,
6.51301
],
[
3.01276,
9.57309,
0.09397
],
[
7.79348,
0.6564,
0.89797
],
[
0.71579,
1.39476,
1.30852
],
[
6.59261,
7.05078,
9.01159
],
[
1.35849,
6.98154,
3.10668
],
[
5.56026,
3.71765,
5.51813
],
[
0.72018,
1.96686,
4.97027
],
[
3.98813,
0.84065,
5.05254
],
[
4.31429,
5.94702,
7.37299
],
[
5.23565,
1.02688,
2.07915
],
[
3.18608,
7.01313,
6.73985
],
[
9.67952,
2.46357,
5.70941
],
[
0.78135,
7.88057,
1.85502
],
[
6.82604,
0.74668,
2.27681
],
[
7.90798,
6.11112,
8.70192
],
[
5.86947,
3.53604,
9.29788
],
[
4.55096,
0.64265,
3.54506
],
[
5.50241,
4.01689,
3.73516
],
[
4.31719,
9.0265,
5.07485
],
[
4.58947,
5.16865,
1.38299
],
[
0.81301,
3.37741,
4.16134
],
[
0.11816,
7.48767,
4.29944
],
[
0.27195,
7.67038,
8.71359
],
[
7.22627,
1.85608,
-0.07217
],
[
3.07595,
3.70539,
3.18831
],
[
1.213,
2.87764,
1.42824
],
[
1.14708,
5.5028,
2.42841
],
[
9.2612,
0.83729,
1.5254
],
[
2.73677,
7.87786,
0.15509
],
[
2.07041,
0.4178,
1.78446
],
[
7.68589,
8.81899,
-0.25019
],
[
3.85941,
5.039,
8.55379
],
[
4.8046,
4.83063,
6.28789
],
[
9.64649,
9.15402,
6.16038
],
[
4.53626,
0.24587,
0.8544
],
[
0.83191,
6.00833,
-0.1533
],
[
4.79086,
2.49705,
1.65833
],
[
8.93033,
4.15327,
-0.36141
],
[
4.91902,
2.12231,
5.83943
],
[
1.87601,
8.96013,
5.42995
],
[
0.29164,
0.47291,
4.50857
],
[
9.19547,
4.53342,
7.16247
],
[
1.95779,
-0.06936,
9.13278
],
[
2.4821,
1.45832,
5.27352
],
[
-0.31482,
0.45135,
9.60868
],
[
7.18004,
4.13596,
5.90943
],
[
2.77957,
7.27605,
3.9175
],
[
5.48931,
7.20201,
7.89572
],
[
6.12147,
6.73423,
0.32399
],
[
7.62718,
2.23422,
7.49533
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6775"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1276562952601360143362713
|
12765629526013601433627130629270305020419442754380005049214122209790946605581901167756925861866400107182772923364598774634067393021314998685104545810328385
| 2025-04-16T20:19:31
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.772158
|
[
[
-1.666833,
-2.775307,
-1.765678
],
[
-0.272403,
-3.285812,
0.437363
],
[
-2.729772,
-3.645521,
-1.161588
],
[
-2.567237,
0.928689,
2.376975
],
[
0.114945,
0.273014,
-1.740681
],
[
0.866703,
-0.334376,
-0.505724
],
[
0.254158,
0.357137,
-2.652363
],
[
2.022092,
-0.476035,
-0.036662
],
[
-0.570472,
-0.554222,
1.501297
],
[
4.746573,
-1.006091,
5.955422
],
[
1.189683,
-2.253432,
0.752491
],
[
1.05591,
4.0783,
-0.208972
],
[
1.297491,
0.124194,
4.213918
],
[
2.175791,
-0.781814,
-0.838944
],
[
1.295926,
-2.674085,
1.263884
],
[
-0.142241,
1.104041,
1.153907
],
[
-1.232292,
2.509,
0.361724
],
[
-3.284782,
-0.118234,
-0.765253
],
[
-1.380163,
-0.136928,
-5.49638
],
[
0.493489,
4.201706,
2.782739
],
[
-0.014753,
0.31976,
-0.434429
],
[
-1.902413,
0.399498,
-1.479161
],
[
0.815225,
-0.159424,
-1.589247
],
[
-1.485123,
0.727315,
0.438305
],
[
1.143935,
-1.881379,
0.119522
],
[
1.116396,
0.691815,
0.847701
],
[
1.273576,
-1.041611,
-0.800286
],
[
0.795731,
0.911492,
-0.446754
],
[
-0.17105,
-0.849988,
-0.407871
],
[
2.68921,
-1.076809,
-1.350189
],
[
-0.801797,
0.184608,
0.910447
],
[
-0.482563,
1.530066,
0.490967
],
[
-1.911905,
2.228698,
-0.660686
],
[
0.310486,
1.69771,
0.967142
],
[
0.654416,
0.19958,
-0.306752
],
[
-1.193811,
-1.037504,
-2.74655
],
[
-0.358342,
4.04298,
0.074518
],
[
0.588972,
-0.245808,
-0.902653
],
[
0.720915,
0.995334,
-0.06852
],
[
-1.825718,
1.365558,
0.493483
],
[
0.827326,
0.445718,
-0.424639
],
[
0.890007,
-0.653939,
0.160951
],
[
-0.412276,
3.0184,
3.363309
],
[
0.955788,
0.106576,
-0.306687
],
[
-0.037531,
-0.126343,
-0.796685
],
[
-0.713643,
2.495095,
3.227159
],
[
-1.29557,
-0.499723,
0.285677
],
[
-0.287825,
0.064926,
1.554073
],
[
-0.21149,
-2.220485,
1.047313
],
[
0.548685,
0.119811,
-0.848718
],
[
-1.706962,
-2.943549,
0.023658
],
[
-1.759298,
-0.615025,
-1.633216
],
[
-0.475662,
0.746952,
-1.30512
],
[
4.86896,
-0.211546,
0.425342
],
[
-0.424637,
-1.465452,
-1.912013
],
[
-0.561023,
0.823265,
-2.319521
],
[
-1.216363,
-0.288239,
1.204286
],
[
0.310991,
-0.376796,
-3.210351
],
[
-1.562818,
-2.350658,
2.962715
],
[
0.618686,
-0.601252,
-0.296951
]
] |
[] | null | null | null | null | null | null | 7.681746
| 2.53849
| null |
CO_1005806165974258003050008
|
10058061659742580030500089381715911307146628059534684321397198376176472160041669373228721142224756895892248567226065955030129865384468849533868914727690609
|
11645956573465856425094875172318739657758311713726800324671972795815166485398839594734466828496423677170423129359465808052707641612287474601897862265599791
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.07528,
3.1546,
-0.12401
],
[
0.8761,
7.24548,
1.14547
],
[
4.16125,
4.14296,
3.10399
],
[
4.69599,
5.18278,
0.41416
],
[
-0.15017,
8.9305,
9.17837
],
[
0.0693,
8.55101,
6.35065
],
[
9.04932,
5.31194,
-0.16065
],
[
1.04297,
3.58805,
3.79782
],
[
2.99437,
7.99915,
5.88607
],
[
7.9755,
3.33213,
7.04959
],
[
2.32963,
9.53413,
0.81953
],
[
7.1405,
0.38678,
1.61456
],
[
-0.01752,
1.51596,
1.8347
],
[
6.63456,
7.27524,
0.16753
],
[
0.76893,
6.83083,
4.09216
],
[
5.56026,
3.71765,
5.51813
],
[
0.53093,
1.74032,
6.16409
],
[
3.66506,
1.18417,
5.64104
],
[
4.51574,
5.75536,
7.91533
],
[
4.60614,
0.92684,
2.74215
],
[
3.81013,
6.87082,
6.84049
],
[
9.59822,
2.44838,
6.96838
],
[
0.16125,
7.31972,
2.68052
],
[
6.14891,
0.33238,
2.90324
],
[
8.07255,
6.58416,
0.35458
],
[
5.53022,
3.84526,
-0.00037
],
[
3.49384,
0.85637,
4.01515
],
[
5.19157,
4.63274,
4.2329
],
[
3.89747,
-0.28453,
6.37934
],
[
3.6267,
5.07792,
1.828
],
[
0.35266,
2.45703,
4.71059
],
[
-0.21461,
7.24023,
5.32697
],
[
0.08577,
8.03391,
0.019
],
[
6.87145,
1.49496,
0.32622
],
[
2.70312,
3.6917,
3.8352
],
[
0.58011,
2.95915,
2.39231
],
[
0.5818,
5.06488,
4.1158
],
[
8.59694,
0.89447,
2.24539
],
[
2.34671,
7.8722,
1.22856
],
[
1.2697,
0.42852,
2.25455
],
[
6.76238,
8.79447,
0.41091
],
[
3.44087,
5.17704,
9.01217
],
[
4.92931,
4.44644,
6.78244
],
[
9.13302,
8.58902,
7.34241
],
[
3.91398,
0.26591,
1.48152
],
[
0.68315,
5.61964,
0.34268
],
[
4.91979,
2.66071,
2.56339
],
[
8.40765,
3.90829,
0.40328
],
[
4.76386,
2.35707,
5.46408
],
[
1.61633,
8.24131,
6.80844
],
[
0.16819,
0.21208,
6.09105
],
[
8.64894,
4.56953,
8.09498
],
[
1.49537,
9.07378,
9.21145
],
[
2.11219,
1.72877,
6.24651
],
[
9.81147,
1.17921,
-0.08277
],
[
7.16875,
3.42948,
5.72368
],
[
2.41113,
7.41648,
4.36392
],
[
5.7234,
6.54073,
8.60508
],
[
5.45448,
6.58133,
0.88287
],
[
6.872,
2.66912,
8.13781
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_9513"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1277309585173610538533267
|
12773095851736105385332677421859098011217944435279478852041280865487691519873849520262856559246985176825697466242578512850583848898027434547372486144629748
| 2025-04-16T17:11:15
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -458.320616
|
[
[
-1.283058,
1.32735,
-0.964259
],
[
-1.662509,
-0.613137,
2.646771
],
[
0.993564,
-2.197413,
-0.374754
],
[
-0.399694,
1.043251,
-2.741281
],
[
1.312131,
-3.90838,
-0.392217
],
[
3.132858,
-1.117907,
-4.183965
],
[
1.726267,
1.061042,
-0.958347
],
[
1.196528,
0.291752,
0.345945
],
[
-0.945939,
-0.228299,
-0.902003
],
[
0.146059,
0.256378,
2.52679
],
[
0.883409,
0.620465,
-1.591176
],
[
-2.04474,
2.103451,
-2.487412
],
[
1.035876,
-1.016778,
3.296732
],
[
1.055279,
-2.354304,
-2.701029
],
[
0.21784,
-1.618307,
0.354515
],
[
-4.461068,
0.873925,
0.276365
],
[
1.186272,
1.056393,
-0.686804
],
[
-2.096573,
-0.310189,
5.060203
],
[
1.451739,
-1.419016,
-3.208052
],
[
-0.999816,
2.14464,
-0.273329
],
[
0.721288,
0.928508,
-1.117651
],
[
-0.007842,
0.000929,
-0.858119
],
[
0.59186,
1.301038,
-3.78475
],
[
-2.509914,
0.10949,
0.321073
],
[
-0.743926,
1.281924,
2.082304
],
[
-1.934766,
0.636655,
0.494783
],
[
2.255658,
-1.075949,
-5.594011
],
[
0.620098,
-0.520784,
-0.117235
],
[
0.528039,
0.076259,
-0.062284
],
[
-1.807192,
-1.508501,
4.172176
],
[
-1.01653,
-2.591721,
3.378587
],
[
-0.187678,
0.226338,
0.269415
],
[
0.619236,
1.018647,
-0.464841
],
[
1.269608,
-3.645081,
2.565917
],
[
-2.674641,
0.824873,
-1.473014
],
[
0.225338,
0.318266,
0.138375
],
[
0.390645,
-0.482054,
-0.477336
],
[
3.954757,
0.744362,
-1.481389
],
[
-0.13776,
1.758559,
0.976749
],
[
-1.833058,
1.085606,
1.930472
],
[
-0.36456,
-2.068258,
-0.580094
],
[
-1.101381,
-1.110295,
0.504274
],
[
-2.282823,
0.034404,
1.215247
],
[
-1.164967,
0.745052,
4.037992
],
[
-0.265772,
-0.02875,
0.550314
],
[
-2.402629,
-1.557848,
-0.02535
],
[
-1.136482,
-0.504772,
-0.016495
],
[
1.037293,
-1.650037,
0.115489
],
[
1.090317,
2.139992,
-1.116333
],
[
-1.880224,
-2.151932,
-1.348684
],
[
0.507189,
0.463688,
1.160489
],
[
-0.141514,
-0.021442,
-0.346672
],
[
0.994417,
-0.129314,
0.212585
],
[
-1.488745,
0.760776,
-1.156379
],
[
-1.169164,
2.963274,
1.18042
],
[
2.708086,
-0.917324,
-1.198299
],
[
1.54777,
1.525086,
2.650014
],
[
1.89634,
1.148815,
1.859777
],
[
1.990369,
3.938337,
-0.461579
],
[
2.854184,
-0.068445,
-1.152441
]
] |
[] | null | null | null | null | null | null | 6.126877
| 2.645978
| null |
CO_9996014819566605740827768
|
9996014819566605740827768534520342393664909633147247316777397806271745278630911357761739643729883182709851907464481619889364659051799780418845884196795591
|
6229304988005393499970548836931909243223378003347696363653564287830905773658244132860411359115019202226428260529549434411227999922114074149668174914400873
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.17377,
2.37789,
9.16604
],
[
1.15901,
7.34176,
-0.09298
],
[
4.43089,
3.91422,
2.6313
],
[
5.35266,
4.81041,
-0.04919
],
[
0.25197,
9.13503,
7.90249
],
[
-0.04651,
8.71562,
5.23595
],
[
8.67073,
4.7851,
8.60667
],
[
1.31285,
3.62499,
2.6342
],
[
2.82919,
7.8933,
5.49303
],
[
8.17787,
2.74174,
6.36592
],
[
2.86605,
9.40116,
-0.04722
],
[
7.74619,
0.39869,
1.31563
],
[
0.40364,
1.38493,
0.83204
],
[
6.75721,
7.35885,
-0.4908
],
[
0.89913,
6.79982,
3.23099
],
[
5.56026,
3.71765,
5.51813
],
[
0.56101,
1.57093,
4.94135
],
[
3.78596,
1.0136,
5.2587
],
[
4.34283,
5.9786,
7.53514
],
[
5.2381,
0.8824,
2.48421
],
[
3.10466,
6.66057,
6.65132
],
[
9.51283,
1.98629,
5.78565
],
[
0.6671,
7.31608,
1.75104
],
[
6.85713,
0.42398,
2.6594
],
[
7.59875,
6.00734,
8.38698
],
[
5.69908,
3.02327,
9.20879
],
[
4.28587,
0.80341,
3.84403
],
[
4.95958,
4.44075,
4.09579
],
[
3.85457,
9.16047,
5.3211
],
[
4.37369,
4.72933,
1.16515
],
[
0.55484,
2.65004,
3.62952
],
[
-0.20027,
7.31506,
4.36513
],
[
-0.13711,
7.76753,
8.8791
],
[
7.29369,
1.71006,
0.19956
],
[
2.96624,
3.34398,
3.02721
],
[
0.83331,
2.93635,
1.15852
],
[
0.82313,
5.13378,
3.04789
],
[
9.21969,
0.76491,
1.61809
],
[
2.76102,
7.69297,
-0.16027
],
[
1.75814,
0.42475,
1.21614
],
[
7.3132,
8.78349,
0.0775
],
[
4.02714,
4.91561,
8.65839
],
[
5.54833,
5.07694,
6.46949
],
[
9.1873,
8.85494,
6.17425
],
[
4.41208,
0.10843,
1.17223
],
[
0.34269,
5.33757,
9.31476
],
[
5.42583,
2.55599,
2.28564
],
[
8.40247,
4.28869,
-0.24993
],
[
4.62224,
2.19584,
6.0347
],
[
1.52108,
8.83685,
5.99836
],
[
-0.0633,
0.07683,
4.5482
],
[
8.86024,
4.00647,
7.18019
],
[
1.95577,
-0.46469,
8.8522
],
[
2.16861,
1.36156,
5.4875
],
[
9.57414,
0.42409,
8.85553
],
[
7.02546,
3.22725,
5.33995
],
[
2.34633,
7.11711,
3.92792
],
[
5.17456,
7.14117,
8.24673
],
[
6.28959,
6.0104,
0.46559
],
[
7.16235,
2.01718,
7.56265
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7381"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1277197577474660299254917
|
12771975774746602992549174428559899995797223887811761308206597697348925994788183951751856015360268038533110884356860890895336317724089422890325727919192304
| 2025-04-16T20:43:32
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.314447
|
[
[
1.883315,
2.850534,
1.102438
],
[
3.488581,
-0.618279,
-4.281722
],
[
-2.044826,
1.305526,
1.602969
],
[
0.211807,
0.05813,
0.256418
],
[
0.891415,
0.492536,
1.263678
],
[
1.138257,
-0.873356,
-3.064596
],
[
-2.445805,
-0.156906,
-4.46134
],
[
0.835973,
2.533978,
-3.057117
],
[
-3.592217,
-2.87452,
1.962131
],
[
-2.303143,
0.150712,
-1.543781
],
[
1.818568,
-1.022122,
4.050195
],
[
2.509198,
-2.183555,
2.998616
],
[
2.822097,
3.893045,
-0.853928
],
[
-2.554637,
0.248463,
-0.673507
],
[
2.936306,
1.772744,
-2.545659
],
[
2.23728,
-2.544887,
-2.975805
],
[
-4.943593,
-0.787799,
-0.246719
],
[
1.446753,
-0.320811,
-2.153211
],
[
-1.204483,
4.250279,
2.619175
],
[
-0.651739,
-1.482398,
-3.164295
],
[
-0.487562,
1.268066,
-2.365958
],
[
2.313109,
-2.00368,
-0.806869
],
[
-1.126524,
-0.767238,
4.043898
],
[
-0.52701,
0.219572,
-0.279755
],
[
4.113009,
-2.061525,
0.918833
],
[
0.715909,
-2.221557,
0.041222
],
[
-0.609008,
0.660154,
0.948
],
[
0.581521,
0.172941,
1.807089
],
[
0.781779,
1.409747,
1.221638
],
[
-0.220686,
-2.716247,
2.822666
],
[
0.171436,
-0.209302,
-0.69848
],
[
-1.778894,
1.584576,
2.189667
],
[
-0.052008,
-2.302237,
2.004287
],
[
-1.916436,
2.39978,
-2.290687
],
[
1.758637,
0.320108,
-1.099205
],
[
-0.036398,
-1.998636,
2.132022
],
[
-1.258937,
-4.043831,
-0.645266
],
[
-5.395278,
-2.422641,
0.967402
],
[
0.398545,
2.073274,
-1.706441
],
[
0.055335,
-0.748737,
-1.235922
],
[
0.026409,
2.20864,
0.699266
],
[
0.350166,
-0.684519,
-1.512936
],
[
-0.359857,
-1.288558,
-0.895671
],
[
-1.932812,
0.293731,
1.268864
],
[
-0.776392,
1.096717,
2.394675
],
[
0.856838,
3.347959,
1.922842
],
[
0.966624,
-0.396799,
-0.396732
],
[
-2.432516,
-2.052629,
-0.575183
],
[
-2.789344,
-0.220641,
-1.452466
],
[
-0.606212,
0.744028,
0.243343
],
[
1.884905,
1.184641,
1.861252
],
[
-0.348096,
0.716037,
3.294113
],
[
-0.548457,
0.471389,
-2.462103
],
[
3.674891,
-0.074396,
0.138115
],
[
0.236984,
0.144178,
-1.22338
],
[
1.144598,
0.226066,
0.226236
],
[
0.844824,
0.728164,
0.123247
],
[
0.009259,
0.590712,
0.135576
],
[
0.180938,
-0.762041,
-0.192775
],
[
-0.353358,
0.436736,
1.577164
]
] |
[] | null | null | null | null | null | null | 5.992836
| 2.927338
| null |
CO_1315940119533297918258977
|
13159401195332979182589773057521108373484362393002419079575662992034443777080991737974206262722857272148387867538306834949551812478818966129384862041866710
|
9275657558638506332229748835991291690781687242545890967479769699448204668316107272189182718440756681155557616550825433482906722107217008201701060812930752
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.92425,
2.74765,
9.25814
],
[
0.47447,
7.51097,
1.10504
],
[
4.22254,
3.91914,
2.53235
],
[
5.0878,
5.70909,
0.12304
],
[
0.22039,
9.07355,
8.83989
],
[
0.33256,
8.84745,
5.90911
],
[
9.24462,
5.46835,
-0.57364
],
[
1.19556,
3.69956,
3.49757
],
[
3.21832,
8.07235,
5.39869
],
[
8.37375,
3.36856,
6.86679
],
[
2.55943,
9.38444,
0.77814
],
[
7.49031,
0.82433,
1.21599
],
[
0.47691,
1.5739,
1.65916
],
[
6.92568,
7.64206,
-0.46279
],
[
0.65343,
6.81314,
3.95306
],
[
5.56026,
3.71765,
5.51813
],
[
0.751,
1.85033,
5.85259
],
[
3.86507,
1.2113,
5.70267
],
[
4.62113,
5.92745,
7.393
],
[
4.8669,
1.15515,
2.60685
],
[
3.73585,
7.07802,
6.6734
],
[
-0.29108,
2.66508,
6.89069
],
[
-0.15167,
7.31435,
2.49395
],
[
6.50081,
0.87916,
2.53373
],
[
8.07017,
6.61514,
-0.36287
],
[
5.76829,
4.02264,
9.42241
],
[
4.19589,
1.24052,
4.03837
],
[
5.30402,
3.91441,
3.78668
],
[
4.14302,
9.32594,
5.08086
],
[
4.2107,
5.21175,
1.36977
],
[
0.50346,
2.77816,
4.58109
],
[
-0.12728,
7.45344,
5.12538
],
[
9.88775,
8.58395,
-0.38195
],
[
7.23812,
1.93146,
0.1848
],
[
2.81483,
3.74383,
3.53302
],
[
0.8147,
3.29701,
1.88422
],
[
0.91529,
5.30034,
3.92914
],
[
9.06682,
1.33502,
1.85628
],
[
2.05397,
7.88076,
1.47809
],
[
1.76049,
0.74537,
2.27814
],
[
7.3543,
9.12847,
-0.09468
],
[
3.74793,
5.54076,
8.77222
],
[
4.97493,
4.96035,
6.25105
],
[
-0.23274,
8.80223,
7.36138
],
[
4.26262,
-0.0571,
1.42744
],
[
0.67715,
5.93829,
0.24054
],
[
4.3708,
2.50968,
1.76817
],
[
8.72945,
4.10774,
0.04828
],
[
5.10903,
2.24032,
6.30343
],
[
1.93706,
8.77359,
6.16855
],
[
-0.07505,
0.33955,
5.46528
],
[
8.87823,
4.74618,
7.50033
],
[
1.81682,
8.79532,
9.16558
],
[
2.27331,
1.60641,
6.16581
],
[
0.35516,
1.33544,
0.04745
],
[
7.18702,
3.65618,
5.65946
],
[
2.30454,
7.28845,
4.20586
],
[
5.96707,
6.70529,
7.94087
],
[
5.77181,
7.14056,
0.60441
],
[
7.4092,
2.33996,
7.74624
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1829"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1277077151740352677341249
|
1277077151740352677341249703584673759375439316616342119975667699673866689754812076532066327392974619806405163213991106449517491345830471724617948369225899
| 2025-04-16T16:52:26
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -454.320872
|
[
[
-1.887303,
-1.094722,
2.369932
],
[
-1.17995,
2.015561,
1.663132
],
[
6.870859,
-0.576765,
1.012811
],
[
-0.234857,
1.94214,
3.422074
],
[
-0.281957,
0.644863,
0.917066
],
[
2.060224,
-1.419934,
3.058616
],
[
-2.24634,
1.536458,
-3.391299
],
[
-7.541764,
-0.78461,
-1.465018
],
[
-0.58211,
-0.831155,
-2.717772
],
[
1.706257,
2.905493,
-1.003643
],
[
-6.023492,
0.558805,
-0.075263
],
[
-1.092056,
0.963671,
0.915491
],
[
2.2851,
-2.935359,
-0.239158
],
[
0.172772,
1.653851,
-1.639766
],
[
-3.095111,
3.08632,
-0.903174
],
[
2.748942,
-1.035655,
2.161575
],
[
-0.58732,
1.370023,
-1.085085
],
[
2.909243,
-0.569801,
2.657819
],
[
-0.083309,
2.288646,
0.695579
],
[
2.430773,
-0.973671,
-1.646796
],
[
1.605204,
-2.801186,
2.805495
],
[
-3.871709,
1.214571,
2.812566
],
[
0.682587,
-0.812525,
1.587878
],
[
1.293889,
2.802857,
-0.040327
],
[
4.477572,
-3.174739,
-0.314448
],
[
2.427093,
-3.782053,
-0.671232
],
[
-2.343517,
-1.617749,
2.283574
],
[
-2.240625,
2.198743,
-3.27495
],
[
-3.674105,
1.53991,
-0.730297
],
[
-1.178147,
1.121966,
-2.319961
],
[
1.882358,
-0.382642,
-0.342572
],
[
0.618227,
-0.34748,
-0.453359
],
[
-1.383455,
-0.166642,
0.192382
],
[
0.251374,
1.354201,
-0.725012
],
[
-0.759153,
0.828873,
-0.215699
],
[
2.353209,
5.07653,
2.450061
],
[
1.93508,
-1.918928,
1.215881
],
[
-1.969454,
-0.987868,
0.892286
],
[
1.843384,
0.017373,
-0.204088
],
[
0.573746,
-1.907059,
0.042199
],
[
-0.319066,
-2.553082,
-1.744837
],
[
2.147304,
-0.539469,
-0.380748
],
[
1.037375,
-2.269261,
-1.260949
],
[
-0.134406,
-0.760136,
-2.612813
],
[
5.003542,
3.035715,
1.855008
],
[
-1.390685,
-0.198224,
-0.011829
],
[
0.75117,
-1.613113,
-3.11957
],
[
-0.265501,
0.469895,
0.26695
],
[
-2.805153,
0.203129,
-0.446543
],
[
-2.033837,
2.447397,
0.790563
],
[
0.386457,
1.036466,
-2.605316
],
[
-0.736026,
0.36563,
1.54344
],
[
-0.026273,
-0.767496,
-0.864315
],
[
2.670488,
-2.014596,
-0.159953
],
[
-0.428974,
-3.039264,
-3.639664
],
[
0.511784,
0.812693,
0.151281
],
[
1.576424,
-0.220545,
-1.080817
],
[
-0.86102,
0.857909,
-0.434735
],
[
-2.989913,
-2.074605,
2.497562
],
[
-0.956705,
-0.170443,
1.528813
]
] |
[] | null | null | null | null | null | null | 7.7227
| 3.139804
| null |
CO_5126214153946636272348656
|
5126214153946636272348656326813630142038209983722993870860878555065425338792730853894494171018833185305449303802827172779836184129219049691669909050016165
|
10167052950028998358890591306731711491409090240755632592606547946557285631088962207553516472495457305061370771696571472204339274882453196237970030809886116
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.49731,
2.81011,
8.76838
],
[
1.60129,
7.45146,
0.01432
],
[
4.58113,
4.19081,
2.4873
],
[
5.81574,
5.6763,
-0.09579
],
[
0.71003,
-0.23275,
8.72225
],
[
0.43809,
8.82299,
5.23918
],
[
9.57844,
4.816,
8.6894
],
[
1.69875,
3.97568,
2.60684
],
[
3.52256,
8.2263,
5.39548
],
[
8.68311,
3.05803,
6.24999
],
[
3.12554,
0.0502,
0.45207
],
[
7.92941,
0.7559,
0.82186
],
[
0.61802,
1.83551,
1.16442
],
[
7.28004,
7.11195,
8.98657
],
[
1.4879,
6.91085,
3.18559
],
[
5.56026,
3.71765,
5.51813
],
[
1.0873,
1.85224,
4.9272
],
[
4.18431,
1.16914,
4.98866
],
[
4.81765,
6.11712,
7.39667
],
[
5.25326,
1.16415,
2.05022
],
[
4.01357,
7.30195,
6.52809
],
[
0.10073,
2.66165,
5.82852
],
[
1.07491,
7.62482,
1.5967
],
[
6.68118,
0.27194,
1.85181
],
[
8.57507,
6.26848,
8.76293
],
[
6.12379,
4.07082,
8.8481
],
[
4.77242,
0.98181,
3.52134
],
[
5.04499,
4.05971,
4.09969
],
[
4.73727,
9.31746,
5.08915
],
[
5.56695,
5.17455,
1.609
],
[
0.99837,
2.96268,
3.6999
],
[
0.1927,
7.57934,
4.22234
],
[
0.62131,
8.05024,
8.88594
],
[
7.45165,
2.04757,
-0.13129
],
[
3.12676,
4.06716,
2.00638
],
[
0.77633,
3.34022,
1.29611
],
[
0.93286,
5.45801,
2.75431
],
[
9.36437,
1.15846,
1.54927
],
[
2.9924,
8.20433,
0.17182
],
[
2.11034,
1.1314,
1.45946
],
[
8.10714,
9.23889,
-0.59283
],
[
4.10672,
5.7512,
8.91094
],
[
4.77286,
4.83327,
6.47479
],
[
-0.14991,
9.30672,
6.81278
],
[
4.52976,
0.19976,
0.92741
],
[
1.13077,
5.35237,
9.4118
],
[
5.24989,
2.76805,
2.17262
],
[
9.10317,
4.2029,
-0.49267
],
[
5.37583,
2.08749,
5.81792
],
[
2.02725,
8.56462,
5.75608
],
[
0.36932,
0.41862,
5.03556
],
[
9.53058,
4.30101,
7.05216
],
[
2.33676,
0.15129,
8.91416
],
[
2.66675,
1.89831,
5.28164
],
[
0.05038,
1.14457,
9.51204
],
[
7.2782,
3.61881,
5.4888
],
[
2.8291,
7.18806,
4.04976
],
[
6.35749,
6.68407,
7.65576
],
[
6.88928,
6.96574,
0.22651
],
[
8.00611,
2.10605,
7.35807
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_708"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1277056805147678494596639
|
12770568051476784945966393978031141800533454876943697638980376610678708755398640437874393235373551876128617552305606522050821368312547138112433599196194819
| 2025-04-16T18:31:06
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -455.567174
|
[
[
-0.731707,
-3.456838,
0.048664
],
[
2.433577,
1.709597,
0.074183
],
[
1.644578,
0.09604,
0.364551
],
[
1.560334,
2.223035,
-2.81713
],
[
-3.876467,
1.918293,
-0.622446
],
[
-1.034346,
-5.298319,
3.384903
],
[
1.756626,
-1.717692,
-2.431458
],
[
-1.713498,
-0.601019,
1.47878
],
[
5.260833,
1.583419,
-0.523972
],
[
3.112119,
1.671022,
-4.99705
],
[
2.26425,
2.718022,
0.913411
],
[
-1.182886,
3.043049,
4.347511
],
[
0.992589,
-3.058061,
1.90007
],
[
-0.832084,
0.212469,
-2.182046
],
[
-0.066634,
-0.229441,
2.652783
],
[
3.064761,
-2.782922,
-4.255342
],
[
-0.671122,
0.157429,
3.5376
],
[
5.65356,
-4.731783,
1.562534
],
[
1.121751,
2.662107,
0.659077
],
[
3.481021,
-0.998525,
-2.795597
],
[
-1.204551,
-1.895396,
-0.88215
],
[
2.461652,
-0.222251,
-1.522167
],
[
-0.655067,
-0.959789,
-0.901849
],
[
-1.168245,
1.011439,
-1.980864
],
[
0.62846,
0.428674,
0.365147
],
[
-0.11752,
-0.466682,
1.398779
],
[
-1.790594,
0.560961,
-1.312914
],
[
-0.569317,
2.082856,
2.183547
],
[
-2.375843,
1.032225,
-0.309307
],
[
-0.626755,
-1.23436,
2.632623
],
[
1.028766,
0.46222,
-2.33914
],
[
1.241499,
-0.79294,
-1.443781
],
[
0.656874,
-0.654632,
0.899591
],
[
-1.946078,
0.813556,
-0.858011
],
[
2.931279,
0.06593,
-0.220104
],
[
1.945649,
4.998635,
0.766807
],
[
-1.005116,
4.906413,
-0.554991
],
[
-3.682198,
-2.72635,
0.357629
],
[
-2.995614,
-4.859907,
-0.604928
],
[
0.431022,
0.885111,
1.010052
],
[
-0.857357,
-4.814435,
-1.132762
],
[
-1.782687,
0.043116,
0.978238
],
[
-0.583064,
0.596433,
-0.223984
],
[
2.677924,
0.6124,
-1.623818
],
[
-0.359764,
-0.793664,
0.012392
],
[
-1.21639,
0.255621,
-0.216475
],
[
-0.384471,
0.106433,
-1.382679
],
[
2.986389,
4.756695,
0.912905
],
[
-1.781751,
1.513427,
0.949559
],
[
-2.802047,
1.370615,
1.909225
],
[
0.303078,
0.867635,
-1.504331
],
[
-0.333927,
0.543589,
3.181869
],
[
1.18157,
0.643142,
-1.612842
],
[
-3.988718,
1.690248,
-0.662368
],
[
0.160662,
-2.351168,
-6.110153
],
[
-2.403157,
0.669213,
3.777557
],
[
-1.477128,
-1.415513,
-0.069535
],
[
0.414635,
-0.487011,
3.396195
],
[
-2.245854,
0.161498,
0.521115
],
[
-2.959983,
-2.524799,
1.907586
]
] |
[] | null | null | null | null | null | null | 7.536181
| 3.332338
| null |
CO_2374607384698796856576304
|
2374607384698796856576304288669465343655233240110430031545384375976591088102025006572736081848246130730143193384415030335327826345235731815678616609753644
|
1185964268987462006936211487565529463286874704323318379925247106209787531718839217438489984821379976830143257057913002331205049965264393675596435690395949
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.70721,
2.4166,
9.477
],
[
0.63717,
7.10935,
1.04561
],
[
3.88681,
3.75788,
2.72814
],
[
5.00892,
5.01588,
0.21347
],
[
0.0823,
8.95469,
9.1051
],
[
-0.02712,
9.16639,
6.08392
],
[
8.88696,
5.20608,
-0.35462
],
[
0.89196,
3.82016,
3.56703
],
[
2.78693,
8.15935,
5.98302
],
[
7.98493,
3.21191,
7.03654
],
[
2.37406,
9.2897,
1.05783
],
[
7.51111,
0.57225,
1.67114
],
[
0.16738,
1.41958,
2.12129
],
[
6.93548,
7.45304,
-0.1783
],
[
0.69681,
7.03384,
4.03717
],
[
5.56026,
3.71765,
5.51813
],
[
0.52633,
2.10237,
6.12107
],
[
3.55763,
1.3314,
5.87804
],
[
4.67435,
6.00597,
7.48279
],
[
4.62183,
0.85977,
3.05924
],
[
3.6897,
7.2427,
7.03308
],
[
9.44556,
2.4434,
7.00328
],
[
0.21884,
7.56554,
2.59277
],
[
6.3463,
0.50639,
3.02613
],
[
8.30875,
6.61962,
0.05859
],
[
5.26882,
3.12097,
9.46538
],
[
4.02312,
0.63544,
4.49237
],
[
5.19134,
3.75703,
3.78753
],
[
3.98962,
-0.30533,
6.57862
],
[
3.92546,
4.75916,
1.33274
],
[
0.31873,
3.14196,
4.99139
],
[
9.61557,
7.73396,
4.81536
],
[
0.1015,
8.04742,
-0.21538
],
[
7.27697,
1.62657,
0.47624
],
[
2.44973,
3.86606,
3.4562
],
[
0.36549,
2.92884,
2.31021
],
[
0.60039,
5.296,
4.06827
],
[
8.83905,
1.21828,
2.58764
],
[
2.34977,
7.76054,
1.2882
],
[
1.35812,
0.33946,
2.51303
],
[
7.34168,
9.00741,
0.33329
],
[
4.14511,
5.04961,
8.64255
],
[
5.24047,
5.03636,
6.31491
],
[
9.17249,
8.98167,
7.31865
],
[
3.99723,
-0.11302,
1.91311
],
[
0.48469,
5.5137,
0.63484
],
[
4.12147,
2.22966,
2.34982
],
[
8.25694,
3.76454,
0.22302
],
[
4.98197,
2.24401,
5.99599
],
[
1.50974,
8.83488,
6.52831
],
[
-0.15657,
0.67732,
5.781
],
[
8.40162,
4.60811,
7.78124
],
[
2.00552,
9.71243,
-0.4601
],
[
2.23644,
1.82795,
6.55899
],
[
9.77438,
0.87405,
0.35911
],
[
7.36533,
3.41693,
5.3772
],
[
2.29785,
7.58569,
4.48815
],
[
6.00411,
6.90796,
8.02612
],
[
6.15737,
6.18628,
0.60409
],
[
7.1372,
2.29424,
7.91427
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_8994"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1277727999072884238835092
|
12777279990728842388350924125244356456082817803147805155109287990268861008498636385420920788232796307126490372618468471328369981644835514110628526265585496
| 2025-04-16T20:07:31
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.067133
|
[
[
-3.664208,
0.706126,
4.414489
],
[
-1.853208,
0.52602,
-0.830447
],
[
1.99099,
3.060854,
-0.868158
],
[
4.065291,
-2.938982,
4.258509
],
[
-0.491879,
-0.169094,
-0.482238
],
[
1.105777,
4.742423,
5.565992
],
[
-1.475703,
0.513543,
0.895168
],
[
-1.336177,
-0.052009,
-1.705224
],
[
-1.35371,
-0.096549,
-1.398201
],
[
-3.225743,
3.227877,
-0.372452
],
[
4.703493,
-0.402701,
2.518137
],
[
-0.248041,
2.503767,
-1.389026
],
[
-2.042479,
1.135625,
1.659663
],
[
-0.67891,
-3.626106,
4.264489
],
[
-1.939602,
-2.701132,
-1.012045
],
[
-0.079064,
-0.693814,
-0.872777
],
[
4.841296,
2.105288,
-0.723907
],
[
0.621042,
-0.737683,
2.742204
],
[
1.092677,
-1.227278,
0.589835
],
[
0.801864,
-6.826108,
-2.495412
],
[
-2.725002,
3.270286,
-1.739035
],
[
1.598011,
-1.240283,
-0.016253
],
[
1.994249,
-0.60919,
2.285722
],
[
0.525315,
2.558751,
0.24875
],
[
3.182608,
-1.979999,
-0.346444
],
[
0.108464,
1.294764,
-1.271042
],
[
0.179835,
-1.099506,
-3.346503
],
[
-0.262893,
-1.628318,
0.442165
],
[
1.387296,
2.11306,
-0.758626
],
[
-0.452892,
-0.075545,
1.43066
],
[
-0.514529,
0.919285,
0.80297
],
[
-2.999571,
-3.134385,
-2.522884
],
[
0.85886,
0.332408,
0.018013
],
[
0.886461,
-0.866509,
1.749009
],
[
-1.612943,
-1.507977,
1.908927
],
[
0.292616,
1.173454,
-0.207757
],
[
1.383754,
-0.88731,
-0.908288
],
[
0.053651,
-0.049377,
-0.235775
],
[
0.344723,
-0.949708,
-0.705706
],
[
0.445359,
-1.074689,
-2.760492
],
[
0.601432,
0.989376,
0.759157
],
[
-1.584162,
2.099363,
-5.764503
],
[
0.624334,
-1.679992,
1.210016
],
[
-1.601267,
-0.892504,
-0.510626
],
[
-2.620085,
0.829595,
-0.969139
],
[
0.503255,
0.780682,
0.502728
],
[
-0.278765,
2.907383,
-0.436105
],
[
1.796597,
0.115234,
-0.224214
],
[
0.067011,
2.574778,
0.353839
],
[
1.837644,
-0.914467,
-0.547054
],
[
-0.400454,
-0.593416,
-1.33391
],
[
0.117848,
-0.982055,
-1.256735
],
[
-0.840217,
0.88598,
3.15842
],
[
-2.053607,
-0.721489,
0.562326
],
[
0.67902,
0.612883,
1.002674
],
[
-3.605357,
-1.913591,
1.35246
],
[
2.175879,
0.289579,
0.654343
],
[
-2.579135,
-0.580105,
-4.142865
],
[
-0.236086,
0.499296,
-0.744521
],
[
1.899642,
0.059274,
-2.45183
]
] |
[] | null | null | null | null | null | null | 7.395511
| 2.891978
| null |
CO_7760088081772237708680602
|
7760088081772237708680602628945864201729152544235621164052295845243216139741033699022974455701653128490967880837005582003518951091144921750662290817781495
|
7170448973733057561339547915317328948312986332181942319313925612186387364629629183425484853233253517170313994352497403235684695234106581860330873522681456
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.59318,
2.5002,
9.33611
],
[
0.35344,
7.2331,
1.09208
],
[
3.81147,
3.76335,
2.81561
],
[
4.72882,
5.36027,
0.22542
],
[
-0.23265,
8.86125,
8.82125
],
[
9.58428,
8.44019,
5.56203
],
[
8.69004,
5.33005,
-0.47965
],
[
0.79725,
3.74459,
3.52355
],
[
2.44406,
7.82603,
6.08819
],
[
8.10976,
3.16322,
6.97151
],
[
1.97187,
9.4219,
0.77278
],
[
6.92738,
0.47875,
1.43562
],
[
9.92103,
1.33275,
1.3019
],
[
6.4325,
7.60962,
-0.44841
],
[
0.36016,
6.86346,
3.92354
],
[
5.56026,
3.71765,
5.51813
],
[
0.16971,
1.59648,
5.83842
],
[
3.45632,
1.0286,
5.91675
],
[
4.16194,
5.73772,
7.61676
],
[
4.33003,
0.8875,
3.02973
],
[
3.00084,
6.44827,
6.85011
],
[
9.39627,
2.40221,
6.5524
],
[
9.49994,
7.30557,
2.12714
],
[
5.86902,
0.14788,
2.68818
],
[
7.63369,
6.59536,
-0.26152
],
[
5.63105,
3.96017,
-0.20319
],
[
3.64355,
0.59391,
4.44113
],
[
4.99607,
4.15441,
3.96985
],
[
3.38911,
9.1221,
6.10812
],
[
4.02857,
4.69312,
1.49519
],
[
0.45162,
2.41224,
4.45525
],
[
9.46704,
7.11722,
4.88035
],
[
9.63447,
8.15128,
-0.43528
],
[
6.56942,
1.67776,
0.19301
],
[
2.32103,
4.29722,
3.12564
],
[
0.19659,
2.94507,
2.14
],
[
0.04926,
5.18426,
3.98267
],
[
8.44905,
0.81423,
1.96459
],
[
1.77518,
7.90006,
1.39332
],
[
1.13081,
0.59233,
2.42427
],
[
6.7502,
9.09127,
-0.21363
],
[
3.40155,
4.92843,
8.94159
],
[
4.85378,
4.97259,
6.32097
],
[
8.95156,
8.80426,
7.05983
],
[
3.59149,
9.58723,
1.3593
],
[
0.15442,
5.70601,
0.52289
],
[
3.97518,
2.2291,
2.37117
],
[
8.04234,
3.99359,
0.21017
],
[
4.87525,
1.99845,
5.93916
],
[
1.04549,
8.48851,
6.63578
],
[
9.51661,
0.09775,
5.343
],
[
8.50732,
4.50054,
7.86647
],
[
1.45315,
8.80058,
8.95576
],
[
2.02968,
1.72682,
6.21814
],
[
9.75315,
1.02264,
-0.3177
],
[
7.4111,
3.85951,
5.54877
],
[
1.77335,
7.37328,
4.47617
],
[
5.36206,
6.73941,
8.13539
],
[
5.42977,
6.77516,
0.68505
],
[
6.90285,
2.33423,
7.79848
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5964"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1277929547628588408893334
|
12779295476285884088933347343681980001735413498739970087173864792452040089750170341071599485568674687790475964102684068308205096348505202180392756124109241
| 2025-04-16T20:48:50
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -460.085555
|
[
[
-0.918598,
-2.987323,
-1.778331
],
[
-1.856947,
-3.801634,
1.610282
],
[
1.618373,
-2.155613,
-1.316631
],
[
0.931143,
2.213757,
-1.657285
],
[
2.176792,
-0.052757,
2.196826
],
[
1.354971,
2.566075,
2.660551
],
[
0.924849,
-1.156721,
-0.175569
],
[
-3.492405,
-0.458646,
1.064617
],
[
2.04426,
0.048032,
0.17076
],
[
1.516268,
1.355187,
1.266902
],
[
-2.875867,
1.305998,
1.679427
],
[
0.55579,
-1.663759,
1.431609
],
[
-0.000502,
-1.556378,
1.308831
],
[
0.972768,
1.650276,
-1.042278
],
[
-0.942308,
-0.532436,
0.52242
],
[
3.001476,
-2.010115,
-0.76885
],
[
-3.54258,
1.006023,
-1.143168
],
[
-1.061463,
-3.573182,
3.543006
],
[
-3.19301,
4.643829,
1.151952
],
[
-0.130352,
-1.740708,
0.125186
],
[
0.623443,
-2.799994,
0.65962
],
[
1.509781,
-0.520051,
-0.974944
],
[
-0.589984,
1.730011,
2.133766
],
[
0.091787,
0.797575,
-1.180506
],
[
-1.594337,
1.837713,
-0.625351
],
[
-0.34462,
0.922345,
0.548594
],
[
1.071964,
0.568877,
-4.0392
],
[
1.354467,
-0.774718,
-0.500534
],
[
0.690291,
2.739488,
-2.601836
],
[
-0.649038,
2.126685,
-0.810816
],
[
1.643735,
-1.7744,
-0.04708
],
[
0.833187,
-1.26643,
-1.155655
],
[
-0.878436,
0.223554,
-0.807291
],
[
-0.573714,
0.428041,
0.331363
],
[
-4.000405,
0.629206,
-0.263584
],
[
2.177444,
1.974706,
1.202831
],
[
2.650139,
0.817219,
-0.507906
],
[
-2.660639,
0.648815,
-0.641829
],
[
2.844191,
1.489739,
-1.075179
],
[
1.084454,
-0.089639,
-1.193693
],
[
-0.913252,
-2.104026,
-0.285829
],
[
2.846155,
-0.221643,
-0.440309
],
[
-0.340854,
-0.501071,
0.812141
],
[
-0.703325,
-1.362592,
-2.762173
],
[
2.765507,
0.936632,
1.050668
],
[
0.584429,
0.122968,
-2.070866
],
[
0.078918,
0.047162,
2.018457
],
[
1.673288,
2.372418,
1.227809
],
[
-0.654195,
1.614108,
0.000384
],
[
-3.094011,
-1.807821,
-1.417653
],
[
-0.300569,
0.802027,
0.210176
],
[
-0.841303,
0.000206,
-0.592199
],
[
-0.131232,
-0.787293,
-1.050611
],
[
1.545076,
1.243977,
0.493665
],
[
0.851157,
-0.795379,
-0.110013
],
[
-1.889002,
1.051358,
-0.414218
],
[
-0.101085,
-1.194432,
1.170347
],
[
-0.081674,
0.202987,
1.145297
],
[
-2.64699,
-1.937598,
0.684346
],
[
-1.02624,
-0.476093,
1.042368
]
] |
[] | null | null | null | null | null | null | 5.75217
| 2.547779
| null |
CO_2596085406848576431809594
|
2596085406848576431809594985012848353321162730126614446794257465959682377141113753217397927956036872511765825239802090813476977114031575237373195120066996
|
8746641247599117975149612878088982959669537304218200790607119904604606494860378131910691653405698192626500071642514054460773265758797201452107507612096597
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.70499,
2.95618,
9.41611
],
[
0.42288,
7.90949,
0.53544
],
[
4.07523,
4.17533,
2.89694
],
[
4.88461,
5.49236,
0.20736
],
[
-0.30797,
0.10987,
9.12483
],
[
-0.02781,
9.15038,
5.71102
],
[
8.70237,
4.99642,
9.27077
],
[
1.01582,
4.20577,
3.47582
],
[
2.64074,
8.28928,
5.7038
],
[
8.211,
3.22564,
6.82586
],
[
2.28027,
0.06874,
0.8282
],
[
7.21233,
0.90405,
1.30189
],
[
-0.02758,
1.88769,
1.61202
],
[
6.81874,
7.6675,
-0.52776
],
[
0.4554,
7.33371,
3.61763
],
[
5.56026,
3.71765,
5.51813
],
[
0.79734,
2.13369,
5.82615
],
[
3.81311,
1.24238,
5.47384
],
[
4.42912,
5.88817,
7.44381
],
[
4.44801,
1.21662,
2.48875
],
[
3.42997,
7.10118,
6.53656
],
[
9.58194,
2.38574,
6.61525
],
[
0.03528,
7.76089,
2.11467
],
[
6.05175,
0.76509,
2.56217
],
[
8.28841,
6.91854,
-0.45581
],
[
5.25564,
3.676,
9.38488
],
[
3.6613,
0.82975,
3.96697
],
[
4.99129,
4.46424,
4.18977
],
[
3.87634,
-0.32345,
6.35727
],
[
4.42383,
5.11129,
1.68545
],
[
0.45706,
3.5218,
4.8977
],
[
9.37646,
7.87564,
4.48286
],
[
9.80735,
8.96499,
-0.79766
],
[
6.87885,
2.10995,
0.30216
],
[
2.67725,
4.16515,
3.59731
],
[
0.13205,
3.34091,
2.26936
],
[
0.13402,
5.65136,
3.66068
],
[
8.7715,
0.95876,
1.98314
],
[
1.95807,
8.22694,
0.55139
],
[
1.23865,
0.89716,
1.99544
],
[
7.08486,
9.31013,
-0.16721
],
[
3.42624,
5.48555,
8.86845
],
[
4.93257,
4.66696,
6.60569
],
[
9.22745,
-0.13209,
7.28119
],
[
3.74831,
0.29634,
1.28954
],
[
0.41283,
6.16002,
0.48964
],
[
4.24631,
2.75909,
1.98666
],
[
8.2758,
4.3084,
0.10442
],
[
5.16987,
2.09635,
5.69889
],
[
1.51058,
9.07557,
6.55738
],
[
0.26187,
0.65279,
5.24546
],
[
8.89196,
4.5229,
7.71928
],
[
1.35518,
0.35827,
9.45018
],
[
2.35619,
1.84218,
6.0007
],
[
9.46677,
1.89064,
-0.34592
],
[
7.28726,
3.55859,
5.52518
],
[
1.94453,
7.98591,
4.12566
],
[
5.76979,
6.7719,
7.86176
],
[
5.9926,
6.808,
0.52463
],
[
7.14031,
2.59405,
7.85189
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_910"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1278750558733632566008883
|
12787505587336325660088833299445314517790938027812536972208994372265810216880395132053199168468839730474339154040703953314616532299822107251108191383680654
| 2025-04-16T21:43:16
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.896762
|
[
[
-1.832489,
1.021817,
4.40656
],
[
0.866596,
-0.869738,
0.734065
],
[
-1.948565,
-2.763496,
1.378411
],
[
1.062457,
-4.601634,
-2.294955
],
[
1.497435,
-3.324823,
-0.368255
],
[
0.854025,
1.117316,
4.181234
],
[
0.212947,
0.456855,
0.87883
],
[
-0.897644,
1.094957,
-1.765227
],
[
-0.652535,
0.042493,
1.53517
],
[
1.40053,
-0.987581,
-2.73506
],
[
0.188505,
-3.31621,
-3.144303
],
[
1.53668,
-2.406015,
-0.67328
],
[
-0.447055,
-1.632584,
3.261987
],
[
-0.07736,
-2.316002,
-0.141023
],
[
1.852653,
1.795491,
-0.227969
],
[
3.06498,
1.654315,
-4.246548
],
[
-4.20044,
2.037424,
1.604719
],
[
-0.673096,
0.831825,
5.523736
],
[
-0.911486,
0.888246,
-1.42302
],
[
1.534875,
0.388078,
-1.613985
],
[
0.560527,
-0.58213,
1.848702
],
[
0.669717,
0.828618,
-0.106639
],
[
0.220597,
0.523218,
-0.864397
],
[
-1.288463,
1.102176,
-0.834843
],
[
1.460262,
-2.172498,
-0.668058
],
[
-2.124095,
-0.011705,
0.105647
],
[
-0.975823,
0.209799,
-1.754383
],
[
-0.102097,
1.070138,
-3.75152
],
[
2.525044,
3.086437,
-0.884209
],
[
-0.909566,
0.973854,
1.588152
],
[
-0.898729,
-1.785631,
1.170827
],
[
-1.409961,
-1.390897,
-1.887169
],
[
-0.85101,
0.86615,
0.412564
],
[
-1.19401,
3.255677,
-2.579968
],
[
2.39377,
0.076072,
-1.857193
],
[
1.164757,
-0.336917,
0.768322
],
[
0.457855,
-4.555255,
0.021555
],
[
1.794468,
1.269213,
-1.928922
],
[
-0.740752,
1.933846,
-0.12451
],
[
-1.344313,
3.096345,
-0.805072
],
[
-0.057538,
4.960857,
2.382517
],
[
-0.867015,
0.167138,
-0.769482
],
[
-0.185829,
1.047042,
2.981477
],
[
-0.943164,
2.409157,
-0.633244
],
[
0.681626,
-0.312827,
1.0473
],
[
1.762643,
0.337736,
1.155348
],
[
0.397972,
0.273867,
3.315397
],
[
0.900107,
0.560088,
-0.584663
],
[
-2.809988,
-6.368759,
0.01446
],
[
-1.238247,
-0.376226,
0.097584
],
[
-0.219442,
0.476439,
-0.661691
],
[
-1.804218,
-0.020352,
-0.187398
],
[
-0.64496,
-0.288859,
2.578265
],
[
4.275364,
-0.967192,
-0.390524
],
[
-0.93912,
1.50253,
-0.921087
],
[
0.046947,
-0.368189,
2.246867
],
[
-0.475174,
-1.633715,
-2.323081
],
[
-0.59654,
0.557817,
-1.66488
],
[
2.089149,
2.526474,
0.188618
],
[
-1.22076,
-1.097041,
-0.625027
]
] |
[] | null | null | null | null | null | null | 6.96113
| 2.856635
| null |
CO_8019414366184352962151824
|
8019414366184352962151824214130726341106479698047876755360991525569308470721341156037321905690725796163539513593857922175952347204183841117166199664889544
|
4472148447121756503375055785814456639128199113894915121466096849899498952518728400998184455176302253735391426007517249000776179525823763798028908806168081
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.51343,
2.98598,
9.06593
],
[
1.10857,
7.87036,
0.16077
],
[
4.4674,
4.43235,
2.63273
],
[
5.49904,
5.93319,
0.11515
],
[
0.35607,
-0.13444,
8.57694
],
[
0.33241,
8.90846,
5.15318
],
[
8.98635,
5.23101,
8.46669
],
[
1.1943,
4.16611,
2.87695
],
[
3.03078,
8.00555,
5.06929
],
[
8.48522,
3.35871,
6.35125
],
[
2.80126,
0.26277,
0.44869
],
[
7.74163,
0.82992,
0.97636
],
[
0.42283,
1.68688,
1.20134
],
[
6.61588,
7.36974,
9.03985
],
[
0.72584,
7.12093,
3.19009
],
[
5.56026,
3.71765,
5.51813
],
[
0.75816,
1.88233,
4.87834
],
[
3.84759,
1.04241,
4.5404
],
[
4.53595,
6.06514,
7.3137
],
[
4.98764,
1.42111,
1.82778
],
[
3.69331,
6.85715,
6.01335
],
[
9.56692,
2.20455,
5.73008
],
[
0.54732,
7.87341,
1.75018
],
[
6.5309,
0.74033,
2.01933
],
[
7.86954,
6.43015,
8.70471
],
[
6.7521,
4.72552,
-0.43775
],
[
4.48823,
0.73626,
3.17491
],
[
5.13004,
4.53348,
4.13436
],
[
3.90702,
9.24605,
4.62669
],
[
4.89404,
5.39671,
1.45419
],
[
0.61818,
3.34308,
4.09803
],
[
-0.12271,
7.54296,
4.53137
],
[
0.08381,
8.33542,
9.0302
],
[
7.87497,
2.20032,
0.21012
],
[
2.76925,
4.39356,
3.15064
],
[
0.65171,
3.26311,
1.55291
],
[
0.42194,
5.65991,
2.76892
],
[
9.16142,
0.80024,
1.81362
],
[
2.74947,
8.26189,
0.1147
],
[
1.77358,
0.61139,
1.67037
],
[
7.6875,
9.28706,
-0.71895
],
[
4.0644,
5.45385,
8.78222
],
[
4.95553,
4.71932,
6.51312
],
[
-0.32013,
8.89039,
6.71007
],
[
4.30565,
0.82029,
0.4526
],
[
0.36531,
5.91695,
9.31267
],
[
4.66786,
3.01371,
1.51804
],
[
9.14076,
4.48125,
-0.45542
],
[
4.85217,
2.41405,
5.13777
],
[
1.8726,
8.91195,
5.74813
],
[
0.18268,
0.35597,
4.67273
],
[
9.37424,
4.62077,
6.95994
],
[
2.01712,
0.13086,
8.66655
],
[
2.30753,
1.68403,
4.89881
],
[
-0.22094,
1.00667,
9.54497
],
[
7.24916,
3.71515,
5.24149
],
[
2.25473,
7.4202,
3.81005
],
[
5.6468,
7.14498,
7.78226
],
[
6.08901,
7.34339,
0.39587
],
[
7.73877,
2.57842,
7.55708
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_4962"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1278955722534700281988151
|
12789557225347002819881512610420022982892483831577386598746132632344776570357059032486040830851272993473399675977974241680444311561565608114546326329483727
| 2025-04-16T16:08:14
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.109281
|
[
[
-1.006492,
4.013076,
-0.149046
],
[
4.353882,
-2.804359,
-1.552763
],
[
-1.159315,
1.749346,
-0.40617
],
[
0.895917,
-1.657422,
0.298315
],
[
3.283705,
-2.579324,
2.002836
],
[
3.677159,
-0.265035,
-4.43525
],
[
-0.059277,
-2.700096,
0.711234
],
[
4.190505,
-1.612592,
0.623075
],
[
-4.270509,
-3.613076,
-0.195978
],
[
3.497257,
-1.025448,
2.666947
],
[
2.443062,
-1.278139,
-0.369181
],
[
-4.374129,
-2.075809,
-3.666011
],
[
-0.337825,
1.497821,
0.83301
],
[
2.111036,
0.209615,
-6.0355
],
[
-2.176774,
0.462299,
2.00385
],
[
0.969861,
2.564195,
0.589235
],
[
-4.072989,
2.997499,
0.13025
],
[
-1.468297,
4.766345,
-2.87928
],
[
-0.52423,
-0.383644,
1.755475
],
[
1.527552,
1.549494,
1.196225
],
[
-0.281266,
1.05043,
-1.172241
],
[
0.185588,
-0.202288,
-1.359008
],
[
-0.511015,
-0.210976,
2.646826
],
[
0.579192,
-1.891738,
-0.028919
],
[
-1.213396,
1.852437,
-0.132635
],
[
-0.268862,
0.932358,
0.804632
],
[
-1.413991,
-0.727602,
3.738683
],
[
0.0882,
-1.201418,
1.463953
],
[
1.721669,
-0.301151,
1.204617
],
[
-0.05484,
0.598376,
-0.914956
],
[
-0.720194,
-0.073436,
1.976178
],
[
0.652888,
-0.200899,
-0.355839
],
[
-3.300857,
3.346278,
-4.248627
],
[
0.0841,
-1.667879,
1.433288
],
[
-3.142584,
-1.347112,
-0.1032
],
[
-0.816881,
-0.065152,
-0.699605
],
[
-0.010017,
2.696235,
1.057603
],
[
7.421316,
1.509335,
0.183817
],
[
-1.500763,
-0.88031,
-0.485289
],
[
-1.831449,
1.175841,
1.09439
],
[
-0.404525,
2.158255,
1.92379
],
[
-0.38335,
1.500097,
-2.432802
],
[
-0.053991,
-3.248919,
-1.395826
],
[
0.900491,
-1.351156,
-1.126495
],
[
-2.639359,
-2.721311,
-2.842345
],
[
-0.402947,
0.574093,
0.352036
],
[
-0.160181,
-0.566746,
-0.651054
],
[
1.961572,
2.442219,
-0.548421
],
[
0.780643,
-0.73045,
-0.747751
],
[
-1.152569,
-0.641364,
-1.804746
],
[
1.585953,
-0.61026,
1.057636
],
[
-0.680159,
-0.126977,
-0.730847
],
[
-1.961138,
0.793636,
1.724885
],
[
3.389537,
-1.531762,
-0.298438
],
[
-0.251411,
2.201651,
2.723351
],
[
-2.153731,
1.462994,
-1.187691
],
[
-0.902031,
-0.428565,
2.886135
],
[
2.653807,
0.596682,
3.62585
],
[
-2.652777,
-3.108771,
1.898957
],
[
-0.65991,
-0.880583,
-1.657964
]
] |
[] | null | null | null | null | null | null | 7.575474
| 3.078475
| null |
CO_1220143991216702664320085
|
12201439912167026643200853668199635944273547546994125421226687557876277821273673091988352547725835774178029439115696303223175768007897348871264645544977307
|
9991694970626018335117748370205854231703274259016877363042230522588928569006383133202918412972236097802328653927446594643770813182830841665851301166962072
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.08741,
2.83502,
9.24253
],
[
0.93889,
7.76025,
0.73805
],
[
4.54848,
4.33478,
2.67821
],
[
5.43153,
5.90686,
0.21032
],
[
-0.05765,
-0.44435,
9.07201
],
[
-0.03204,
8.8386,
5.83639
],
[
8.86251,
5.12415,
8.93139
],
[
1.22145,
3.94366,
2.8698
],
[
3.09431,
8.26168,
5.39767
],
[
8.34341,
3.33749,
6.49553
],
[
2.61991,
0.13476,
0.65783
],
[
7.43529,
1.04098,
1.07261
],
[
0.23845,
1.82716,
1.20238
],
[
6.92626,
7.96325,
-0.5986
],
[
1.10115,
6.90509,
3.5467
],
[
5.56026,
3.71765,
5.51813
],
[
0.72123,
1.70592,
5.20438
],
[
3.77287,
1.23891,
5.33687
],
[
4.60601,
6.23265,
7.3285
],
[
4.79794,
1.54617,
2.17738
],
[
3.48079,
6.94436,
6.35702
],
[
-0.25606,
2.69397,
6.30573
],
[
0.44538,
7.50113,
2.17993
],
[
6.36804,
1.16552,
2.2855
],
[
7.72936,
6.2263,
9.15419
],
[
5.85424,
3.99093,
9.40203
],
[
4.1315,
1.5203,
3.61861
],
[
5.37684,
4.46294,
4.05257
],
[
4.04898,
-0.31234,
5.38352
],
[
5.00543,
5.59058,
1.74876
],
[
0.94099,
2.50515,
3.69049
],
[
-0.00499,
7.48257,
4.85121
],
[
0.17547,
8.90681,
0.07397
],
[
6.8854,
2.03828,
-0.13201
],
[
2.96674,
4.50517,
2.98854
],
[
0.86489,
3.36144,
1.41053
],
[
0.56989,
5.26998,
3.40285
],
[
8.73115,
1.46548,
1.72554
],
[
2.56345,
8.38967,
0.77747
],
[
1.62874,
1.01412,
1.52655
],
[
7.59612,
9.39981,
-0.48413
],
[
4.03374,
5.56861,
8.87527
],
[
5.49491,
5.16021,
6.52497
],
[
9.0565,
8.97345,
6.81264
],
[
4.11034,
0.85315,
0.98028
],
[
0.71656,
6.32618,
-0.1299
],
[
4.92312,
3.1035,
1.77117
],
[
8.67603,
4.24389,
0.00341
],
[
4.51964,
2.54776,
6.07072
],
[
1.73635,
8.92274,
6.15314
],
[
9.74104,
0.27522,
4.86749
],
[
8.96652,
4.68971,
7.34074
],
[
1.72449,
-0.51279,
8.97625
],
[
2.17758,
1.71908,
5.80844
],
[
9.49168,
0.92186,
9.10593
],
[
7.14169,
3.12474,
5.47539
],
[
2.61969,
7.58719,
3.72404
],
[
5.55211,
7.47869,
7.67063
],
[
6.05282,
7.54337,
0.57552
],
[
7.7275,
2.56476,
7.81022
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7502"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1279180090509265791077443
|
12791800905092657910774433144300271210406700184199254472967983484471726255813141255943695846569175228435274581846163217072855621915233022194686943427837932
| 2025-04-16T16:49:48
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.213705
|
[
[
1.38821,
0.868712,
-1.06343
],
[
0.754581,
4.237096,
0.487207
],
[
3.69413,
0.038304,
-1.037454
],
[
2.370422,
-1.64021,
1.373755
],
[
-1.903299,
-2.571836,
0.782435
],
[
0.529738,
0.071723,
-1.4295
],
[
-1.081082,
-1.154374,
1.881828
],
[
-5.316627,
-0.397042,
-1.455549
],
[
0.304174,
-2.837306,
-3.817996
],
[
-1.948073,
0.090242,
1.979443
],
[
-7.326926,
-2.188971,
-4.84034
],
[
2.660006,
2.15467,
-2.341772
],
[
-1.671847,
2.524009,
1.003026
],
[
-0.368664,
0.155191,
-1.63652
],
[
1.316547,
4.615164,
1.718895
],
[
-1.616165,
1.832583,
0.077079
],
[
1.467572,
-1.370095,
-0.165668
],
[
0.778893,
0.375825,
1.560665
],
[
0.039056,
2.823668,
0.682352
],
[
-3.904654,
3.401581,
-0.86951
],
[
2.229577,
-1.902922,
0.263362
],
[
-0.140146,
1.786296,
0.167112
],
[
0.243274,
-1.229841,
-2.051564
],
[
3.32495,
-0.968216,
0.90293
],
[
-1.847169,
1.745211,
0.378226
],
[
-2.968062,
1.170908,
0.144626
],
[
-0.061683,
0.761609,
-1.173422
],
[
-0.880113,
-1.25107,
-0.011225
],
[
1.134429,
2.412471,
0.052517
],
[
2.315572,
0.212587,
-0.265029
],
[
2.252321,
2.924519,
-1.755967
],
[
-0.643481,
-1.217108,
1.113698
],
[
0.942004,
0.16661,
-1.632974
],
[
0.375312,
-1.047974,
1.117136
],
[
0.927538,
-0.816403,
0.333217
],
[
1.36493,
-3.028526,
2.48665
],
[
-0.622949,
-1.814288,
0.449471
],
[
0.103445,
-0.441693,
0.624956
],
[
-0.421465,
0.94181,
0.427086
],
[
0.624752,
-0.824609,
-0.794912
],
[
0.027597,
-0.071847,
0.132616
],
[
-0.732891,
-0.8211,
1.367811
],
[
2.254891,
-1.719913,
-0.9249
],
[
-0.63594,
0.969975,
0.990376
],
[
5.404198,
1.826542,
0.471994
],
[
1.210306,
-1.196251,
0.770031
],
[
-1.194475,
-3.000122,
1.095373
],
[
-0.086759,
-0.798413,
-1.510468
],
[
-0.429823,
0.02506,
0.04162
],
[
-3.510691,
1.174672,
2.010497
],
[
1.43498,
1.707424,
2.008237
],
[
0.162838,
-1.603012,
-1.734871
],
[
1.919475,
-0.753401,
2.437672
],
[
-2.049617,
-1.942179,
-1.365602
],
[
0.703951,
-0.695785,
-1.983548
],
[
-1.182634,
0.445704,
0.67324
],
[
-1.172516,
0.455088,
1.89253
],
[
-0.309063,
-2.15158,
1.623404
],
[
-1.118342,
-0.64514,
-1.029304
],
[
0.839013,
0.230687,
-0.65231
]
] |
[] | null | null | null | null | null | null | 9.050101
| 2.707101
| null |
CO_7219652649347595177017163
|
7219652649347595177017163778672575741916035623304164957078556193670425016739665081653271057619450646516762054252042356556436836751276335097294373034694726
|
10978877401384700581545275358290621804710644886760931157362067302292850820219039186795466252875446925572612559155633360827238234731488992539683701146575129
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.99155,
3.47913,
-0.07725
],
[
0.46521,
7.4525,
0.96853
],
[
3.80827,
4.2408,
2.96412
],
[
4.58943,
5.80921,
0.40205
],
[
-0.08204,
-0.26225,
9.66318
],
[
-0.04075,
8.5684,
6.1273
],
[
8.54303,
5.01721,
9.15299
],
[
1.01384,
3.65841,
3.80364
],
[
2.7994,
8.11116,
5.72149
],
[
8.03345,
3.08455,
7.01857
],
[
2.31404,
-0.02066,
1.72989
],
[
6.96911,
0.82841,
1.72525
],
[
-0.05393,
1.76051,
1.9705
],
[
6.65565,
7.70483,
-0.16997
],
[
0.66599,
6.64181,
3.91607
],
[
5.56026,
3.71765,
5.51813
],
[
0.30939,
1.67261,
6.07857
],
[
3.3936,
1.36674,
5.74731
],
[
4.55074,
6.15796,
7.49043
],
[
4.45169,
1.21368,
2.91319
],
[
3.55846,
7.2047,
6.73758
],
[
9.20464,
1.90944,
6.8696
],
[
0.0355,
7.25546,
2.55286
],
[
5.93924,
0.89067,
2.95987
],
[
8.00735,
6.80167,
-0.34892
],
[
5.87419,
4.61047,
0.15478
],
[
3.4347,
1.15594,
4.16778
],
[
5.1385,
4.54932,
4.07068
],
[
3.51848,
-0.24141,
6.12804
],
[
3.43881,
5.26358,
1.63259
],
[
0.04702,
2.47849,
4.72418
],
[
9.6556,
7.42249,
4.5689
],
[
9.70635,
8.85014,
0.12349
],
[
6.58277,
2.07765,
0.61485
],
[
2.55492,
3.9689,
3.9149
],
[
0.3098,
3.48375,
2.2095
],
[
0.46723,
5.13217,
4.23222
],
[
8.47064,
1.28727,
2.2414
],
[
2.02224,
8.06514,
1.01884
],
[
1.27139,
0.98959,
2.59566
],
[
6.873,
9.21822,
0.37976
],
[
3.71626,
5.6735,
8.81693
],
[
4.80281,
4.88086,
6.57865
],
[
9.40553,
8.77113,
7.27271
],
[
3.75282,
-0.06797,
2.12511
],
[
0.35133,
6.37527,
-0.21896
],
[
4.41355,
2.88313,
2.23529
],
[
8.38687,
4.41489,
0.34501
],
[
4.77374,
2.31352,
5.91616
],
[
1.48434,
8.1957,
6.48896
],
[
-0.13319,
0.10176,
5.61913
],
[
8.50211,
4.58134,
7.61721
],
[
1.87047,
0.54163,
-0.05171
],
[
2.09843,
2.12891,
6.50638
],
[
9.56958,
1.56478,
0.02855
],
[
7.21317,
3.36384,
5.59343
],
[
2.32574,
7.23915,
4.14653
],
[
5.70738,
7.30018,
8.09235
],
[
5.61744,
7.04782,
0.95659
],
[
6.89351,
2.59592,
8.1997
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3615"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1279461098948966520734290
|
12794610989489665207342907189244412965367942734999234893279535927788555070941076627977115128427818681867264173773738505425752317295662084217355923444968839
| 2025-04-16T18:08:36
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.691093
|
[
[
2.769183,
2.668992,
-1.425955
],
[
2.3016,
-4.679749,
2.016828
],
[
-3.634812,
-3.755245,
1.532571
],
[
-0.05537,
-2.468543,
-2.111391
],
[
-0.633715,
2.197187,
-0.594152
],
[
-1.626481,
1.01097,
-0.6883
],
[
-2.254231,
-2.785467,
-1.206995
],
[
1.999782,
4.72749,
1.782175
],
[
-1.271102,
-3.228315,
-1.177251
],
[
-1.696476,
-1.552016,
1.331756
],
[
2.141981,
3.670219,
-0.227556
],
[
1.268695,
2.401948,
3.640751
],
[
-1.492106,
-1.217335,
-1.40705
],
[
0.114761,
1.756936,
3.558448
],
[
0.614306,
1.846313,
0.5142
],
[
1.605675,
-3.306988,
6.847512
],
[
1.438781,
0.377785,
-2.304244
],
[
0.389526,
-0.478382,
-2.128698
],
[
2.117976,
-0.477401,
1.700581
],
[
-0.09023,
-2.640218,
-0.846558
],
[
-0.676673,
-0.465195,
0.109431
],
[
-0.599871,
1.018725,
1.102661
],
[
0.507739,
0.658872,
-1.390785
],
[
0.095992,
0.510051,
-0.108434
],
[
-0.128702,
-0.539728,
-1.057494
],
[
0.032206,
-0.451376,
-0.609078
],
[
0.377622,
0.369779,
0.062496
],
[
0.035024,
1.394768,
-2.319509
],
[
2.017867,
4.228826,
0.53777
],
[
-0.62941,
2.621111,
-1.839516
],
[
1.433663,
-2.276891,
0.59809
],
[
1.849521,
1.978653,
0.250937
],
[
-1.522311,
1.409869,
-1.572922
],
[
-0.372897,
0.991736,
-1.792752
],
[
-0.510705,
-2.497159,
0.619518
],
[
-0.1404,
-1.388648,
0.041167
],
[
0.7006,
-2.536833,
-0.38881
],
[
-2.281849,
-1.342421,
0.789274
],
[
-2.793833,
-0.744653,
0.441567
],
[
-0.450208,
-1.214336,
-1.625598
],
[
-0.196781,
-3.10733,
-3.404981
],
[
0.361402,
-0.01386,
-1.073759
],
[
-1.973277,
3.445101,
0.871696
],
[
-1.064167,
-0.990657,
-0.36115
],
[
0.224961,
-0.244824,
0.255543
],
[
-0.226813,
2.349261,
0.829405
],
[
-0.674607,
4.902551,
0.714374
],
[
-0.967392,
-0.190387,
-2.034516
],
[
-0.019959,
0.716417,
-0.947049
],
[
2.880178,
-2.097834,
-0.797665
],
[
0.531342,
0.296083,
-0.252505
],
[
1.300171,
2.326767,
1.141779
],
[
1.61012,
-1.306875,
2.131238
],
[
-1.235042,
-1.516748,
0.408127
],
[
0.906584,
-1.792828,
0.01938
],
[
-0.304202,
1.679705,
0.519203
],
[
-1.393269,
-0.363641,
1.665666
],
[
-0.99765,
-0.218936,
-2.140879
],
[
1.882881,
2.097923,
0.823377
],
[
-1.622127,
-1.762823,
0.976846
]
] |
[] | null | null | null | null | null | null | 7.771923
| 2.747971
| null |
CO_1192053111828612473182820
|
11920531118286124731828200923896648393143128976404473520569729947751534900764970702827197175784961886111228100227168789486721521809274468538521346406760632
|
9594058000870466769990656771871977038255781041433764462389237663858017026730720079161308705213183437332186405781537833219622875681626679219121398524245426
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.08248,
3.44888,
0.19411
],
[
0.28368,
7.97682,
1.37938
],
[
4.07119,
4.13423,
2.95322
],
[
4.68261,
5.6436,
0.45036
],
[
0.1374,
0.54966,
-0.004
],
[
9.65666,
8.88028,
6.15753
],
[
8.88834,
5.77229,
-0.04404
],
[
0.88499,
4.12471,
3.83351
],
[
2.39815,
8.32228,
6.26737
],
[
8.07364,
3.4826,
7.28015
],
[
2.21289,
0.07095,
1.66537
],
[
7.18851,
0.86444,
1.9092
],
[
0.1698,
2.22121,
2.13516
],
[
6.47567,
7.69203,
0.00762
],
[
0.22676,
7.18288,
4.38582
],
[
5.56026,
3.71765,
5.51813
],
[
0.33604,
2.13426,
6.21772
],
[
3.40901,
1.4314,
6.1096
],
[
4.35952,
6.00924,
7.55982
],
[
4.50742,
1.18352,
3.17307
],
[
3.50859,
7.16257,
6.78205
],
[
9.48905,
2.69499,
7.01298
],
[
9.7379,
7.73454,
2.58655
],
[
6.13718,
0.90519,
3.26724
],
[
7.93239,
7.05755,
0.41545
],
[
5.91307,
4.58587,
0.22103
],
[
3.59183,
1.02321,
4.50581
],
[
5.23447,
4.14974,
4.08644
],
[
3.28143,
-0.16435,
6.61992
],
[
3.91756,
4.82028,
1.58658
],
[
0.01684,
3.25729,
4.9196
],
[
9.0893,
7.53312,
5.25628
],
[
9.68552,
9.12809,
0.25186
],
[
6.71643,
2.11184,
1.01876
],
[
2.60473,
4.68189,
3.70396
],
[
0.54581,
3.80495,
2.31143
],
[
0.20647,
5.62702,
4.2753
],
[
8.79252,
1.48392,
2.35128
],
[
1.97449,
8.26867,
1.34483
],
[
1.46687,
1.32068,
2.68402
],
[
6.74625,
9.18566,
0.94522
],
[
3.55013,
5.33944,
8.88873
],
[
5.24998,
4.78128,
6.71357
],
[
9.05696,
-0.29601,
8.09848
],
[
3.79943,
0.20677,
2.00471
],
[
0.368,
6.37866,
0.62307
],
[
4.23768,
2.51451,
2.3797
],
[
8.36264,
4.47765,
0.92691
],
[
4.73815,
2.35979,
6.34693
],
[
1.07139,
8.70567,
7.20733
],
[
-0.16455,
0.54835,
6.09423
],
[
8.26373,
4.8324,
8.16577
],
[
1.75041,
0.62358,
0.06627
],
[
2.04661,
2.36742,
6.33068
],
[
9.72921,
2.03374,
0.14274
],
[
7.16889,
3.23685,
5.85164
],
[
1.79292,
7.8336,
4.7319
],
[
5.66171,
6.88527,
8.41625
],
[
5.17118,
7.06767,
0.87425
],
[
7.28667,
2.73666,
8.53841
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_6561"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1279427964735108860978443
|
1279427964735108860978443108810981332066334973038537310195211043660673320313582759012766793667886121092599497629184287790388499329479826197321586009068923
| 2025-04-16T21:37:22
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.866348
|
[
[
4.752942,
-0.397961,
1.04554
],
[
2.785473,
-0.0547,
-4.475415
],
[
-2.708651,
-2.460336,
-2.422213
],
[
-0.612861,
-0.751357,
1.683569
],
[
0.507294,
5.42055,
-0.153715
],
[
-2.297062,
-3.768979,
5.620563
],
[
1.281723,
-1.269669,
2.376318
],
[
-0.062486,
-2.177488,
-1.30814
],
[
3.071041,
-0.493104,
1.251433
],
[
0.376949,
-1.12478,
-0.475447
],
[
-0.339879,
-3.758481,
3.917193
],
[
-0.91673,
-0.577944,
1.680832
],
[
0.247857,
-2.170294,
0.067037
],
[
-2.166582,
-1.444289,
1.197889
],
[
2.148297,
-3.248566,
2.786595
],
[
-1.599668,
-0.885872,
2.707735
],
[
-4.145387,
-1.312243,
-3.320002
],
[
1.326397,
1.614063,
-0.943412
],
[
1.501376,
-1.570976,
0.631365
],
[
3.203216,
0.598316,
-0.897286
],
[
-1.899764,
0.866189,
-0.020211
],
[
-3.395812,
0.565918,
2.855116
],
[
-1.016879,
1.815871,
1.413606
],
[
-0.4046,
-0.310735,
-0.214393
],
[
2.788685,
-2.320135,
-0.138476
],
[
-4.251981,
3.498129,
-0.192126
],
[
0.56929,
-0.043268,
-1.236685
],
[
2.662997,
0.117728,
1.437994
],
[
-0.712638,
1.326212,
0.788893
],
[
1.943563,
0.518037,
0.778748
],
[
0.510485,
-0.547725,
-0.236346
],
[
1.190117,
0.752717,
-1.028493
],
[
-1.876349,
-3.208167,
1.629897
],
[
-0.400648,
0.026806,
0.32276
],
[
0.888942,
-0.021182,
-0.0641
],
[
-0.734065,
-0.229412,
-0.402204
],
[
-1.433343,
3.630179,
-0.420843
],
[
-0.708268,
1.297256,
-1.358166
],
[
1.34946,
0.117113,
1.432505
],
[
-2.341139,
2.521592,
2.315204
],
[
0.772474,
1.315386,
0.554573
],
[
0.413214,
-0.850943,
-1.413191
],
[
-0.019136,
-0.092772,
-0.532563
],
[
2.574166,
-0.487473,
-2.809459
],
[
0.047879,
-1.102242,
-0.146585
],
[
-2.41247,
1.779141,
-2.788527
],
[
-1.129766,
1.792917,
2.447834
],
[
-0.079985,
0.990192,
-1.208743
],
[
-0.708261,
0.231846,
-0.058879
],
[
-0.621749,
-1.625947,
-2.053905
],
[
-0.57557,
4.97548,
-3.019069
],
[
-0.671383,
0.946318,
0.64752
],
[
-2.822674,
0.029555,
-4.309611
],
[
6.969213,
-0.677293,
1.457013
],
[
1.059409,
0.371966,
1.03684
],
[
0.541522,
0.221252,
1.507709
],
[
-2.172906,
-0.346513,
-1.494238
],
[
-0.239828,
0.833088,
-1.778463
],
[
-0.737179,
-0.352441,
-1.452806
],
[
0.710334,
1.499875,
-3.208212
]
] |
[] | null | null | null | null | null | null | 7.152031
| 2.913595
| null |
CO_7147555200035483947651599
|
7147555200035483947651599924958281911589125689066515812628326542064373373273692164540430145734040497016415375858262994655620254050797904928382024221982485
|
3101156895214228951404530430799887158842556244749228288275599034686081051868845766485308360016571593618623160807607861671091874039122656090731625553804671
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.00987,
2.97777,
-0.12751
],
[
0.78115,
7.14032,
1.32521
],
[
4.10488,
4.03095,
2.76123
],
[
4.97885,
5.3817,
0.26775
],
[
-0.02698,
8.80157,
9.07994
],
[
0.08204,
8.6621,
6.28361
],
[
8.96009,
5.22736,
-0.19393
],
[
1.05136,
3.71127,
3.74449
],
[
2.74236,
8.0861,
6.01277
],
[
8.07935,
3.01143,
7.23959
],
[
2.59164,
9.44571,
0.64522
],
[
7.31997,
0.56303,
1.86251
],
[
0.19259,
1.33176,
1.94697
],
[
6.86774,
7.44333,
0.05598
],
[
0.52368,
6.78136,
4.29657
],
[
5.56026,
3.71765,
5.51813
],
[
0.60704,
1.82961,
6.15454
],
[
3.5088,
1.15643,
5.7786
],
[
4.56547,
6.0704,
7.66129
],
[
4.45851,
1.12767,
2.88556
],
[
3.99593,
7.16226,
6.66536
],
[
9.59478,
2.47684,
6.69244
],
[
0.28187,
7.1995,
2.80793
],
[
6.16209,
0.8194,
3.09355
],
[
8.2516,
6.70839,
0.0658
],
[
5.84999,
3.97097,
-0.23215
],
[
3.41004,
1.1455,
4.14116
],
[
4.93833,
4.30414,
4.09642
],
[
3.69125,
9.32327,
5.49584
],
[
3.79995,
4.869,
1.35337
],
[
0.38212,
2.63971,
4.77208
],
[
9.50493,
7.2398,
5.13136
],
[
0.19354,
8.19772,
0.14904
],
[
6.9856,
1.62666,
0.70231
],
[
2.6141,
3.947,
3.46901
],
[
0.63354,
2.85502,
2.35064
],
[
0.59837,
5.07185,
4.4368
],
[
8.89606,
0.5355,
2.48933
],
[
2.29037,
7.737,
0.87288
],
[
1.50785,
0.23021,
2.15326
],
[
6.82674,
8.90717,
0.6015
],
[
3.696,
5.6033,
9.02681
],
[
5.09692,
4.79015,
6.73389
],
[
9.0511,
8.64505,
7.37485
],
[
4.10482,
0.11328,
1.6867
],
[
0.52993,
5.46818,
1.10315
],
[
4.57573,
2.54154,
2.01508
],
[
8.24326,
3.93338,
0.61478
],
[
4.8112,
2.21893,
5.96648
],
[
1.59634,
8.59472,
7.06951
],
[
0.25672,
0.16569,
6.04941
],
[
8.6815,
4.26922,
8.11605
],
[
1.81442,
-0.32845,
9.75366
],
[
2.0932,
1.83013,
6.36373
],
[
9.7023,
0.8877,
0.00298
],
[
7.1615,
3.34767,
5.79034
],
[
2.11421,
7.21669,
4.83191
],
[
5.89226,
6.57054,
8.51642
],
[
5.9735,
6.44015,
1.10805
],
[
7.29288,
1.97019,
8.37404
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_1772"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1279281690076450336357190
|
12792816900764503363571907059438615238388818345937299352325543866158236052501661648227518343838108162360983965809469865250249337066494953676843162578145182
| 2025-04-16T18:39:28
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.701503
|
[
[
0.64277,
-1.706813,
-1.276702
],
[
2.634028,
-0.4785,
1.502397
],
[
1.366888,
0.699518,
-0.730363
],
[
-0.740488,
0.467269,
3.387886
],
[
0.32603,
-0.391569,
-2.728103
],
[
0.090463,
-0.12787,
1.630874
],
[
0.494309,
2.913433,
0.38315
],
[
-2.429299,
0.117737,
-1.255053
],
[
-2.601666,
-3.190306,
0.786722
],
[
2.352647,
-1.472691,
2.899487
],
[
0.077683,
0.88224,
-0.574232
],
[
0.465949,
0.297932,
-0.54921
],
[
3.54974,
0.48792,
-0.021908
],
[
1.087641,
0.520304,
0.49615
],
[
-0.526084,
-2.431396,
-3.612006
],
[
-0.355853,
-0.467756,
0.202389
],
[
0.030449,
1.170506,
1.443365
],
[
2.353503,
-2.049158,
0.780321
],
[
0.714479,
-1.673026,
-1.36647
],
[
-2.778614,
2.266808,
1.005144
],
[
-2.570874,
1.339716,
-0.860469
],
[
-0.993621,
1.697429,
-1.981467
],
[
1.062487,
-1.763575,
-1.199121
],
[
1.090691,
0.000944,
-0.037679
],
[
-0.254485,
2.187845,
-0.157961
],
[
0.70883,
-2.326757,
-0.865199
],
[
-1.696887,
0.056694,
1.337487
],
[
-2.24908,
-2.344093,
-0.504047
],
[
1.442091,
4.246252,
-2.084936
],
[
0.480555,
1.173355,
-1.561926
],
[
-1.802792,
-1.621138,
3.22133
],
[
-0.823909,
1.010499,
2.589368
],
[
-1.833875,
-0.277325,
-1.344829
],
[
0.129932,
0.090946,
1.349392
],
[
3.949671,
1.984126,
0.375451
],
[
-1.725573,
-1.332186,
-1.778995
],
[
0.690132,
-0.798935,
0.559687
],
[
-2.825149,
0.214339,
1.685522
],
[
-1.52719,
-1.751313,
0.871345
],
[
-0.289279,
2.114309,
0.514256
],
[
0.214955,
-1.380822,
-1.901277
],
[
2.219033,
2.032222,
-1.16704
],
[
-0.223929,
-1.939337,
2.138663
],
[
1.946517,
-1.170169,
-1.395798
],
[
1.703157,
0.576136,
-0.428519
],
[
-1.282146,
1.340862,
-0.318577
],
[
0.778086,
-1.327795,
0.126039
],
[
-0.934591,
-1.058428,
-0.420988
],
[
-0.239834,
1.753519,
0.803419
],
[
-1.248458,
0.944966,
0.191282
],
[
1.38395,
-1.427366,
-0.233731
],
[
-0.291942,
0.619749,
0.665411
],
[
-0.788589,
0.738809,
-0.671076
],
[
-2.803682,
-0.150424,
-0.544619
],
[
0.816768,
1.764272,
0.600724
],
[
-1.218893,
0.347956,
-0.480491
],
[
3.91295,
0.99058,
0.440474
],
[
0.412323,
-1.407772,
2.098234
],
[
-2.05566,
-2.620978,
-1.895955
],
[
0.009397,
1.614235,
-0.145155
]
] |
[] | null | null | null | null | null | null | 4.945426
| 2.484843
| null |
CO_6109513953447849496873206
|
6109513953447849496873206189915843546107472608182439971086590848623231432480107031759047849180965218533565302726900489603703012468217970690000360356199094
|
3086680177807690759983213171949809120761148622769818791529703149266337267999555246456883115993707283659215995734302544373511335092370319009796675355168084
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.94043,
3.04721,
-0.15577
],
[
0.14173,
7.09084,
1.35022
],
[
3.94132,
3.62434,
3.0978
],
[
4.70039,
5.29232,
0.47612
],
[
-0.27179,
8.78684,
9.20689
],
[
9.54769,
8.57829,
5.85309
],
[
8.91983,
4.79294,
-0.44298
],
[
0.9861,
3.74988,
3.63155
],
[
2.52878,
7.94516,
5.97637
],
[
8.02154,
2.77608,
6.99472
],
[
2.12889,
8.9407,
0.99725
],
[
7.22438,
0.45306,
1.46851
],
[
0.08489,
1.43392,
1.81557
],
[
6.59202,
7.2397,
-0.18577
],
[
0.12886,
6.88629,
4.25154
],
[
5.56026,
3.71765,
5.51813
],
[
0.40543,
1.52995,
5.78945
],
[
3.60409,
0.92089,
5.54595
],
[
4.29412,
5.91286,
7.71178
],
[
4.63872,
0.52899,
2.68078
],
[
3.29751,
6.68777,
6.77946
],
[
9.55117,
1.86841,
6.86607
],
[
9.52907,
7.51229,
2.48561
],
[
6.20947,
0.51668,
2.72323
],
[
7.68145,
5.93451,
-0.38577
],
[
5.84986,
4.20361,
0.22341
],
[
4.21359,
0.18014,
4.2025
],
[
5.32822,
4.31098,
3.98437
],
[
3.59582,
9.06896,
6.02236
],
[
3.82687,
4.65815,
1.82443
],
[
0.31709,
2.56744,
4.50254
],
[
9.04119,
7.26065,
4.93084
],
[
9.62956,
8.13946,
-0.01943
],
[
6.64785,
1.49255,
0.29344
],
[
2.49709,
3.40924,
3.92145
],
[
0.80798,
2.92841,
2.20235
],
[
0.24619,
5.23481,
3.77617
],
[
8.72395,
0.83125,
1.9998
],
[
1.83772,
7.43499,
1.41178
],
[
1.164,
0.1737,
2.28243
],
[
7.0544,
8.67887,
0.52469
],
[
3.44572,
4.90649,
8.97425
],
[
5.10796,
5.09909,
6.36664
],
[
8.78986,
8.73322,
7.39684
],
[
3.66267,
9.29047,
1.26671
],
[
0.20165,
5.50346,
0.78092
],
[
4.15882,
2.15273,
2.43299
],
[
8.37257,
3.60423,
0.5035
],
[
4.77723,
2.12612,
5.63527
],
[
1.13119,
8.41618,
6.70599
],
[
9.47513,
0.0911,
5.3008
],
[
8.78064,
3.95631,
7.88532
],
[
1.38757,
8.51488,
9.31091
],
[
2.16576,
1.45023,
6.03946
],
[
9.80321,
0.99221,
-0.14467
],
[
7.20363,
3.31165,
5.72432
],
[
1.58377,
7.23454,
4.70363
],
[
5.41063,
7.01351,
8.24888
],
[
5.58738,
6.73959,
1.02969
],
[
6.94887,
2.08393,
8.12714
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_5925"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1279209273380916598916530
|
12792092733809165989165303457632694326211463300411165425363280889998646532065588846209837942041351024351487072628697090375110396111874056326526046318837464
| 2025-04-16T15:14:08
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -459.811973
|
[
[
-1.805628,
3.566557,
-0.25746
],
[
-2.227227,
0.071569,
-1.296788
],
[
1.44058,
-0.517511,
-1.378827
],
[
0.073523,
-1.125125,
0.091793
],
[
1.92347,
0.559962,
-2.777247
],
[
-0.08433,
-0.503669,
-0.232086
],
[
1.90952,
1.669311,
1.656093
],
[
1.771,
0.492041,
2.231896
],
[
-1.503801,
-0.720268,
2.178065
],
[
-2.150358,
3.930387,
-0.642335
],
[
3.198992,
-0.60329,
1.205347
],
[
0.49444,
1.704683,
-0.303599
],
[
2.580646,
3.032376,
0.828706
],
[
1.559007,
-0.775135,
2.155815
],
[
0.636995,
-4.021593,
-0.715053
],
[
-0.57318,
2.288135,
-1.827377
],
[
-0.705019,
0.151519,
-1.950383
],
[
0.273859,
-0.198002,
2.181438
],
[
-0.55232,
0.875114,
1.64764
],
[
-5.008439,
3.542179,
-1.023843
],
[
-0.118878,
1.347233,
-1.693649
],
[
1.512634,
-0.474018,
-0.354321
],
[
1.429469,
1.839955,
-1.212213
],
[
1.442263,
-1.601716,
0.609206
],
[
-3.127216,
-2.294464,
0.037633
],
[
2.821857,
0.656719,
1.196813
],
[
0.589674,
-1.737701,
-0.524943
],
[
0.932282,
0.483149,
1.831896
],
[
0.191351,
1.597318,
-1.523531
],
[
1.234493,
-1.779475,
-0.903118
],
[
1.159264,
-1.608392,
3.185149
],
[
-1.219289,
3.081508,
2.422656
],
[
0.735811,
-1.218966,
2.945218
],
[
0.00967,
-2.533351,
1.658923
],
[
-1.808172,
0.400334,
-0.903298
],
[
-0.002782,
-1.721951,
-3.3017
],
[
0.166203,
-1.014516,
-1.344209
],
[
-0.575269,
-1.539934,
0.853343
],
[
0.40388,
0.584671,
0.399582
],
[
-1.898911,
0.475154,
0.450596
],
[
0.35761,
0.387872,
0.712643
],
[
-0.778004,
1.985511,
-2.39882
],
[
0.859596,
-0.970563,
-1.096067
],
[
2.429613,
-0.206586,
-0.863999
],
[
-0.532647,
0.671353,
1.404636
],
[
-0.650531,
-0.471023,
0.188883
],
[
-1.392518,
-0.73961,
0.843676
],
[
-2.024128,
-0.386064,
-0.3469
],
[
-0.998418,
-1.250661,
0.798882
],
[
0.200209,
-1.439754,
-0.042433
],
[
0.116805,
0.938982,
1.176389
],
[
-1.2596,
-2.93398,
-2.066244
],
[
-0.959187,
0.238491,
-0.921865
],
[
0.496837,
-1.246776,
-1.349941
],
[
-0.147237,
-0.730279,
0.413589
],
[
2.618707,
-0.052301,
2.552887
],
[
-1.765151,
1.689328,
-0.514777
],
[
-2.326066,
-2.05894,
-2.981836
],
[
1.403952,
0.23149,
0.231046
],
[
-0.79569,
-0.015017,
-1.338571
]
] |
[] | null | null | null | null | null | null | 6.219304
| 2.500746
| null |
CO_8650227379428876694909120
|
865022737942887669490912004879631364172309017810293824646581486064131481836697625903240136326578567876337547770266466744841773029826633755888208941798922
|
2665434206276990978241920456532003332823502110040861759065065100899510581499414885139107963713577775750447683621481741125141064559581180581911303607245196
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.17644,
3.02188,
9.37483
],
[
1.18672,
7.70735,
0.43297
],
[
4.18086,
4.21125,
2.6987
],
[
5.19047,
5.6758,
0.28863
],
[
-0.024,
-0.14132,
8.90832
],
[
0.14208,
9.05955,
5.47943
],
[
8.93381,
5.274,
8.75274
],
[
1.04882,
4.09746,
3.11517
],
[
3.15292,
8.21531,
5.4584
],
[
8.36786,
3.20152,
6.63544
],
[
2.65212,
0.30238,
0.41732
],
[
7.53548,
0.89175,
1.06496
],
[
0.27764,
1.88275,
1.23638
],
[
7.0559,
7.81736,
-0.67942
],
[
1.20051,
7.20658,
3.58164
],
[
5.56026,
3.71765,
5.51813
],
[
0.62519,
2.05444,
5.30907
],
[
3.70744,
1.34408,
5.04836
],
[
4.60657,
6.12302,
7.48821
],
[
5.02259,
1.34571,
2.09622
],
[
3.54327,
7.10546,
6.7199
],
[
9.61346,
2.37411,
6.16871
],
[
0.70204,
7.35541,
2.00855
],
[
6.52654,
0.99819,
2.33764
],
[
8.27135,
6.77548,
9.10137
],
[
5.5743,
3.77585,
9.44326
],
[
3.96451,
1.39886,
3.44554
],
[
5.0816,
4.30693,
4.01998
],
[
4.09667,
-0.21368,
5.77738
],
[
4.23147,
5.61509,
1.71788
],
[
0.16953,
3.07961,
4.04508
],
[
-0.00734,
7.6502,
4.51743
],
[
-0.11186,
8.34342,
9.25183
],
[
7.23926,
2.25058,
0.19037
],
[
2.71913,
3.81577,
3.25306
],
[
0.44455,
3.49966,
1.78593
],
[
0.88666,
5.58179,
3.77928
],
[
9.04152,
1.17679,
1.61864
],
[
2.59783,
8.43647,
0.26546
],
[
1.79503,
1.17986,
1.49367
],
[
7.19802,
9.39502,
-0.38186
],
[
3.91961,
5.42785,
8.89622
],
[
5.10029,
4.86319,
6.63484
],
[
9.14542,
9.27702,
6.5108
],
[
4.3117,
0.59344,
0.73746
],
[
0.52941,
5.79902,
9.4989
],
[
5.01342,
3.03987,
1.77866
],
[
8.83858,
4.63409,
-0.13538
],
[
4.87239,
2.30052,
5.68496
],
[
1.72612,
9.03594,
5.89114
],
[
0.12674,
0.49113,
4.86979
],
[
8.92522,
4.84831,
7.22086
],
[
1.71792,
0.09032,
8.87323
],
[
2.24693,
2.07476,
5.67903
],
[
9.56329,
1.24949,
9.16655
],
[
7.15461,
3.44749,
5.37027
],
[
2.83724,
7.23325,
4.14657
],
[
5.85074,
7.23744,
7.91324
],
[
6.13782,
7.00743,
0.45909
],
[
7.67194,
2.53143,
7.91898
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3096"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1279638241397727382468708
|
12796382413977273824687087221878771674622772529511786706267730236437263186632822754422472738980925725192444374930885769832233188003778778355991232430521436
| 2025-04-17T17:35:57
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.114772
|
[
[
-0.411522,
0.184174,
-2.708069
],
[
-6.259419,
-1.839372,
2.454749
],
[
-0.454196,
-2.239457,
3.165688
],
[
-2.896059,
3.720721,
0.828345
],
[
-2.036617,
-1.418617,
1.016833
],
[
0.164903,
-1.671875,
-0.156197
],
[
0.90229,
2.616063,
2.401963
],
[
2.082684,
3.030749,
0.135408
],
[
4.202586,
-2.658994,
-1.274364
],
[
1.560965,
-0.849656,
2.010821
],
[
3.715757,
-0.308716,
-2.585837
],
[
0.406463,
-1.224247,
0.234504
],
[
5.367195,
2.510678,
-2.045964
],
[
-1.164038,
3.563284,
0.274804
],
[
4.167946,
-0.801151,
0.963789
],
[
-0.097503,
2.430677,
-0.124185
],
[
-0.59138,
-1.284426,
0.337551
],
[
1.762415,
-3.199734,
-2.079871
],
[
-1.912777,
-0.669482,
-0.933407
],
[
1.179686,
0.419921,
-0.889081
],
[
1.135169,
2.756981,
-1.837204
],
[
0.655232,
1.13148,
-0.392767
],
[
0.413044,
-0.728644,
-3.644451
],
[
-2.014318,
0.851779,
0.015413
],
[
2.429119,
-1.731773,
-0.721588
],
[
2.223781,
-2.785084,
0.018078
],
[
0.937921,
0.140049,
-0.50243
],
[
0.146241,
0.652262,
0.219682
],
[
-0.982107,
-0.879643,
-1.272268
],
[
0.69363,
1.041207,
-0.14846
],
[
-0.052666,
0.991457,
-0.628657
],
[
-3.223068,
-0.258526,
4.045109
],
[
1.161611,
-0.027894,
-0.827468
],
[
-0.92688,
-1.793607,
0.638943
],
[
-2.180185,
-0.278469,
-0.079944
],
[
-2.423716,
-3.319665,
0.09391
],
[
0.624742,
-2.061101,
0.04114
],
[
-1.157512,
-0.77929,
-0.505843
],
[
3.176219,
-0.205375,
0.232045
],
[
-5.680009,
2.928266,
1.685116
],
[
-0.876497,
0.327112,
0.356783
],
[
1.097451,
-0.742111,
-0.879834
],
[
-0.079466,
1.041528,
2.114831
],
[
-0.185931,
-0.509708,
-3.56017
],
[
-0.787833,
0.242648,
-0.311178
],
[
0.403047,
1.675515,
-0.608838
],
[
-0.810648,
-3.893374,
-0.784776
],
[
2.685235,
1.571997,
0.883839
],
[
0.726207,
1.972656,
-0.2421
],
[
-5.32185,
1.781144,
2.762222
],
[
-0.051046,
2.743641,
0.046375
],
[
-0.857418,
-1.220428,
-1.29909
],
[
3.779536,
-0.091335,
-0.181339
],
[
2.332155,
0.632141,
2.091158
],
[
-1.944241,
1.002465,
2.123987
],
[
-3.054624,
-0.990667,
0.39482
],
[
-0.538928,
0.676261,
-0.809385
],
[
-0.33298,
-0.810493,
0.349231
],
[
-0.095963,
-1.811369,
0.773459
],
[
-0.73703,
0.457274,
-0.655497
]
] |
[] | null | null | null | null | null | null | 6.97061
| 2.867727
| null |
CO_1299973781840786575088728
|
12999737818407865750887280128113319730623900015332818210515845482909742331894477088382224903315666888232218075844284818259124256086021542946730857147743053
|
4254549284784954403924463360250707105893308941914308590906402642300677903705559132543755871907566705240761081730597511940362041504280845944037328255749240
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.87445,
3.2664,
-0.3683
],
[
0.89939,
7.34333,
0.67848
],
[
4.12304,
4.34024,
2.70856
],
[
5.09018,
5.64064,
0.1567
],
[
0.10382,
9.20792,
8.91959
],
[
0.07102,
8.92458,
5.99587
],
[
8.55195,
4.60883,
9.23439
],
[
0.9539,
3.89574,
3.37284
],
[
2.79309,
8.22676,
5.7322
],
[
7.98626,
3.19243,
6.83072
],
[
2.47455,
9.49178,
0.92914
],
[
7.32599,
0.78673,
1.53949
],
[
0.16847,
1.45507,
1.95041
],
[
6.95489,
7.65614,
-0.44605
],
[
0.56547,
7.05818,
3.67516
],
[
5.56026,
3.71765,
5.51813
],
[
0.17946,
1.92087,
5.60711
],
[
3.32959,
1.58407,
5.7969
],
[
4.71803,
6.26578,
7.4684
],
[
4.65856,
1.33695,
2.83445
],
[
3.40192,
6.88151,
6.70821
],
[
9.0697,
2.02083,
6.41794
],
[
0.30644,
7.81343,
2.32614
],
[
6.33917,
0.78224,
2.84038
],
[
7.89187,
6.43256,
-0.56212
],
[
5.16202,
3.71831,
9.44737
],
[
3.69548,
1.31251,
4.16507
],
[
5.15583,
4.29247,
4.04879
],
[
3.61012,
0.05411,
6.49858
],
[
4.08698,
5.2808,
1.42741
],
[
0.03605,
2.93447,
4.36665
],
[
-0.19945,
7.84845,
4.74923
],
[
-0.0603,
8.37064,
-0.19741
],
[
6.93113,
1.94238,
0.46295
],
[
2.68985,
4.23044,
3.50697
],
[
0.96312,
3.18654,
1.93227
],
[
0.30417,
5.46686,
3.54977
],
[
8.78734,
1.22367,
2.31234
],
[
2.34034,
7.86421,
0.84087
],
[
1.71626,
0.56214,
2.44427
],
[
7.50974,
9.12275,
0.17383
],
[
3.84105,
5.75246,
8.82627
],
[
5.26801,
5.02591,
6.45184
],
[
9.38335,
9.17131,
7.14363
],
[
4.10828,
0.15357,
1.80474
],
[
0.34785,
5.72716,
0.46556
],
[
4.78658,
2.94403,
2.19772
],
[
8.08396,
4.08473,
0.21517
],
[
4.67729,
2.41844,
6.19798
],
[
1.5347,
8.4322,
6.54671
],
[
0.0354,
0.28695,
5.40541
],
[
8.89342,
4.34751,
7.69439
],
[
1.68035,
-0.47723,
9.82866
],
[
1.77889,
2.05286,
5.73037
],
[
0.09432,
1.32421,
0.28798
],
[
7.34067,
3.75947,
5.46888
],
[
2.28381,
7.39787,
4.36179
],
[
5.90308,
7.34699,
7.94286
],
[
5.82337,
7.11453,
0.59198
],
[
7.04563,
2.44368,
7.98362
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_2418"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1280195660921319733054791
|
12801956609213197330547916886095322443713127484791404829440044817994404443424816454464888291231432984923785321799785918844473955647477491382098289070912314
| 2025-04-16T17:39:34
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.591803
|
[
[
2.062387,
-0.30774,
2.582767
],
[
-2.30695,
-2.122113,
-2.598901
],
[
-0.663851,
0.306612,
-2.25281
],
[
1.996458,
0.429163,
-0.948207
],
[
-0.861442,
2.024168,
-1.768438
],
[
2.797694,
0.965389,
-3.558819
],
[
1.415385,
1.506459,
0.877997
],
[
4.551319,
-0.097181,
2.821855
],
[
2.541769,
-1.740521,
0.432574
],
[
-2.798833,
1.000239,
0.657171
],
[
0.738002,
0.606471,
1.991754
],
[
0.609949,
-1.854695,
-1.862092
],
[
3.432035,
-0.520485,
0.522481
],
[
-0.839445,
-2.400495,
1.727935
],
[
3.136279,
-0.04689,
-0.52819
],
[
1.383435,
1.863671,
-1.418173
],
[
0.360853,
-1.206493,
5.37251
],
[
0.144808,
-1.05754,
-3.015753
],
[
3.107357,
3.679462,
-2.830154
],
[
0.357493,
-1.158764,
0.962286
],
[
-1.835681,
-0.244611,
-1.247956
],
[
3.173582,
-0.888223,
-2.240445
],
[
0.266631,
1.170416,
-0.812561
],
[
0.414146,
-1.125518,
0.862785
],
[
-0.922034,
0.331542,
-0.189695
],
[
-0.768311,
1.037989,
-0.313026
],
[
-1.494461,
1.501974,
4.234618
],
[
1.653551,
-0.636034,
4.771936
],
[
-1.321427,
0.102302,
1.853511
],
[
0.498815,
0.764678,
0.756594
],
[
-0.944454,
2.219849,
-2.778704
],
[
-1.94672,
0.736882,
2.990909
],
[
0.574848,
-4.294762,
1.303027
],
[
0.351479,
2.081784,
-2.552935
],
[
-2.214661,
0.181643,
-0.796297
],
[
-1.697211,
-3.920749,
-2.009688
],
[
-0.848099,
-0.327963,
1.113956
],
[
0.636145,
1.140165,
-0.552363
],
[
-0.725075,
-0.416208,
-0.234376
],
[
-1.087082,
1.010803,
-0.969686
],
[
-1.096596,
0.846575,
1.472053
],
[
-2.995147,
-2.222538,
3.016424
],
[
0.88036,
-0.887359,
-1.667848
],
[
0.683508,
-0.26354,
3.575766
],
[
-0.410054,
0.243959,
-2.301933
],
[
0.783399,
2.290615,
-0.76404
],
[
-1.252397,
2.472219,
-0.642686
],
[
-1.792799,
-0.910715,
0.969491
],
[
-0.337991,
2.367162,
-0.00996
],
[
-0.402755,
0.652869,
0.061855
],
[
1.357119,
-2.59238,
-0.674203
],
[
-0.116132,
0.218582,
1.378071
],
[
-1.663604,
-0.797078,
-1.448308
],
[
-0.985464,
-0.731795,
-0.311104
],
[
-0.095213,
1.213915,
0.30457
],
[
-1.842794,
0.210334,
0.092001
],
[
-2.715949,
-0.4947,
-0.41666
],
[
-2.605763,
-0.959197,
-1.626117
],
[
1.858714,
-0.092785,
0.526853
],
[
-0.205755,
-0.839284,
-1.934935
]
] |
[] | null | null | null | null | null | null | 5.586043
| 2.763908
| null |
CO_1171435237078783904905162
|
1171435237078783904905162786264939308188487802073913657632928091752559993297246107987121121109650339950645503977597318957485637996725591341727295791790789
|
9543124061308491081083961580816645076604475291472390668361698111316301388309211596946685087384117817907494582966045861297760637214886204334135631272940672
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
7.22441,
3.94723,
-0.42732
],
[
1.04441,
8.07849,
0.98502
],
[
4.01374,
4.24749,
2.7783
],
[
4.89231,
6.09911,
0.39058
],
[
0.26014,
-0.14084,
9.25979
],
[
-0.19583,
9.17213,
5.94408
],
[
8.82424,
5.49258,
9.05908
],
[
0.8528,
4.269,
3.22209
],
[
2.84732,
8.37202,
5.74679
],
[
8.33568,
3.702,
6.84129
],
[
2.75789,
0.3408,
0.93746
],
[
7.50762,
1.30826,
1.40413
],
[
0.21489,
2.15317,
1.43604
],
[
7.00406,
8.21721,
-0.54527
],
[
0.77104,
7.29472,
3.88116
],
[
5.56026,
3.71765,
5.51813
],
[
0.54559,
2.2444,
5.53502
],
[
3.71717,
1.29743,
5.24732
],
[
4.66424,
6.18832,
7.49503
],
[
4.85192,
1.43715,
2.33478
],
[
3.9647,
7.51245,
6.74599
],
[
9.64093,
2.8737,
6.6218
],
[
0.57105,
8.05073,
2.49534
],
[
6.44325,
1.31821,
2.58737
],
[
8.40328,
7.35077,
-0.28167
],
[
5.99836,
4.85007,
0.05473
],
[
4.02171,
0.84033,
3.54719
],
[
5.21791,
4.41845,
3.79662
],
[
3.92581,
-0.24888,
5.68434
],
[
3.9086,
5.36907,
1.48049
],
[
0.32572,
3.19693,
4.36096
],
[
9.67879,
8.00512,
4.33228
],
[
0.22501,
9.40229,
0.13819
],
[
7.12474,
2.64055,
0.63656
],
[
2.61234,
4.18898,
3.58503
],
[
0.64629,
3.84379,
1.74211
],
[
0.46732,
5.78376,
3.45115
],
[
9.03651,
1.37351,
1.99869
],
[
2.58998,
8.51262,
0.80309
],
[
1.75391,
1.30696,
1.924
],
[
7.49693,
-0.00139,
0.24816
],
[
3.92268,
6.00135,
8.81523
],
[
4.86143,
4.76992,
6.69366
],
[
9.13169,
9.21073,
6.97623
],
[
4.36748,
0.43019,
1.20372
],
[
0.63902,
6.48259,
0.34743
],
[
4.47595,
2.89885,
1.95993
],
[
8.73542,
4.69441,
-0.14229
],
[
5.07258,
2.11364,
5.69654
],
[
1.42458,
8.85621,
6.39245
],
[
9.62083,
0.85625,
5.38505
],
[
8.81084,
5.20925,
7.38384
],
[
1.9516,
0.16069,
9.33192
],
[
2.2733,
2.04749,
5.69222
],
[
-0.38488,
1.30684,
9.74463
],
[
7.29224,
3.76418,
5.5314
],
[
2.4176,
7.45464,
4.44566
],
[
6.23883,
7.01342,
7.93627
],
[
5.68584,
7.58331,
0.51834
],
[
7.17399,
3.12134,
7.95746
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7549"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1280119596928720449394475
|
128011959692872044939447573322796958477691811299990509622688095270823550021024255257742879670721063610979696670811867970427324325014583880802626483217246
| 2025-04-16T17:50:49
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -457.118965
|
[
[
-4.587323,
-4.217139,
4.136696
],
[
2.030019,
1.305361,
-2.1191
],
[
-0.323471,
-2.191939,
1.755471
],
[
-0.176916,
1.286803,
-2.93732
],
[
4.241242,
2.303886,
4.010554
],
[
-0.380569,
1.791784,
1.791296
],
[
1.481292,
1.618738,
3.529511
],
[
-2.571452,
0.610996,
1.991914
],
[
2.321083,
1.480517,
4.282114
],
[
-1.463721,
1.651489,
2.939937
],
[
2.003803,
-1.730202,
-1.277646
],
[
0.256809,
1.627953,
-0.233036
],
[
-3.411152,
0.904462,
-1.258322
],
[
-1.988797,
-0.413681,
0.131966
],
[
0.424863,
-2.281058,
-3.462429
],
[
-1.77742,
-0.585261,
-0.596121
],
[
-2.309136,
-2.554547,
1.321485
],
[
0.922774,
1.749509,
-2.937553
],
[
-0.843818,
-1.346328,
-0.677748
],
[
2.92966,
-0.251585,
3.813593
],
[
1.273679,
-0.469309,
1.976246
],
[
-0.691573,
1.011792,
-0.603106
],
[
-0.826557,
-1.096924,
3.466041
],
[
-1.641865,
0.80213,
-0.275448
],
[
2.136034,
-0.469209,
-1.643837
],
[
3.146454,
-0.219771,
-0.422885
],
[
-0.187317,
0.903637,
2.339108
],
[
-0.604982,
-0.426184,
1.239041
],
[
0.61689,
0.140783,
-0.630619
],
[
0.164097,
-1.093063,
-1.163551
],
[
0.146322,
2.506517,
-1.51392
],
[
-1.868686,
0.049263,
1.886025
],
[
1.165168,
-2.48589,
0.904126
],
[
0.081509,
1.189889,
-0.443406
],
[
5.895045,
0.32231,
-0.594622
],
[
0.411038,
-0.239428,
-2.144775
],
[
-0.092359,
0.22123,
-0.629439
],
[
2.246162,
0.009493,
0.228707
],
[
-1.311886,
1.572516,
-2.392247
],
[
-0.502756,
0.59919,
2.278087
],
[
-0.748292,
-3.677193,
-2.978736
],
[
0.244875,
-0.193333,
0.099769
],
[
0.171113,
-1.442391,
0.078226
],
[
-2.068161,
-0.966549,
-5.908953
],
[
-0.866527,
-2.952828,
-3.260145
],
[
-2.801662,
0.450861,
-0.153129
],
[
-0.952946,
3.224635,
0.587998
],
[
0.512977,
1.255797,
-0.478113
],
[
-0.885311,
-0.520017,
0.678622
],
[
-1.559333,
1.230755,
0.848574
],
[
-0.214514,
0.865201,
0.440856
],
[
-0.625341,
-2.16444,
-4.023483
],
[
-1.79875,
0.590138,
2.949907
],
[
6.459032,
-0.117056,
0.158099
],
[
-0.660704,
-1.243896,
-1.547857
],
[
-1.304293,
-1.332356,
0.254196
],
[
-2.863917,
-1.229802,
-5.162843
],
[
3.499406,
2.723605,
3.291373
],
[
-0.439703,
1.377561,
0.407443
],
[
0.545759,
0.549997,
-2.351657
]
] |
[] | null | null | null | null | null | null | 7.479308
| 3.062145
| null |
CO_9308531087238656211812335
|
9308531087238656211812335435562258908996656414487338740223697244583702951540929902535167804459736457879440737526341108551891599313814906603224208348076830
|
6609654526103822719473823991975517068229712789584515854013768728626613996784638930380870639152329815408507878383457162143479513868837329597789490771662714
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.6229,
2.71561,
9.47115
],
[
0.43448,
7.2525,
1.18044
],
[
3.70109,
4.01258,
2.90972
],
[
4.56578,
5.15233,
0.49873
],
[
-0.33145,
8.93755,
9.02156
],
[
-0.21393,
8.49709,
6.04699
],
[
8.80895,
5.30505,
-0.50457
],
[
0.58641,
3.63394,
3.6894
],
[
2.62433,
7.75156,
5.61614
],
[
8.22888,
3.08665,
6.91331
],
[
2.18911,
9.21889,
0.70128
],
[
6.96791,
0.63642,
1.59479
],
[
-0.01267,
1.22577,
1.99406
],
[
6.45128,
7.44066,
-0.13199
],
[
0.47344,
6.75202,
4.10812
],
[
5.56026,
3.71765,
5.51813
],
[
0.21488,
1.56819,
5.9414
],
[
3.33752,
0.87849,
5.64924
],
[
4.13584,
5.8069,
7.61159
],
[
4.23311,
1.08857,
2.57539
],
[
3.21193,
6.52923,
6.47087
],
[
9.43587,
1.98119,
6.94237
],
[
0.02287,
7.5072,
2.66196
],
[
5.90585,
0.86905,
2.81594
],
[
7.80986,
6.56982,
-0.1366
],
[
5.24198,
3.75563,
-0.04692
],
[
3.43473,
0.59772,
3.94215
],
[
5.04912,
4.20046,
3.92877
],
[
3.51306,
9.14973,
5.72711
],
[
3.65515,
5.26079,
1.89057
],
[
-0.04664,
2.67514,
4.91279
],
[
9.36974,
7.23467,
4.69789
],
[
9.54779,
8.44132,
-0.07703
],
[
6.8522,
1.68521,
0.31935
],
[
2.11042,
3.79114,
3.57497
],
[
-0.04304,
2.75624,
2.54779
],
[
0.08437,
5.14466,
4.05642
],
[
8.46827,
0.68663,
2.17727
],
[
2.10998,
7.6601,
1.3907
],
[
1.32304,
0.37423,
2.14321
],
[
6.62689,
8.86979,
0.73363
],
[
3.3886,
5.10465,
8.93504
],
[
5.06656,
4.86888,
6.58058
],
[
9.17112,
8.664,
7.24928
],
[
3.70455,
0.15508,
1.48241
],
[
0.4027,
5.75499,
0.51596
],
[
3.98764,
2.56874,
2.09714
],
[
8.15075,
4.04643,
0.36403
],
[
4.64103,
2.20719,
5.69868
],
[
1.31455,
8.16724,
6.394
],
[
9.6038,
-0.03658,
5.27654
],
[
8.79058,
4.44423,
7.93086
],
[
1.43501,
8.65317,
8.93726
],
[
1.70457,
1.22015,
6.11302
],
[
9.95536,
1.193,
-0.02777
],
[
7.31774,
3.7304,
5.66533
],
[
2.11248,
6.87763,
4.4678
],
[
5.18216,
6.79924,
8.24121
],
[
5.6826,
6.27813,
0.76961
],
[
7.05494,
2.42154,
7.98499
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_7771"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1280196443489162221321985
|
12801964434891622213219856124475553642963448569198936358537376444575882861003984086689994078049674294350520707496771368462824597482912506205097212928874430
| 2025-04-16T16:06:55
|
DS_w2ngtxl0ep5d_0
| 1
|
VASP
|
DFT-PBE
| -456.590352
|
[
[
-0.137141,
0.180642,
-0.092281
],
[
2.048105,
-0.244383,
2.113481
],
[
-1.086894,
-5.639761,
3.741487
],
[
2.584219,
1.778722,
-3.958325
],
[
3.037882,
-0.463603,
1.702928
],
[
3.882323,
-0.037355,
-1.404181
],
[
-0.587893,
-1.898282,
-1.525938
],
[
-3.646062,
-0.560136,
-1.947705
],
[
1.72835,
-2.025476,
0.022071
],
[
-0.879492,
0.420843,
6.234181
],
[
-0.9712,
2.683746,
-2.332839
],
[
6.205639,
-1.883446,
-2.098726
],
[
1.907001,
-1.61427,
1.219763
],
[
-0.306875,
-1.640337,
0.339621
],
[
-0.395482,
-2.477679,
-4.49905
],
[
1.811632,
0.85164,
5.705983
],
[
-4.336884,
1.365021,
-3.521324
],
[
-1.641521,
3.105361,
3.110251
],
[
1.149762,
0.160701,
-2.093126
],
[
-4.377386,
0.097282,
0.208015
],
[
-0.990235,
1.668168,
0.912589
],
[
3.988424,
-1.098273,
-1.343583
],
[
0.491681,
-0.897862,
-1.148081
],
[
-1.689674,
1.27677,
-1.575976
],
[
1.089021,
1.566423,
-0.827597
],
[
1.208512,
0.048085,
-0.058123
],
[
0.824631,
1.197628,
-4.652938
],
[
-1.513412,
1.8464,
-2.40481
],
[
-1.011122,
-2.885673,
2.181962
],
[
0.492605,
2.66978,
-1.70734
],
[
1.902288,
1.744889,
3.036934
],
[
-1.301385,
-0.243616,
1.878174
],
[
-0.696777,
0.642926,
-0.799885
],
[
-1.808687,
0.481962,
-1.092405
],
[
3.66597,
0.849007,
1.109514
],
[
-0.017567,
2.551081,
2.751215
],
[
1.282883,
-0.287927,
-0.109176
],
[
-0.229358,
-1.347714,
0.544523
],
[
-2.078939,
-0.942967,
0.705174
],
[
0.626818,
-1.773706,
0.577646
],
[
-0.178979,
0.548489,
0.70493
],
[
-0.924508,
0.460654,
1.217654
],
[
0.013143,
-2.240253,
-1.830241
],
[
-2.207404,
0.298373,
4.206416
],
[
0.043402,
-1.004354,
0.849156
],
[
-1.011508,
1.437113,
0.616782
],
[
1.082456,
-0.350869,
0.748201
],
[
0.821704,
0.376227,
1.603127
],
[
-0.941926,
0.340557,
-1.00634
],
[
-1.030278,
-0.030481,
-0.432739
],
[
-1.043773,
-1.195572,
-0.781865
],
[
0.619861,
0.656212,
-0.273117
],
[
-1.958502,
0.792518,
-1.510154
],
[
4.970682,
0.635368,
0.51087
],
[
0.175764,
-2.086432,
-1.244361
],
[
-3.958311,
0.82865,
-3.231045
],
[
0.114703,
0.423796,
0.955263
],
[
-0.760807,
-0.730635,
1.034489
],
[
-2.547325,
-0.749175,
-0.550895
],
[
-1.522293,
2.348598,
-0.526747
]
] |
[] | null | null | null | null | null | null | 6.854704
| 3.01046
| null |
CO_4371485359659974198560428
|
4371485359659974198560428795677642173144178731232765203443730617848871281452158208230109762994133257989741118156502861514512440979421285297838392293769110
|
6508177007310056484896602231009095335783055515959324539578863791579167145639162755180712228268502414517440216462139113586477376348340652784690126312799022
|
[
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] |
[
[
6.76213,
2.88561,
9.28859
],
[
0.7791,
7.83641,
0.57014
],
[
4.15022,
4.29036,
2.68678
],
[
5.13321,
5.68252,
0.40075
],
[
0.18151,
-0.03383,
9.09098
],
[
-0.08778,
9.03175,
5.6538
],
[
8.73396,
5.20939,
9.0145
],
[
0.99204,
4.11213,
3.16829
],
[
2.84964,
8.16547,
5.57253
],
[
8.30643,
3.18112,
6.67307
],
[
2.7033,
0.15581,
1.17483
],
[
7.23655,
1.10582,
1.48105
],
[
0.13406,
2.17549,
1.31427
],
[
6.87413,
7.98666,
-0.50227
],
[
0.74039,
7.28101,
3.75744
],
[
5.56026,
3.71765,
5.51813
],
[
0.72484,
1.97636,
5.49158
],
[
3.87536,
1.11775,
5.45325
],
[
4.61239,
6.25647,
7.50665
],
[
5.12063,
1.31572,
2.68045
],
[
3.69548,
6.80807,
6.20198
],
[
9.61356,
2.5471,
6.16486
],
[
0.34658,
7.91963,
2.22859
],
[
6.68678,
0.83936,
2.99542
],
[
7.78124,
6.46631,
9.22487
],
[
5.65325,
4.24012,
-0.24265
],
[
4.43524,
0.74234,
4.07542
],
[
5.1001,
4.11449,
4.09752
],
[
3.98313,
-0.33978,
6.02659
],
[
4.30745,
5.48945,
1.76447
],
[
0.35807,
2.7135,
3.89088
],
[
9.53008,
7.79846,
4.23908
],
[
0.08002,
8.97165,
-0.36984
],
[
6.94511,
2.30854,
0.52324
],
[
2.53138,
4.08893,
2.92882
],
[
0.53355,
3.69278,
1.51221
],
[
0.38829,
5.60002,
3.68038
],
[
8.82506,
1.57765,
1.70197
],
[
2.47338,
8.3104,
0.7131
],
[
1.5783,
1.34502,
1.74367
],
[
7.12422,
9.47905,
0.03707
],
[
3.99856,
5.6441,
8.87239
],
[
5.4254,
5.02999,
6.73881
],
[
9.62833,
-0.16427,
7.16938
],
[
4.29467,
0.55649,
1.43769
],
[
0.66238,
6.26693,
-0.0881
],
[
4.61263,
2.8199,
2.10795
],
[
8.22566,
4.55936,
-0.2308
],
[
4.86565,
2.30218,
6.12785
],
[
1.46862,
8.53555,
6.28487
],
[
0.09356,
0.53175,
5.21963
],
[
8.70559,
4.57291,
7.47382
],
[
1.93511,
-0.17553,
9.46177
],
[
2.20251,
1.55259,
5.65282
],
[
-0.33946,
1.45319,
9.62255
],
[
7.23016,
3.40543,
5.60722
],
[
2.31602,
7.59155,
4.05872
],
[
5.72836,
7.4672,
7.92149
],
[
6.26594,
6.95678,
0.70552
],
[
7.55316,
2.13105,
7.94999
]
] |
[
true,
true,
true
] |
O40Si20
|
O2Si
|
A2B
|
[
"O",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
| 0
|
[
0,
0,
0
] |
[
"SIMPLE_NN_SiO2_3941"
] | 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.