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_4036908126872640863387204 | 4036908126872640863387204985098366835617162292704560342762827271675828764100132856787577227848468478152229518515552513384543144602846965192135510862195263 | 2025-04-16T16:08:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.747957 | [
[
-0.560902,
-3.431606,
-0.33461
],
[
0.519398,
-2.328678,
2.97974
],
[
3.098795,
-2.50367,
1.987668
],
[
2.664069,
0.83674,
0.187661
],
[
1.597246,
-0.94852,
-0.505353
],
[
1.867551,
2.576533,
-4.21863
],
[
-6.06588... | [] | null | null | null | null | null | null | 9.317185 | 3.255755 | null | CO_9365935917263379540182003 | 9365935917263379540182003659811582710488130627659260449264334314210724104141841878617955967661310477921959409277616497935899189181679671819394338082589967 | 10677379022548132754242679993363502574364399467579079109516881820193586143726519882686216885153239110218454061997660808058380487618234021704364667268315001 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73811,
3.33861,
-0.30909
],
[
-0.02129,
7.49341,
1.33253
],
[
3.7283,
4.12807,
2.74908
],
[
4.36291,
5.46241,
0.31375
],
[
9.54844,
9.07698,
8.65333
],
[
-0.25363,
8.68033,
6.24758
],
[
8.6319,
5.28308,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7727"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4044337226620168496833370 | 4044337226620168496833370728998291339132974287075204829258814068028002505938300416739100419142766495706667183386429232933044913267344523334475636574832176 | 2025-04-16T17:08:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.85846 | [
[
-0.741077,
2.138424,
-1.806684
],
[
-1.156384,
-0.61002,
-1.313733
],
[
-3.79676,
3.285508,
2.555338
],
[
-2.904163,
2.410998,
3.975284
],
[
0.347099,
-0.40394,
2.982214
],
[
-0.71908,
-0.473666,
2.585769
],
[
-0.8... | [] | null | null | null | null | null | null | 8.079369 | 2.830356 | null | CO_1295835594340610070740845 | 12958355943406100707408453551346794582608218525443758288744209875865907542407435284634076146143607912924897889342402188072906517427650019504130250088973337 | 6484809399617747825316659949037317418120968053270419707358745969555874853812328784715000410970261879796004794490858521900772158007539927424313645211442103 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47196,
2.71623,
8.94337
],
[
1.4547,
7.68874,
0.11297
],
[
4.94613,
3.85548,
2.15448
],
[
5.89336,
5.61137,
-0.09108
],
[
0.45718,
-0.34864,
8.59084
],
[
0.7181,
8.88374,
5.20681
],
[
9.52645,
4.77666,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_725"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4055868826359436979046667 | 4055868826359436979046667402723413086482995139619565380279471653996896731187769767351979431882134610331342457542123144910834738597754708385179050280341888 | 2025-04-16T18:30:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.782301 | [
[
-1.255015,
0.049889,
1.062616
],
[
-0.35396,
-0.483957,
-5.421365
],
[
5.145019,
1.673155,
-2.208808
],
[
2.018426,
2.801309,
0.523812
],
[
-2.383251,
-0.213287,
-2.680015
],
[
-0.217195,
1.19912,
-0.361103
],
[
-0... | [] | null | null | null | null | null | null | 7.147063 | 3.035999 | null | CO_8229561451493204968453096 | 8229561451493204968453096298937372105916095920050991468150229475158518453784654926398567327899214893699451263254264320245758492992087166251315850800208811 | 2873872608007696264460320562954245902262650293378313310856062197444182289634857464615886114903642548583470547625192941312562002677608635028405156305279526 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79149,
2.5853,
-0.34554
],
[
0.45966,
7.21543,
1.08436
],
[
3.82005,
3.65362,
2.93823
],
[
4.51211,
4.85793,
0.34107
],
[
-0.19165,
9.03237,
9.11158
],
[
-0.06298,
8.63873,
6.04474
],
[
8.80389,
4.78485,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5263"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4051513355476583317955416 | 4051513355476583317955416150019232209873147070352320058913178467772635712425598909731727706709379368154259524455116095300326240067976357085781703192105444 | 2025-04-16T18:44:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.078479 | [
[
-2.185845,
3.719795,
5.766208
],
[
-3.65705,
1.811304,
1.1359
],
[
-0.846823,
-1.031579,
3.069173
],
[
0.65981,
-4.855393,
1.614975
],
[
-2.062388,
-1.905661,
0.34736
],
[
-1.452594,
2.253451,
1.419521
],
[
-0.6169... | [] | null | null | null | null | null | null | 7.201663 | 2.695619 | null | CO_7186768922213483681925335 | 7186768922213483681925335878545472887452359326298373975098968815406023260582676335774720406420857510739088811656825019989410790023240415589490290422240241 | 9412439655044277914557584990137619773714001647572002008866527415944145325745836549130063918818163399803491305303222175367303561886557668690289152494929046 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16364,
3.21079,
9.09537
],
[
0.67069,
8.10268,
0.75012
],
[
4.41271,
4.34436,
2.56896
],
[
5.33501,
6.21634,
0.12256
],
[
0.12681,
0.09078,
8.91793
],
[
-0.02956,
8.9154,
5.51462
],
[
9.01194,
5.43683,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4504"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4034648735228872540316474 | 4034648735228872540316474244323975067734280379243449202449938641069201948622623238912182423560191392034887840174187891508389195124473948826136656206781410 | 2025-04-16T16:31:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.580265 | [
[
3.781995,
-4.486185,
-1.329147
],
[
2.466979,
-1.847277,
3.064332
],
[
-0.632803,
0.827339,
-2.527624
],
[
-0.480197,
1.681469,
0.05779
],
[
-0.244317,
-1.363675,
-0.391817
],
[
0.713511,
-0.391993,
0.463971
],
[
0... | [] | null | null | null | null | null | null | 6.281574 | 2.667608 | null | CO_1177868737011160636479958 | 11778687370111606364799580409875971366630449944448066486889080510211872704370452183289220024966236332057659577959636623308240311573255030755335097051026260 | 4459847107279314200657036710147288599834133626329972892549169129383508284014924043861450321919533169266073262963832524457078923231847129891872300663933701 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37142,
3.05882,
9.18529
],
[
1.22121,
7.7309,
0.10883
],
[
4.76177,
4.20737,
2.52805
],
[
5.64598,
5.63999,
0.00418
],
[
0.69524,
-0.23663,
8.684
],
[
0.56265,
9.00787,
5.24205
],
[
9.27674,
5.05676,
8.48... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3177"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4034695317588644214890943 | 4034695317588644214890943709729467951075120909890755659828947600150650645564953392892499909908064162034194794679482271661113923467777569222160934390605582 | 2025-04-16T20:51:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.20058 | [
[
2.133089,
-2.710798,
-2.533223
],
[
-1.991401,
-1.97503,
1.20202
],
[
2.350432,
0.812228,
-2.739398
],
[
-0.165357,
0.668022,
2.23336
],
[
-3.870603,
-1.201801,
-2.953684
],
[
3.06771,
-0.946252,
-0.378926
],
[
0.8... | [] | null | null | null | null | null | null | 6.674404 | 2.884735 | null | CO_9120664118813603310237600 | 9120664118813603310237600058031411404331255942370833033225533608017925842878322083068255470395748476049339339875560093327228278792287911713194336135589595 | 4891400756538989283436378452945696956330048360310268064738348913675191788480746459779265010274656505586993558336433583884716225019586938555558035644165791 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21011,
3.17683,
-0.12597
],
[
0.83337,
7.32005,
1.10445
],
[
4.1107,
3.75525,
2.91328
],
[
4.98668,
5.32453,
0.26104
],
[
0.31385,
-0.51788,
9.69551
],
[
-0.26502,
8.77246,
6.34052
],
[
9.04088,
5.21156,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8315"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4075631576835945390103168 | 407563157683594539010316802801617565294626497941792680513902325226130341118276419445365891277211491414862008344200626950345363149908919265832592872788422 | 2025-04-16T16:08:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.350025 | [
[
0.024151,
2.346479,
4.988808
],
[
0.967525,
1.696822,
-1.942133
],
[
-2.098891,
1.262719,
-0.382519
],
[
-1.44578,
0.659572,
2.586219
],
[
-0.823884,
2.273072,
-3.614564
],
[
1.272213,
2.531187,
0.657317
],
[
2.652... | [] | null | null | null | null | null | null | 7.590781 | 3.22964 | null | CO_3108375248311417335654420 | 3108375248311417335654420700192049629576640581974404710473116426549998000605195576883461244215613908113663258502581662903603916115211055764378929110611559 | 7316162198047304088172958165245892177697568782858028198408870863689468741902407973077096888812781621879348436203668303270512908888852302760596435706857268 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01511,
2.63511,
9.36854
],
[
1.0574,
7.15989,
0.92135
],
[
4.29485,
3.97641,
2.80351
],
[
5.26059,
5.57434,
0.22227
],
[
-0.00901,
8.82044,
8.76912
],
[
0.45342,
8.55477,
5.97541
],
[
9.44366,
5.07619,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7304"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4082332497101226017960685 | 4082332497101226017960685424606800031510957068930104108159917453474290533612051580331157676989469395661058958381099906564257934806913283722594246404588103 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.999458 | [
[
-0.894661,
0.308735,
2.425662
],
[
2.835537,
1.195603,
-1.420759
],
[
5.756844,
1.795686,
-0.393758
],
[
-3.5109,
2.941577,
0.641129
],
[
0.766599,
-0.537436,
1.058482
],
[
0.377424,
3.40536,
0.862567
],
[
-0.33379... | [] | null | null | null | null | null | null | 8.619669 | 3.034147 | null | CO_1170989532571794948931040 | 11709895325717949489310401062733484138188625718326781327205605775107913447751104915345038150090845812116080533384115663347949380124525383837925966426257520 | 6020548890463559767686722816732457866659852199387157182642976997799225689829680367129084870091980217801445757802294933202957195909190498714738434652811733 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32219,
3.62185,
-0.24603
],
[
0.54002,
8.1479,
0.74874
],
[
3.79813,
4.55259,
2.97076
],
[
5.13833,
5.71725,
0.52018
],
[
0.08173,
0.35386,
9.33256
],
[
0.11808,
-0.27292,
6.34535
],
[
8.86736,
6.05004,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7609"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4086169443357825553594989 | 4086169443357825553594989276505568477767713347284121869202098447114954249063291791054697030617311830434920728249098422178251961201126844890547262053879505 | 2025-04-16T18:57:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.304872 | [
[
-1.045023,
1.533352,
-2.385029
],
[
-1.069906,
-0.311455,
0.696229
],
[
-0.198556,
0.691257,
-0.679912
],
[
-3.591304,
-1.540811,
1.399604
],
[
0.348964,
0.509131,
1.208462
],
[
-1.874407,
1.036761,
-4.399922
],
[
... | [] | null | null | null | null | null | null | 8.885958 | 2.926423 | null | CO_1249280161612079659820837 | 12492801616120796598208375799960840347349839252423518491900364820955098975855459409811039844264966108312061948794633050209118239673864999829837878530283358 | 7348854514342287578581807981200711135512755801189850201096177053787983662908260554350076232001646660589750401963104095360285185927362137267628802301336455 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55543,
3.69472,
-0.0467
],
[
0.80978,
7.99122,
1.46011
],
[
4.16607,
4.30419,
2.991
],
[
5.23807,
5.83316,
0.57922
],
[
0.12836,
-0.36215,
9.71331
],
[
0.25722,
8.67144,
6.34703
],
[
9.19689,
5.98032,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9065"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4084676393615932704997422 | 4084676393615932704997422754704849125149404661253301262421709994819095267355319680618836156654127978571877535041482168036624863054626849554999068578394185 | 2025-04-16T16:56:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.985387 | [
[
2.210271,
0.441974,
-1.00007
],
[
-0.876061,
-1.226956,
-0.150341
],
[
-3.500319,
-1.40788,
0.722158
],
[
-0.263005,
0.87586,
3.43056
],
[
3.997539,
1.507912,
-3.073336
],
[
-5.069078,
2.496194,
1.716106
],
[
-3.27... | [] | null | null | null | null | null | null | 7.549355 | 3.014077 | null | CO_7294761913554127017120309 | 7294761913554127017120309018470123783833130393968759844804301731208733887710925955830022816285312434175418239728140778132517196401223858368683334184932619 | 5508255349023334050340395894879836151341237120564269879380036789031496110662523533869628492081164578291563981264668551829463295973229578165973271763015617 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59424,
3.56186,
-0.41014
],
[
1.1496,
7.88492,
0.25741
],
[
4.37341,
4.31483,
2.8371
],
[
5.15896,
5.56331,
0.01479
],
[
-0.09727,
-0.19257,
8.88635
],
[
0.09922,
8.90147,
5.26333
],
[
8.83581,
5.2474,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2502"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4088352226236908543912655 | 4088352226236908543912655574359331061888552289033646976735875520726866320904445351409409700726452100528995941031229354236494958382463315537990370811593846 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.990542 | [
[
1.323737,
-2.772057,
0.981846
],
[
-1.147292,
-0.856955,
-3.297472
],
[
2.249946,
1.263082,
-0.424708
],
[
-0.699442,
-2.398331,
1.777383
],
[
-1.253837,
-0.876751,
0.54318
],
[
-0.991599,
-1.981035,
3.032256
],
[
... | [] | null | null | null | null | null | null | 5.74117 | 2.743892 | null | CO_4896607762380113400421412 | 4896607762380113400421412143236926563421618413717773409029281306120345597095108223413657551927533537912438363007963882875937473797043928410412436163170322 | 594775661709515916916679097255524073722979869171843100425745962727664437870407593304237903855535780396522607873485282067682315379942888874286425479424106 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14867,
3.08292,
9.32657
],
[
1.42167,
7.73964,
0.098
],
[
4.52759,
4.13707,
2.57166
],
[
5.43058,
5.89595,
-0.00201
],
[
0.48214,
-0.27848,
8.50858
],
[
0.256,
9.16798,
5.02194
],
[
9.15141,
5.09744,
8.78... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4369"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4090613788752653678119851 | 4090613788752653678119851584771754766776882866761284421476657488904394639021929644432175639646497941583857379673552949126377411492920339810617099329488520 | 2025-04-16T17:44:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.098705 | [
[
2.073738,
0.135262,
1.36797
],
[
1.501383,
3.381229,
-0.934845
],
[
-1.24139,
0.720201,
-1.971883
],
[
-4.250011,
0.91743,
-1.373115
],
[
-1.177403,
-2.933191,
2.212885
],
[
5.60898,
3.076869,
-0.286221
],
[
2.2304... | [] | null | null | null | null | null | null | 6.866521 | 2.801317 | null | CO_1152551559996549547444816 | 11525515599965495474448163994213576944282005091486749071300560235498580766927056081770651967735409742563641736787159984089467722726250227821846416890860285 | 2201489031397228804938059120419108103330278102123027596600635623420421310611630711371157475766841172315914256587270125981907869684900088027965892983879686 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.59164,
3.50425,
-0.12139
],
[
0.08815,
7.41212,
1.73203
],
[
3.56819,
4.05645,
3.09488
],
[
4.46844,
5.57996,
0.73977
],
[
0.04847,
0.28704,
0.19402
],
[
-0.27967,
8.83381,
6.81045
],
[
8.39815,
5.57622,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1032"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4090703091966709732103858 | 4090703091966709732103858152718865403074379459596674738332755916894182339659630291606472300884842283851578317346660693180564625321226694682039764062162654 | 2025-04-16T18:08:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.219798 | [
[
0.561343,
-0.860659,
2.624609
],
[
-1.786034,
-1.816223,
-0.324782
],
[
6.812037,
0.291239,
-4.533989
],
[
-2.149494,
1.78139,
4.000286
],
[
-4.817009,
-0.88018,
0.269079
],
[
-1.940372,
-0.981755,
1.444338
],
[
-1... | [] | null | null | null | null | null | null | 8.188145 | 2.892241 | null | CO_8558820070212722513576026 | 8558820070212722513576026175684361128474289498683326503533575974765311897689526591382895889087565910881297767792089248349105744836210099882998926565476136 | 945244854109649755862316103978012523281154302121154557554653605262765822553729901590859842800533824533009518387998640623373581114499129941854519804655362 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77085,
3.22133,
-0.39783
],
[
0.02817,
7.81938,
1.38136
],
[
3.6428,
3.95562,
3.02448
],
[
4.58536,
5.27498,
0.16158
],
[
-0.31113,
-0.16421,
9.81938
],
[
0.05972,
8.81762,
6.43395
],
[
8.85285,
5.4147,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2959"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4091784708562367335794011 | 4091784708562367335794011498100220645639173919841887741435292388681736450314728735188553892707432930696165432851057288555491969258340185649084196173516328 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.667642 | [
[
1.255213,
6.710206,
2.92194
],
[
-1.153778,
-1.166135,
-1.97655
],
[
1.796513,
-2.259608,
1.589361
],
[
2.057881,
-2.877361,
0.390525
],
[
0.102901,
3.068645,
-0.570823
],
[
1.069402,
-0.901864,
-0.535065
],
[
-2.4... | [] | null | null | null | null | null | null | 9.100259 | 3.002753 | null | CO_6191472437757604505284820 | 6191472437757604505284820256027546577189478893962066707962504934003883169807210554766930924002293279115620062474531884537296832088374565915342152606470163 | 10769476161501952080425515615710789716366101594979073617889236300399743046517980619643022460323496103058646814052706778134553350824290405253639793368964070 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71745,
2.96495,
8.9786
],
[
0.9231,
7.60699,
0.27932
],
[
4.26392,
4.30822,
2.56326
],
[
4.96506,
5.79392,
-0.08667
],
[
-0.19252,
9.20007,
8.14306
],
[
9.57067,
8.63528,
4.91369
],
[
8.73023,
5.11256,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9286"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4092167210594179395752795 | 4092167210594179395752795154697432403111715265856574081146486479185570477898992826359261051107726284598535677391813752321671749540988500873395727226297596 | 2025-04-16T16:23:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.357679 | [
[
-3.526645,
-2.665606,
0.401998
],
[
-1.809567,
-1.437001,
-2.354755
],
[
0.30787,
-1.09379,
-0.761363
],
[
-3.253547,
-4.60952,
-0.244561
],
[
-0.135229,
-1.11329,
-2.248954
],
[
1.729404,
0.410655,
-2.191988
],
[
... | [] | null | null | null | null | null | null | 7.592675 | 2.750278 | null | CO_7934191499625443255501699 | 7934191499625443255501699169906839715113393516062637702705378028490460019506063472345096420318019975182317101362664590708587170324295073124971555481392250 | 10474241689961164810524675312170219072635259769739856106949305998356269027818861441633339605582193720975190090395991962754500717311885157733385541764920472 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30514,
3.22106,
9.10658
],
[
1.07462,
7.94946,
0.47564
],
[
4.5611,
4.23309,
2.66013
],
[
5.66969,
6.06983,
0.26325
],
[
0.30379,
-0.11395,
8.80425
],
[
0.06703,
8.91519,
5.25072
],
[
9.17027,
5.09259,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2574"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4092330761202573783621298 | 4092330761202573783621298753845136472897393949128622037250315975692368316296561776923462728822878466668426244164709909319144170500991426961818314846352175 | 2025-04-16T20:19:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.154117 | [
[
-0.133707,
2.33382,
-0.020057
],
[
-0.00344,
3.840789,
0.583189
],
[
-2.138927,
3.565816,
0.70833
],
[
3.426409,
-0.952165,
0.28304
],
[
2.472438,
-2.147453,
-1.647502
],
[
1.463955,
3.447634,
-2.279295
],
[
-0.964... | [] | null | null | null | null | null | null | 5.707963 | 2.655202 | null | CO_3672573393822052097123822 | 3672573393822052097123822957268006578359995804796227082636290660877223417813176213875304668043166743682116918063034998891778749393708919614399075490244516 | 4122258361057159973904154370918538312643151197805994669451652165106132274186465981458480252145599861571438655584547331579826539864573819941869209517971821 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91469,
3.04154,
-0.28124
],
[
0.77243,
7.19202,
1.08905
],
[
4.07144,
3.98522,
3.27782
],
[
4.45356,
5.13348,
0.47119
],
[
-0.33808,
8.97694,
9.15061
],
[
0.09579,
8.38792,
6.29121
],
[
8.99516,
5.24722,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9524"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4098264231570206221871447 | 4098264231570206221871447227628450454182764171979484888759222288921143772054253848862314699715962648998290334033846976036782212663785183229414315363316666 | 2025-04-16T20:16:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.109833 | [
[
1.1711,
1.872817,
0.817761
],
[
1.472565,
-1.63227,
-0.109837
],
[
1.251758,
-0.036144,
-0.562538
],
[
4.247341,
1.355902,
0.337841
],
[
1.361625,
-0.995665,
1.139748
],
[
-2.612428,
2.840598,
-2.105149
],
[
-0.306... | [] | null | null | null | null | null | null | 7.327117 | 3.020611 | null | CO_8881399733289477570006633 | 888139973328947757000663392590929390167309989473347157537754551669261185093012879962642963906943259764732991324379694465783784820572898505002545645836141 | 4464447373776346959405252609715603908611885248380181065012893737526224796788027775852383963563285937453066332677217247982836484941118264778789895770439260 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24036,
3.93486,
-0.09606
],
[
0.7991,
7.91335,
1.45407
],
[
4.10195,
4.33139,
3.08837
],
[
4.95235,
6.0575,
0.6815
],
[
0.24988,
-0.27769,
9.60639
],
[
0.3077,
8.73448,
6.25774
],
[
9.34224,
5.884,
-0.651... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9083"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4093318000619304674336857 | 4093318000619304674336857128345361460136752614697718556504185990051936968119820779275404136561281336644152328649321446925294283231666764954972529789889126 | 2025-04-16T17:44:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.498126 | [
[
-1.354092,
-2.753769,
0.816359
],
[
-1.282355,
-4.939567,
3.069962
],
[
-1.389819,
-0.661543,
4.145181
],
[
0.705375,
3.514037,
-1.24066
],
[
2.560767,
1.563752,
2.92346
],
[
0.686984,
-0.845691,
-6.857247
],
[
1.9... | [] | null | null | null | null | null | null | 6.943268 | 2.919365 | null | CO_9723549845863436315524542 | 9723549845863436315524542197526740477089951884622390665399756853083172098651602956761028191332143423650538551656776532302631671941287663113145946301718912 | 4015099555316481720414063001613976487155968910823996580978249166975246662080119433959368763979505913894514713233310966407966473063914493992237431064619082 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.57734,
2.80744,
8.93798
],
[
0.56278,
7.99365,
0.05806
],
[
4.08822,
4.23393,
2.54699
],
[
4.77684,
5.53664,
-0.0263
],
[
0.02673,
-0.14326,
8.52756
],
[
0.26562,
8.89072,
5.38491
],
[
8.56222,
4.93126,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9231"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4094895769329056646456926 | 409489576932905664645692659680391092685536694869881451835593234457363960753524464475647554290612411132886659272339931551892200654067699450348340010691704 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.900366 | [
[
-0.19615,
-3.172922,
-2.622803
],
[
-2.493452,
-3.957033,
3.70262
],
[
-0.948205,
0.843887,
1.11628
],
[
0.618185,
-1.65241,
-0.325416
],
[
-0.728513,
1.479604,
-2.379582
],
[
-2.010961,
0.27052,
-2.351934
],
[
-0.... | [] | null | null | null | null | null | null | 5.9653 | 2.629628 | null | CO_4988775201489331466794022 | 4988775201489331466794022877467591764172478702374933545317750721944153033420960008824968523514368175064949245142117576208075088252268831331265485356698950 | 7031167803050445885016212501651014235871766515028958360549107061054765374845902735244568415606011187240463680749024928430087993120329220373411521248445375 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09395,
3.27244,
-0.28182
],
[
0.38726,
7.58696,
1.14879
],
[
3.98233,
3.89026,
2.90988
],
[
4.85149,
5.43833,
0.23065
],
[
-0.15493,
-0.41808,
9.79036
],
[
0.31857,
8.79948,
6.52806
],
[
8.90456,
5.38517,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_357"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4103186891667010493874840 | 4103186891667010493874840207971049879707283644752469922795454297966210448092589661097627716451139612794809556933279243965479476501620292855773643086116903 | 2025-04-16T16:07:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.82414 | [
[
-0.884535,
-3.105684,
-0.239422
],
[
-0.853629,
-1.281353,
1.269487
],
[
0.658946,
3.372445,
-0.09167
],
[
-1.121341,
4.549512,
0.613042
],
[
0.976795,
1.206023,
-1.465666
],
[
1.141426,
-1.620422,
-0.777219
],
[
-... | [] | null | null | null | null | null | null | 7.47859 | 2.846923 | null | CO_1055075248664643096622579 | 10550752486646430966225792695646228746895082427164735729913205060791704800834970976837771888016445538835137496577491906579813547981028497498096272078911917 | 9402549744670428286750036432639015196421321941709586624871447540432638460023306736956976306938927105908177904722146488269778610690620685184869236286325074 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28521,
2.99859,
9.15655
],
[
1.17681,
7.81571,
0.31065
],
[
4.33331,
4.28207,
2.74568
],
[
5.37882,
5.64535,
0.12155
],
[
0.29218,
-0.25615,
8.85195
],
[
0.24759,
8.89652,
5.34092
],
[
9.0646,
5.15831,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4948"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4103893067043115078139572 | 4103893067043115078139572765299479139748238654716575617813174604114024784529326867368758365960348375360350231100522857810517285518768135581489540447203320 | 2025-04-16T16:30:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.075769 | [
[
-0.314285,
-3.968539,
-0.567168
],
[
-1.147627,
4.852354,
0.305694
],
[
-2.226897,
1.967733,
-5.384961
],
[
0.449754,
4.093339,
0.13403
],
[
-1.025119,
4.329312,
-3.146808
],
[
-0.890547,
2.394141,
3.946503
],
[
0.... | [] | null | null | null | null | null | null | 7.296492 | 3.164241 | null | CO_1318862861376794834823244 | 13188628613767948348232442513681406326327729337667353430859883314346423341506482496338106548781893529055181939740636806567431180850577923289876462623699442 | 6736826716214538096805855514588536835532759627850154606581647374483279136237987514793709921917571772001409289064254494378703894790897088390694560725224036 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23181,
3.08105,
9.12412
],
[
1.29088,
7.5207,
0.21255
],
[
4.23384,
4.26701,
2.61131
],
[
5.27769,
5.47084,
-0.05927
],
[
0.57913,
-0.33176,
8.65019
],
[
0.36447,
8.79914,
5.12707
],
[
8.77891,
5.41108,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2647"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4096742831739041307884812 | 4096742831739041307884812868203123319672481890798268174291993256465061054320694160699819491253642132953285979362684829098620379497606271111460191823276526 | 2025-04-16T17:39:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.927331 | [
[
0.135708,
-1.862909,
2.506436
],
[
-1.144019,
-0.979862,
-2.518058
],
[
-1.484919,
-1.497411,
0.063746
],
[
-4.530275,
4.846774,
2.77084
],
[
0.648597,
-1.40375,
4.147659
],
[
-0.533827,
0.656443,
2.752403
],
[
-0.... | [] | null | null | null | null | null | null | 7.265777 | 3.287252 | null | CO_1205959213175375471859778 | 12059592131753754718597788102715729350981273847729387125993079198058923945359423477350932486215767820122154747611452312836558179753041946287108366104142604 | 11535079534223412804993031647693831239621758574071625219392167529911388705921685507524750438018942029657700754017308320096945796592338407577704148305713244 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88929,
2.735,
9.42494
],
[
0.96507,
7.61026,
0.82361
],
[
4.50861,
3.85076,
2.7931
],
[
5.25956,
5.2405,
0.11788
],
[
0.28754,
-0.29208,
8.87584
],
[
-0.15665,
8.9112,
5.7713
],
[
9.31196,
5.36474,
-0.543... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2744"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4095941507955593649561976 | 4095941507955593649561976446809501601126794930585890065934923909173807363850613995371836987919121749717982912380675683324953387913207027532127064932856742 | 2025-04-16T20:42:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.146072 | [
[
1.171196,
3.18789,
0.398946
],
[
-3.12407,
1.417762,
0.865302
],
[
-0.493979,
-4.122401,
0.657409
],
[
1.379078,
0.772192,
-0.776424
],
[
-0.341403,
1.032777,
4.231599
],
[
-5.731584,
0.360028,
-3.083295
],
[
-1.30... | [] | null | null | null | null | null | null | 9.427534 | 3.425297 | null | CO_6524872682674038979426709 | 6524872682674038979426709088296322440440153845877858953637231306955113090394817705361202226047399881835424908764457613896793946309458565851702028963111189 | 6409336059712339921588226201990580821016760369871998869687483432070476555480253287652070080139800703686204526323394937755538925948018519951835026000776277 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21138,
3.11866,
9.33308
],
[
0.89323,
8.24989,
0.52217
],
[
4.29577,
4.37143,
2.68039
],
[
5.2064,
5.78349,
0.22421
],
[
0.17613,
0.13622,
8.73536
],
[
0.24372,
9.20518,
5.49705
],
[
8.98431,
5.39204,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5098"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4100584555841177528853977 | 4100584555841177528853977274242962173859669409826472844495347884435345338220319908729637455541652125355789698493806819047905020946024029777207454702095844 | 2025-04-16T19:04:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.425479 | [
[
0.058667,
-4.344754,
-0.758582
],
[
-0.45334,
-0.228317,
5.094664
],
[
0.403929,
-0.830096,
-1.172435
],
[
1.384992,
2.138088,
-3.789179
],
[
-3.284932,
-0.796067,
-0.505597
],
[
-5.036083,
-0.783513,
-0.703871
],
[
... | [] | null | null | null | null | null | null | 9.021283 | 3.279065 | null | CO_6613199246768404237769145 | 6613199246768404237769145264659544648291425614429321582447629837600297518205374426456796110440058618032267484858483216024561199561605241824919166977514927 | 5170743228221755649491291709867974002699652256824198048186253840188938347930269466371869425447668792583795200100824060942891855712475930526515910034434689 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27941,
3.50523,
-0.22158
],
[
0.98646,
7.6436,
0.71131
],
[
4.41551,
4.06107,
2.7586
],
[
4.96201,
5.61697,
0.27006
],
[
0.21313,
-0.36854,
9.18413
],
[
-0.10127,
8.90041,
5.84256
],
[
9.17143,
5.63445,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5479"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4107046106795325858113352 | 4107046106795325858113352354356444597758645148627488971471921598329991736916780208024699664315313230417788439253769828189960481853145109224198134614744981 | 2025-04-16T17:31:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.765027 | [
[
-0.61302,
4.632522,
1.431001
],
[
0.786385,
-0.05004,
-1.664743
],
[
-3.09842,
-0.222654,
-2.783509
],
[
2.856999,
-0.606015,
1.63487
],
[
2.414363,
-1.803789,
2.305309
],
[
3.670776,
3.06326,
2.671693
],
[
0.55477... | [] | null | null | null | null | null | null | 7.69978 | 3.098934 | null | CO_1208733403266157823636807 | 12087334032661578236368075316332218293305822607216566434038862334809661032614520944997708564010919038069322569077250646215420573237827493610198737932434118 | 12293484052996517230550730215080247342152001953053939871054919431039033642525408389919189218432758925004896251565314036855727796335668889820175037990709788 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.6957,
2.43213,
9.00056
],
[
0.85087,
7.55484,
0.34129
],
[
4.39394,
3.97566,
2.68538
],
[
5.00463,
5.55724,
-0.07382
],
[
0.16271,
-0.3981,
8.69588
],
[
9.68915,
8.7186,
5.02243
],
[
8.87868,
4.72364,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9942"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4101680306640338123669930 | 410168030664033812366993059799018243149352259177959876231906856458149007700117176234061306912464182424956805953683851062938890580767353877396253176569183 | 2025-04-16T16:01:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.257658 | [
[
3.071965,
-1.027104,
0.646214
],
[
-0.193801,
3.632927,
1.411429
],
[
0.504479,
0.478693,
-2.541911
],
[
0.805303,
-0.807362,
-3.197524
],
[
3.244071,
-1.419656,
4.374784
],
[
-1.148713,
0.834493,
-1.589115
],
[
-2... | [] | null | null | null | null | null | null | 6.012034 | 2.938801 | null | CO_1038193523898958021334597 | 10381935238989580213345972375181106269932763815615845663604868357028649583908909441079458254322719741180189356815745612173624898786725880279335869954695651 | 8598393947814029340874821239810691010322239488833938461321857055429227041178477201329946033838933388507679259222995049091672584405071864996656958351492095 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03134,
3.25459,
9.3588
],
[
1.14865,
7.80399,
0.30756
],
[
4.19216,
4.50118,
2.79101
],
[
5.19613,
6.0004,
0.14753
],
[
0.19106,
0.09434,
8.91481
],
[
-0.10342,
9.19283,
5.71089
],
[
8.96712,
5.44742,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6101"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4114944534128958168390370 | 4114944534128958168390370745110330463358025102877075955996266556054696016129239800096583855061399912808911226754248133107865649725478437115037565994534696 | 2025-04-16T20:38:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.501725 | [
[
-0.959527,
-2.527741,
0.331244
],
[
4.155124,
3.213703,
-0.633011
],
[
-1.211976,
-0.69299,
1.16921
],
[
2.341809,
1.454216,
-0.481038
],
[
1.339932,
-3.431912,
-0.093535
],
[
-0.893154,
0.017629,
0.573875
],
[
-2.... | [] | null | null | null | null | null | null | 7.199011 | 2.850715 | null | CO_1052015184293124426157763 | 10520151842931244261577633350987742554007536840697092243978857782033807918810220289742388548838015436237082219543288421104293923285288006065445663768769986 | 12820674146509772853647962658093862435963339600870007350850386390478116085422348621440705202596764361504050903730268049035519248750578516847071125782104179 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9296,
2.76461,
-0.16209
],
[
0.42595,
6.86485,
1.18805
],
[
3.75068,
3.52014,
2.88178
],
[
4.45867,
4.74502,
0.24391
],
[
-0.0507,
8.68867,
9.08504
],
[
-0.23421,
8.68581,
6.22338
],
[
8.8431,
5.02038,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5307"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4114698995391627081892937 | 4114698995391627081892937778113635133681641647898106952102508454828941689429240687336004187039811021239752214995336648178748491757425959277219889543479966 | 2025-04-16T20:36:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.699308 | [
[
-2.898489,
0.225717,
1.550609
],
[
1.910747,
5.229165,
1.281027
],
[
-1.589747,
2.043521,
0.890651
],
[
0.745648,
-0.772031,
-0.668199
],
[
0.281944,
-4.621626,
-6.103947
],
[
1.453822,
1.010725,
2.244036
],
[
-2.7... | [] | null | null | null | null | null | null | 7.661403 | 2.766637 | null | CO_8531412257464758568066823 | 8531412257464758568066823445342468629458123039651522565940080941544570132299854631005149774770154378507235508918408691539549941072915749290271412147256658 | 6411546092472459724288799715849278755443907679992297926875240728245182902793896384122172575862022062374367409919186704579555172464578396536378008310003490 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.61344,
3.12165,
9.28933
],
[
1.56301,
7.52319,
0.63088
],
[
4.85651,
4.20324,
2.68308
],
[
5.91093,
5.96466,
0.38467
],
[
0.76237,
-0.39977,
9.25065
],
[
0.45604,
8.47168,
5.7242
],
[
-0.39776,
5.27215,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6871"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4112133427169824313446408 | 4112133427169824313446408237555931307719185328128004887658621603465879119078646217929279867725779814031606155456563589335367145345540589489637739786583504 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.890649 | [
[
0.775659,
5.29945,
-2.280051
],
[
1.208976,
-2.490199,
-4.585386
],
[
-2.400995,
0.821632,
2.935961
],
[
-1.228031,
-0.707396,
3.433157
],
[
-1.21156,
-2.11412,
2.008409
],
[
2.653485,
-1.442364,
0.759673
],
[
1.36... | [] | null | null | null | null | null | null | 5.821035 | 2.681129 | null | CO_7961460376048660772427504 | 7961460376048660772427504181679303976488655223219402298748664129525849667126468513110040349207349697582160108526188669400471559857588414549105711342394267 | 12192298061362767308539713607749017284478988495718311088931612154814100427234238902560700254017292484795958098043086515789243676499996720471112286710525291 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54965,
3.51462,
-0.3232
],
[
0.9522,
7.72879,
0.47472
],
[
4.189,
4.12898,
2.56947
],
[
5.14051,
5.81116,
0.12861
],
[
0.19345,
-0.13712,
9.01827
],
[
-0.04409,
9.02199,
5.54092
],
[
8.79575,
5.3244,
8.89... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3066"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4111112063414094180114252 | 4111112063414094180114252727033718961680610230143181867256143857060929634130893632744350960219214070219462191722240158089816860998958761600226320724622006 | 2025-04-16T21:17:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.515544 | [
[
-2.099348,
-3.193743,
-1.810493
],
[
3.409516,
-0.950254,
-2.041101
],
[
3.75298,
-0.307153,
-1.796347
],
[
-1.072502,
2.245852,
-1.537744
],
[
-1.326417,
0.123202,
-1.400127
],
[
-0.341364,
1.138779,
0.507543
],
[
... | [] | null | null | null | null | null | null | 5.906709 | 2.615004 | null | CO_1435080057313413397403608 | 1435080057313413397403608916280373929527361951764476132795536139794901214642937786131672572975988128007021968700719002627211742412758584144412643095872553 | 2656619087781989744423549875783386664904466040595262642517231280458325972421736073780342847832014126270492628464825427640723959433084346977629355023251475 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4417,
3.80971,
-0.31248
],
[
0.43229,
7.87937,
0.68657
],
[
4.15323,
4.12364,
2.65754
],
[
5.17274,
5.79977,
0.20575
],
[
-0.16111,
-0.133,
9.18687
],
[
-0.01488,
9.14444,
5.70687
],
[
8.7114,
5.31895,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4536"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4117744738727907931955136 | 4117744738727907931955136927985973588306253261868622944110699122573955341954709046053549062435716067165589039265685870285854916584885230607608361560735859 | 2025-04-16T19:06:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.151072 | [
[
0.214842,
1.409047,
0.618023
],
[
0.824993,
3.564619,
-2.994063
],
[
-0.192842,
-1.414646,
1.026598
],
[
-3.240493,
-3.465681,
-2.985136
],
[
0.839897,
-3.066299,
0.25173
],
[
-1.409285,
0.887931,
4.270873
],
[
-0.... | [] | null | null | null | null | null | null | 5.873672 | 2.756092 | null | CO_1824856859681908692092898 | 182485685968190869209289819978483636034576981402596647456573313600438880778179993957671921380059469468486533089902942251667919883038225870059381020709386 | 6644932035787302735743335876363013301522851837070541809819366393841738966805279164830627945012227261507236557285124422296629363462314777320466646546820280 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24475,
2.69815,
9.23126
],
[
1.2765,
7.35664,
0.36587
],
[
4.45352,
4.02842,
2.8395
],
[
5.44201,
5.43616,
0.35297
],
[
0.60828,
-0.49232,
8.73487
],
[
0.34882,
8.8548,
5.1441
],
[
9.07081,
4.92859,
8.612... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3286"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4117713929110253929426227 | 4117713929110253929426227050722576697130238150885117326896140572750437899528546308780324111663334656681957363182200200955662614763678082622305936131059233 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.908695 | [
[
3.849968,
-0.572303,
-2.15303
],
[
1.052183,
-1.186961,
-1.508225
],
[
3.11792,
-2.049543,
1.289004
],
[
1.697156,
1.38688,
-0.815885
],
[
1.841573,
-0.253141,
0.062161
],
[
-2.321806,
-1.913495,
8.206388
],
[
-2.1... | [] | null | null | null | null | null | null | 8.740541 | 2.884751 | null | CO_1221041442517607446319534 | 12210414425176074463195349295564559504007311783700958879776979445195002686022797621216460989891779636960078523348568666245011256769242273128189629951363975 | 8054330273304564104247188799106699527295024690498456868147587623305549154469166684970741793039573320385894572134969388508318916686202651541587815417246515 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14462,
3.21858,
9.336
],
[
1.20994,
7.84465,
-0.14966
],
[
4.11946,
4.29584,
2.52013
],
[
5.2425,
6.04391,
0.16055
],
[
0.02003,
-0.10251,
8.43328
],
[
0.52787,
9.1861,
4.89308
],
[
9.09131,
5.18859,
8.48... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1971"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4139603291165489568077267 | 4139603291165489568077267316746025304066062817060119941723952720377800790025426123861629531629336221750951682870351989885057414539620827691712737052651873 | 2025-04-16T16:51:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.756701 | [
[
-0.795303,
-0.070018,
-2.052079
],
[
2.202931,
0.076872,
0.104032
],
[
-2.715478,
-4.517634,
0.253075
],
[
1.0984,
-0.05227,
-0.526381
],
[
-1.683825,
1.680293,
1.750565
],
[
1.01202,
-0.651844,
1.464205
],
[
3.829... | [] | null | null | null | null | null | null | 7.326194 | 2.932751 | null | CO_7076523857975918990443669 | 707652385797591899044366904261126411281482000989345651051708205355226524509431421233377225194231205893634412535339366317558909807468028275499334395633865 | 4310368502080669732656467666242945839906876774254466761867860760773458776247347135052684440222277157167214294928944308214801046618961604110374121051666319 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45171,
3.55984,
-0.29347
],
[
1.15266,
7.60087,
0.60973
],
[
4.31805,
4.24043,
2.63838
],
[
5.11851,
5.50971,
0.03419
],
[
0.57008,
-0.395,
8.93132
],
[
-0.04977,
8.83127,
5.55665
],
[
8.87337,
5.14439,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5728"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4132498197841565323251845 | 4132498197841565323251845416270813886599540605227176637764867403022500518107459262207224327375868440094777972792029550275400748856708096073073008992549853 | 2025-04-16T18:44:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.440229 | [
[
3.042921,
1.027903,
-1.477023
],
[
0.255095,
-1.167241,
4.614013
],
[
-1.649322,
0.436399,
2.352876
],
[
-1.374925,
1.116646,
0.500364
],
[
-1.24901,
-1.08827,
-1.44802
],
[
-3.437369,
-2.988088,
-0.518802
],
[
-0.... | [] | null | null | null | null | null | null | 6.812757 | 2.852854 | null | CO_5614192647979889387654635 | 5614192647979889387654635645376979239937923034763422098446665879809732976569406108505136932256094916821605940101497818853088259859532222082499567740218856 | 11325571654881102562103994279444954021997557733053469591868180993461871399441647059369083389855627009749307029141488052538750539043976739350819833558451431 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97717,
3.30424,
-0.07652
],
[
0.40057,
7.39685,
1.04801
],
[
3.92158,
3.66134,
2.89542
],
[
4.6822,
5.33151,
0.54048
],
[
-0.16419,
9.15093,
9.19898
],
[
-0.05304,
8.76511,
6.30033
],
[
8.9056,
5.28821,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4161"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4142051444885856464964697 | 4142051444885856464964697021130827152203862201029072883679766131891802296517445705502747113777235515446289176728614522228742452171516428314387322524208991 | 2025-04-16T15:18:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.391184 | [
[
-0.512075,
1.554796,
-1.704472
],
[
3.966141,
2.405398,
-3.43476
],
[
-1.743522,
-0.337089,
5.248715
],
[
1.715095,
-4.219522,
-4.711241
],
[
2.048493,
-2.549755,
-1.568953
],
[
-0.422439,
-0.583315,
5.305279
],
[
... | [] | null | null | null | null | null | null | 7.283677 | 3.047072 | null | CO_8055648581913150326295719 | 8055648581913150326295719283169083701606584965492434456748135322821270214950372861131578683518459093414785528404795967645796006639247741529196740559972769 | 11527995153308389485534265087287673680891801852790386061137867177371068752309691588915228607115701593853552636448955055636825258162366735754958260602177020 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3234,
3.70699,
-0.39031
],
[
1.10001,
7.72877,
0.5923
],
[
4.18025,
4.33057,
2.54098
],
[
4.86336,
5.8512,
0.25439
],
[
0.38749,
-0.38238,
9.01175
],
[
0.27548,
8.87644,
5.48482
],
[
8.79851,
5.36542,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5705"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4134750369138565314913269 | 4134750369138565314913269199071547335779574028681279525156775710178019517876081469579887454889297601642001054358871640397964491271138715417322266745147134 | 2025-04-16T18:55:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.884728 | [
[
2.469047,
-0.382904,
1.838351
],
[
1.299467,
-0.247107,
2.044024
],
[
-1.904042,
1.396224,
0.095481
],
[
0.458535,
-0.945039,
-4.153094
],
[
-5.099797,
1.067951,
-4.198296
],
[
0.73623,
1.155785,
0.675515
],
[
-1.5... | [] | null | null | null | null | null | null | 6.691348 | 2.653134 | null | CO_9217262605453427221711585 | 9217262605453427221711585815635629185680773289649954394638332580199660350256840552715325386989730076608770129836182569107212918850134280675223661330729720 | 1057881607004926252108160905488567019961153034541736926780170463437854831861235057006204087747932444329381828834735794324302879756195711535246719051064354 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97061,
2.97638,
-0.32751
],
[
0.27506,
7.41182,
1.06582
],
[
3.99812,
3.94349,
2.91097
],
[
4.71052,
5.55726,
0.54034
],
[
-0.36378,
9.10837,
9.11712
],
[
-0.13736,
9.02263,
6.06264
],
[
8.76509,
5.20016,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4652"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4149343924855912762820492 | 4149343924855912762820492502134683804038399933275376639999481837944308295536637885373775722187005945760217443271735324560764784193782993173942703050002565 | 2025-04-16T16:03:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.247423 | [
[
-0.234273,
2.433257,
0.097934
],
[
-3.1435,
0.500958,
2.375308
],
[
-3.785092,
-0.901551,
0.155485
],
[
2.693941,
0.382739,
1.297194
],
[
-2.833056,
-2.570102,
1.252219
],
[
3.019416,
-2.199596,
2.259384
],
[
1.964... | [] | null | null | null | null | null | null | 7.677503 | 2.999109 | null | CO_2685755977722011555390920 | 2685755977722011555390920277540356004189432153029757233405410413377434628891701611319344654877411036839857098450890058795168040571079302276365626711774609 | 1376500668889096461107249688632147520723415478210066506904764648583337257205657654567408305101927018707376601554482098151877725165347164188438604367968480 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88248,
3.05057,
-0.2052
],
[
0.33499,
7.49015,
0.88457
],
[
4.16792,
4.22179,
2.9711
],
[
4.51844,
5.30239,
0.08921
],
[
9.53997,
-0.29534,
9.33735
],
[
-0.28582,
8.89763,
6.17674
],
[
8.5014,
5.25437,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4091"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4137521969970274462438034 | 4137521969970274462438034163243541308047547312000896848063835609236869431366135126609875011465570967966474488480998894822812742815690099932743109977960922 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.058096 | [
[
-2.010745,
-0.025279,
1.952353
],
[
-0.664174,
-3.060241,
1.284306
],
[
-2.728099,
-1.296696,
-1.078486
],
[
1.727382,
-2.610839,
4.991805
],
[
-1.536812,
0.873695,
-2.848891
],
[
1.33431,
0.258562,
-0.837957
],
[
... | [] | null | null | null | null | null | null | 9.879944 | 2.972331 | null | CO_6069150635803218256450966 | 6069150635803218256450966451210049564164378612934767728387232815490949353455165224500890710775993328078618696129397185662836408291069786537982625231862021 | 880106943201220191586591162865936800681756361004302259063404316839541406065763048606672437793580946534194401736049619385868747986484983165764586874687272 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.48008,
2.91907,
-0.02007
],
[
1.06191,
7.07355,
1.12067
],
[
4.04111,
3.7675,
3.02601
],
[
4.89087,
5.2187,
0.48585
],
[
0.13215,
8.73634,
9.25746
],
[
0.31077,
8.41648,
6.41521
],
[
9.23619,
5.12293,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8383"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4136306357806978344730821 | 4136306357806978344730821812849086552872094347307631656315993533719255204549567506579619058253413198457382634252540234780850953861813711270720472602086603 | 2025-04-16T16:29:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.592248 | [
[
2.362769,
2.896908,
-0.341092
],
[
-0.933275,
-2.121773,
1.458868
],
[
-1.535141,
-1.027491,
2.324375
],
[
-0.859789,
-3.886139,
-3.253474
],
[
-0.892358,
4.041324,
-5.642603
],
[
3.0053,
-0.858934,
1.29696
],
[
-0... | [] | null | null | null | null | null | null | 6.997683 | 2.779481 | null | CO_7823077493598006616625250 | 7823077493598006616625250854067720653571911836318110739931520109759628977364074152793398381144835952050326301114616557657796684145472877473989485252675378 | 8480735292224255957204396311428168679712587314583671726621115557154282686843932787555394531512259853592335096659740675580353128224205826855866708345488326 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93402,
3.38782,
-0.1581
],
[
0.25496,
7.68122,
0.95638
],
[
3.91586,
4.12687,
2.86624
],
[
4.6643,
5.70192,
0.36518
],
[
0.08503,
-0.35106,
9.74885
],
[
-0.25283,
8.75712,
6.20649
],
[
8.82749,
5.51835,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3601"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4136726081761879799296819 | 4136726081761879799296819028841278683069539331605818601985959513946586215658141049639262015693297658580744504075662130275256494653183353984672826375038395 | 2025-04-16T16:22:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.941595 | [
[
-2.571363,
0.737191,
0.979538
],
[
0.604651,
2.338667,
-0.653058
],
[
0.945381,
-1.194912,
1.206475
],
[
1.86127,
-0.342792,
-1.964761
],
[
1.752514,
2.175716,
-5.351551
],
[
-5.342087,
1.009533,
-0.337877
],
[
2.4... | [] | null | null | null | null | null | null | 8.654707 | 2.662765 | null | CO_8600898620413341962807225 | 8600898620413341962807225791097457348552845809608491266258409650774887932974846274941100703609896445672302929074148541692300340144660194619778257916378363 | 8245984832782915478669117121533504763968274802493207172380301460888028526230734565547727398537664238231365020044526742912124513829931868524790618272880196 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99523,
3.09556,
-0.12527
],
[
0.41351,
7.09013,
1.15156
],
[
3.7309,
3.98372,
3.00838
],
[
4.44343,
5.44806,
0.31268
],
[
-0.21902,
9.05465,
9.33244
],
[
9.66478,
8.51415,
6.11184
],
[
8.52122,
5.32399,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2881"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4133353793420492813774045 | 4133353793420492813774045921853158555229123121908089217619416573661285529265524260513870033221949566315664181346897188475052236568420600844786938549219617 | 2025-04-16T19:06:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.566389 | [
[
1.48354,
-0.347597,
-1.506531
],
[
-2.455152,
-2.313943,
0.567774
],
[
-1.352104,
-1.873553,
2.662581
],
[
0.09067,
2.994701,
2.747914
],
[
-2.287418,
-1.525016,
-2.32217
],
[
-0.927833,
-1.928489,
0.661579
],
[
4.... | [] | null | null | null | null | null | null | 6.39425 | 2.718298 | null | CO_6197276092305966137837015 | 6197276092305966137837015218979851811127087464758441361604982642269194925388690230587678123393655402656147340158909944314985051596579578085916095912127738 | 11254039113475799506972367852367309128163420107670807335714560683403722204862737152730356562427507770570276569852975731857632291552363823643388548956704974 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63548,
3.02124,
-0.33101
],
[
0.5088,
7.24806,
1.39346
],
[
3.77872,
3.80749,
2.72551
],
[
4.39942,
5.05904,
0.0482
],
[
0.26212,
9.62695,
-0.46995
],
[
0.06525,
8.79577,
6.50775
],
[
8.62442,
5.26688,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1626"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4135118826146885477924215 | 4135118826146885477924215567561904123906883741493137811392140419644733329447773855312521792288798300799110653244811066635599766761477075971142945033703434 | 2025-04-16T19:49:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.542068 | [
[
1.166041,
-0.895625,
0.915687
],
[
-0.082741,
0.966847,
1.749185
],
[
0.791569,
-0.464367,
2.543961
],
[
-0.191638,
2.025027,
-0.449353
],
[
-2.920419,
1.249502,
-2.752694
],
[
1.952254,
-0.58722,
1.32044
],
[
0.42... | [] | null | null | null | null | null | null | 5.888546 | 2.521495 | null | CO_1196879467036441412270941 | 11968794670364414122709414766385374514524132971940471938077143822662066221239649812747187604982054465753906040777054910409118358962327906037554359323247651 | 581743564528390827194159531498130671810068750375984899846956087848628165497032851032333458005189458841266466711154665742051077761721837473451303379457107 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2116,
2.86031,
9.29133
],
[
1.19986,
7.53965,
0.14485
],
[
4.35386,
4.12881,
2.70931
],
[
5.43499,
5.55093,
0.3403
],
[
0.41531,
-0.4783,
8.84035
],
[
0.10432,
8.75026,
5.36331
],
[
9.13811,
4.82036,
8.82... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4320"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4124281118169766957299304 | 4124281118169766957299304322817739584821870990440479372714115242601153917957384516230101484791782952056209712467511723010223060563248022181185705790914493 | 2025-04-16T20:12:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.018037 | [
[
1.683306,
-2.374078,
-2.676085
],
[
1.305219,
-0.948359,
1.877957
],
[
0.900842,
0.892649,
5.574973
],
[
2.823178,
-1.339216,
-4.01382
],
[
-0.060109,
2.265668,
1.481718
],
[
0.451163,
-3.142549,
2.239109
],
[
-1.6... | [] | null | null | null | null | null | null | 5.7174 | 2.662609 | null | CO_3294203433908923403025395 | 3294203433908923403025395293280856256084336517870111995489000089701933496879784257885584215930094492804649135150607070439861004621213100627118471069664877 | 4627329309809768417475496278013861096234522008943637024750360142274405258725255256616752530929719635465622446834517694502437483494357379601323014659713165 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41215,
3.30521,
9.18977
],
[
0.95397,
8.23418,
0.50234
],
[
4.27152,
4.14678,
2.40307
],
[
5.244,
5.96626,
0.25404
],
[
0.12228,
-0.11418,
8.9235
],
[
0.32543,
9.31605,
5.62088
],
[
9.06973,
5.63589,
8.81... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6154"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4123652658752775524719168 | 4123652658752775524719168687773192375549181421084521410493027057011157967834355840574624820130072287191845052546360075432059298823120380906695010718959254 | 2025-04-16T16:32:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.204274 | [
[
-1.525095,
4.730994,
-1.687137
],
[
2.136401,
-0.047588,
0.490703
],
[
-0.918045,
-0.629219,
0.650788
],
[
0.283024,
-4.03484,
0.489734
],
[
-3.70246,
1.984916,
-1.807793
],
[
-3.711619,
-0.214124,
2.083385
],
[
-1... | [] | null | null | null | null | null | null | 6.363146 | 2.425974 | null | CO_6751719499466703413535947 | 6751719499466703413535947280607424700624136436010939961594320776123136084675297802627449027693583291288100713454383234463579933710362089076366186655230847 | 12948968812446659300194249017055402161211647829473978074995839668016977742520979977347673479533676059404766138335969529385691044395414024115172977138199464 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15054,
2.76634,
-0.34955
],
[
0.39373,
7.2335,
1.11857
],
[
4.00422,
3.91432,
2.88452
],
[
4.95867,
5.18445,
0.2189
],
[
-0.13965,
9.01811,
9.19892
],
[
0.00885,
8.8866,
6.27369
],
[
8.56574,
5.28688,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1135"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4122965962189869818294348 | 412296596218986981829434803161514352858690457552713438077418990558638513692382499118945540170470576255495616383429656634437403268191231714791791509926096 | 2025-04-16T17:11:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.306117 | [
[
-1.733575,
-2.527112,
-1.715725
],
[
-1.464215,
1.218304,
3.876154
],
[
3.818969,
-2.6725,
0.125734
],
[
-0.421064,
-2.446427,
1.754061
],
[
-2.25559,
1.952245,
-0.860401
],
[
0.638789,
1.241484,
4.135674
],
[
0.00... | [] | null | null | null | null | null | null | 8.406019 | 2.925833 | null | CO_1340563287698096566036768 | 13405632876980965660367680422245225168228355264570219488353142865789510152517726574991891432569747020846944639243703108041523367855608963262589434278178623 | 11639011443774815246892183274437640207024393229606091855398912713228979282613097660832615373764314255516308258418664793751816727890169541086981358789668683 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94317,
2.7384,
9.36634
],
[
0.56994,
7.54622,
1.05066
],
[
4.13293,
3.96948,
2.68187
],
[
5.05552,
5.59448,
0.08017
],
[
0.29026,
8.92518,
8.97629
],
[
0.24221,
8.76166,
5.82595
],
[
9.21295,
5.35532,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1821"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4122154028671120078392374 | 4122154028671120078392374952046985311694135571969740653608455509462521047101351875849790714193225497434200905469085971111886467218921733061802897320795462 | 2025-04-16T17:06:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.611937 | [
[
-0.155923,
3.99171,
-4.306873
],
[
-2.807045,
-0.865855,
-1.206266
],
[
-1.766114,
0.106962,
-1.451417
],
[
0.515588,
2.464729,
4.000883
],
[
-0.079383,
1.024149,
2.050304
],
[
2.114649,
1.942547,
-2.533087
],
[
-3... | [] | null | null | null | null | null | null | 5.874284 | 2.943009 | null | CO_3975129834241486150167429 | 3975129834241486150167429484234828770402296668087457895309709569651900381866370669165035298434282821972857560157527255340964616523232968739343218923464181 | 1127854332995013847639626299611820464495574397384512811915106417966302052740537955537099311625232902433966367939359406369126054893175455400734917738492805 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05447,
2.86203,
9.37354
],
[
1.0132,
7.54759,
0.55869
],
[
4.24982,
4.18295,
2.6999
],
[
5.31763,
5.70418,
0.10275
],
[
-0.15511,
9.10424,
8.21958
],
[
-0.16844,
8.56719,
5.46513
],
[
8.97421,
5.0255,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9315"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4129374659224503665961539 | 4129374659224503665961539655784421014635184636203792140758713748992817224038193652141461350294588117241031807295007745770119174846033888165415564122724167 | 2025-04-16T17:32:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.118697 | [
[
0.129556,
-0.947866,
0.011229
],
[
0.811817,
4.664793,
-3.746375
],
[
-3.440927,
-2.566694,
2.454473
],
[
0.110427,
1.753617,
-3.002388
],
[
1.767755,
-1.034547,
3.675086
],
[
-0.020031,
1.754684,
-3.247066
],
[
0.... | [] | null | null | null | null | null | null | 6.659612 | 3.022339 | null | CO_8283805925230997932392025 | 8283805925230997932392025404269008942788612302003420065968009616461169068126779943469789522349614006104204829726808571420930061899210902627927429384377552 | 6750131772333527804050773196950053891605414750594197233528852732761164696199948426383393503224096141605929829079576796683534659417326284123102073648307374 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22403,
2.77106,
9.0464
],
[
1.24325,
7.3901,
0.39887
],
[
4.68712,
4.00121,
2.71061
],
[
5.44483,
5.3381,
0.17141
],
[
0.21579,
9.16859,
8.31228
],
[
0.20473,
8.68653,
5.45296
],
[
9.13578,
4.84838,
8.966... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1266"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4129194015858924676703547 | 4129194015858924676703547318294134370453634640861168234235233893596875873039452611382455357930530630457044144632328889480534273796990909137736677947672185 | 2025-04-16T17:41:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.667902 | [
[
0.757864,
-0.376636,
3.054003
],
[
-1.89618,
-4.0242,
-1.28261
],
[
3.061442,
0.876021,
-0.188647
],
[
-1.061338,
0.929539,
-2.241145
],
[
2.346848,
-1.108671,
-5.110865
],
[
2.508929,
3.110009,
-0.635844
],
[
1.37... | [] | null | null | null | null | null | null | 7.128754 | 3.067106 | null | CO_5702288120218059687243180 | 570228812021805968724318001657238456357758063794739789342009620536575761233741821879613334337325828599197842747881315783457980939635023863234582439157393 | 6589595007567586071052141696407994041279916179610265899771241754469594606623854638918080848061103920957015592548350072673233007739389476535870045544925175 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21974,
3.26479,
9.05775
],
[
1.09176,
8.04295,
0.45102
],
[
4.48596,
4.22455,
2.63115
],
[
5.7031,
5.99648,
0.32848
],
[
0.31728,
-0.0908,
8.82794
],
[
-0.00523,
8.86518,
5.30257
],
[
9.22596,
5.11154,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2570"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4137237756823911098427024 | 4137237756823911098427024216729733867668073497640378714941729867147174907503735702341761867392672411582655642053353177531664208010793965763852382649757511 | 2025-04-16T15:09:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.710517 | [
[
-5.816263,
-2.734899,
-1.873454
],
[
2.589144,
4.103841,
1.348217
],
[
-2.895475,
-1.02378,
-1.160954
],
[
1.329881,
1.831223,
-4.030175
],
[
3.137631,
-0.04001,
0.332563
],
[
1.233761,
1.281723,
-2.479305
],
[
-2.... | [] | null | null | null | null | null | null | 6.694656 | 3.198275 | null | CO_1284707074184557895354483 | 12847070741845578953544835391654998117088375271751243189063141582987951382417201802597876061577471594865634679933934899426495316843160621351987943702930884 | 3152989520507904676160845461376230915235693644832116627696210288587203200920558860770438289770892879822886403370010457253853610158855287665275063556589426 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83604,
3.2815,
-0.27671
],
[
0.16355,
7.69468,
1.18587
],
[
3.78985,
4.11477,
2.96427
],
[
4.53385,
5.33836,
0.34443
],
[
9.60595,
-0.21099,
9.34949
],
[
0.14397,
8.80478,
6.46868
],
[
8.81397,
5.48923,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2970"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4137452868688294772539168 | 4137452868688294772539168380463367786163433041262907264176841095812957166899547699157836037517959390167397887512887668586297757276920902331046489827307194 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.965418 | [
[
2.108922,
-7.146635,
-0.235825
],
[
-0.074399,
0.23103,
-3.840665
],
[
-0.522434,
-2.822095,
3.742643
],
[
-1.664951,
1.623023,
-2.664553
],
[
-1.389138,
0.823426,
-1.642323
],
[
-6.096087,
-1.171575,
-2.455072
],
[
... | [] | null | null | null | null | null | null | 7.728925 | 3.260232 | null | CO_7067714757834471964608079 | 7067714757834471964608079781073609448461961938692217592725395446883983536747970694332975726393383658096134619045510258892897481317411233987354501216583689 | 4350125905328680139884321213656343731496575523471260857910969646764161800165068364299600210346904792109787500036649985214701518699689104333215743861902793 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04268,
3.02855,
9.37661
],
[
1.08081,
7.57396,
0.63441
],
[
4.21822,
4.23097,
2.62821
],
[
5.32223,
5.68283,
0.2111
],
[
-0.12672,
9.04915,
8.40341
],
[
-0.04487,
8.67032,
5.49438
],
[
8.89702,
4.9398,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9322"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4126261320290212893014947 | 4126261320290212893014947240138018299105339688683762132947903106368911226992006558884583544530210317335583286642291343938701300875255396243792800445644624 | 2025-04-16T17:29:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.288768 | [
[
0.571789,
-1.311231,
-0.59699
],
[
3.279185,
-0.237312,
2.10276
],
[
-1.972717,
-0.744924,
1.220542
],
[
2.475396,
-1.558968,
-2.430353
],
[
-1.670664,
1.483778,
-0.419815
],
[
1.113587,
-0.070318,
2.763712
],
[
-0... | [] | null | null | null | null | null | null | 5.913722 | 2.621065 | null | CO_6112708180726886399249180 | 611270818072688639924918089555321562733350281404258636738051227676824224362879445128088148696586443289560677580270425643426338003957491902795169670383907 | 11276204491009360796020191681927155476401264464812628340403312893802339017959028740198040984929066154927551881888050489626674302439784623077056999249175163 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.6611,
2.25438,
9.46027
],
[
0.95428,
7.13607,
0.69192
],
[
4.37468,
3.68149,
2.8742
],
[
4.91144,
5.22065,
0.31286
],
[
0.08129,
8.90819,
8.67739
],
[
0.07778,
8.49445,
5.84259
],
[
9.11429,
4.86714,
-0.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8448"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4113739296124023970368031 | 4113739296124023970368031689113670716168048089900450861241703789338950137170901490445775933983998732281188419511471156566470296244746239650556999350150364 | 2025-04-16T18:26:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.647953 | [
[
-1.72104,
0.522994,
2.0869
],
[
-0.79425,
0.415917,
1.328936
],
[
1.326896,
1.939648,
-1.70729
],
[
1.856636,
-2.43586,
-1.385598
],
[
2.295418,
-0.705662,
-2.779669
],
[
1.032048,
-3.768536,
0.122127
],
[
-3.74585... | [] | null | null | null | null | null | null | 13.526834 | 2.626997 | null | CO_8405789744701600208918402 | 8405789744701600208918402344313378003633956168322362285285024587622599513615311304795042402237162506958624035282858899297913897028775024089894851946286126 | 6063564540040930255695504595170574450305752951974939617623365521321816967168653419843171712874713438099487345881634367177661752349987218717766243922654855 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95397,
3.13885,
-0.3808
],
[
0.85599,
7.42393,
0.89103
],
[
4.10251,
4.09351,
2.83362
],
[
4.87006,
5.63097,
0.21095
],
[
0.00797,
-0.53338,
9.59782
],
[
-0.12961,
8.97269,
6.02514
],
[
9.06725,
5.20108,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2405"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4118839321332882120548682 | 4118839321332882120548682949149263586811679904467817677585685357940726373866454262267488155326869268465505874180639817033828694656357036946222295097412366 | 2025-04-16T16:41:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.597268 | [
[
1.211341,
2.633686,
-0.116285
],
[
0.463764,
-1.230954,
-5.723921
],
[
-1.583988,
0.458935,
1.894202
],
[
1.867421,
1.010465,
1.062754
],
[
1.765786,
3.669683,
-2.770849
],
[
2.936235,
1.949527,
-4.847545
],
[
-2.1... | [] | null | null | null | null | null | null | 6.730599 | 3.025217 | null | CO_3099606481458530979969185 | 309960648145853097996918578793504474376941721667572445107430189836696376953403239615558627074368772544119411508334242943631162702038393384632180862495381 | 8911249629589366209378246382729264213972611066056233709574214973696291919187102743182796142020633004574280543492100130332639399353234628748500357344401049 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94071,
2.96415,
9.34284
],
[
0.8025,
7.49762,
1.01822
],
[
4.39736,
3.78054,
2.62127
],
[
5.04315,
5.60815,
0.24233
],
[
0.21381,
9.14695,
8.81325
],
[
0.11422,
8.92264,
6.00039
],
[
8.90951,
5.05525,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1851"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4119838218604596952022598 | 4119838218604596952022598081742451252002674031067801486006425463586452436330462753061862617610936672466889328315207385307708411002777831098381544999315481 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.930595 | [
[
-2.120772,
4.420229,
2.3122
],
[
-1.878517,
-2.095247,
-6.136008
],
[
-3.123912,
4.101505,
2.234456
],
[
1.072967,
-1.364313,
-4.097263
],
[
-1.506974,
-0.738028,
1.270523
],
[
2.766279,
2.856966,
1.173844
],
[
-3.... | [] | null | null | null | null | null | null | 9.006674 | 3.008609 | null | CO_2450268655009213706518241 | 2450268655009213706518241369370583868932169966381423337462859164004442325895643642478415420633012297063909797809725736508857579099742541497196667020557126 | 13117638027792242727000261059733806157148475109075370338386037268521676060193467526730149398543231875429440309406948029690674343417501800757175671220459320 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.33431,
2.89725,
9.42484
],
[
0.07628,
7.46109,
1.29687
],
[
3.88786,
3.99356,
2.86531
],
[
4.48096,
5.76394,
0.33546
],
[
-0.30834,
-0.47111,
9.5174
],
[
-0.14535,
8.8242,
6.04945
],
[
8.79658,
5.56039,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_505"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4119362104182633795984754 | 4119362104182633795984754424945367064452135194895886275559394865788652252947768841390167384958672785860700462565297773933664406588537630820957576418395164 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.929426 | [
[
2.069613,
1.008003,
0.483152
],
[
-2.34509,
0.147987,
-0.611289
],
[
-0.438897,
1.77616,
-0.571588
],
[
-2.040689,
-0.409185,
1.341695
],
[
2.961146,
-2.567103,
4.477891
],
[
-3.231454,
-1.94807,
-1.496818
],
[
-3.... | [] | null | null | null | null | null | null | 5.950623 | 2.814983 | null | CO_3590486287572105155626396 | 3590486287572105155626396357019864532932092859691025499810612778315598435197212214163509784077334626093610783426985520217272870350809040756686225877801994 | 6763940182029557241886988860766493683096154503890370015584488628673187023060424607330926681395184818274556901285550802925964515161592250296049498197709685 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85476,
2.98077,
9.349
],
[
0.96177,
7.81645,
0.71895
],
[
4.25662,
4.19471,
2.68905
],
[
5.07905,
5.74116,
-0.02813
],
[
0.19637,
-0.1821,
9.07464
],
[
0.22395,
8.87724,
5.82992
],
[
8.74068,
5.14337,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8766"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4145120237068092658056750 | 414512023706809265805675054859152056275014796017646544991986003507554598274887783926514335272289823469484726921589358505184381901266552517448400652878950 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.005151 | [
[
-0.375518,
1.673135,
-0.729707
],
[
0.859307,
0.702371,
1.566176
],
[
2.176861,
3.010891,
1.816041
],
[
-1.831051,
1.482012,
-1.794089
],
[
-1.236775,
-0.723875,
-1.208794
],
[
1.615794,
0.154276,
-0.01069
],
[
-0.... | [] | null | null | null | null | null | null | 7.229664 | 3.232797 | null | CO_4402363909662084324967505 | 4402363909662084324967505689650197622942887784573067154928708997345706617249846489936099737322168111276710658873513177128569438866948879345290842812302571 | 10333565314956331157606593185164142249764973480169582476177061363916048064841143677478227001514195860122181932569607884700970626596705775164853573445890562 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15174,
2.70626,
9.01584
],
[
1.1181,
7.6157,
0.06389
],
[
4.26225,
3.95738,
2.6293
],
[
5.3277,
5.36145,
0.21862
],
[
0.59644,
9.22814,
8.0178
],
[
0.24758,
8.90794,
5.31906
],
[
9.0416,
4.85384,
8.65511
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3755"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4146445582939495101973687 | 4146445582939495101973687972297751406098365493270203717170572833790820052858425667075397815546013201460863837239576647155468328570855115391667222770998345 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.390028 | [
[
-0.674269,
5.643996,
1.825153
],
[
-0.62911,
6.128199,
4.563993
],
[
-5.164163,
-1.582084,
-4.628651
],
[
0.691929,
-4.134334,
-1.10456
],
[
1.188052,
-1.287252,
0.356562
],
[
0.614209,
-1.732542,
0.738188
],
[
1.8... | [] | null | null | null | null | null | null | 7.666853 | 2.856071 | null | CO_3040119182306442695921525 | 3040119182306442695921525509847789518458172738488113178130129043265954319986537489624595264084945865852907859078562022950798293328913067101570184338664897 | 1319093762852829540040610324257962147715276990883948996248058723661939248308628529754752882023135478259050606917512001629921085040203958423617768834382599 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08907,
3.24281,
9.36468
],
[
0.47908,
7.8834,
0.48101
],
[
4.50016,
4.24715,
2.76836
],
[
5.15355,
6.06304,
0.27431
],
[
-0.1072,
0.03344,
9.20074
],
[
-0.13932,
9.10838,
5.70876
],
[
8.74405,
5.34857,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4524"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4147261615328526649639520 | 4147261615328526649639520941100350118875969104581444004350655156607654884268673639719672461627614842480807373095611143738994638207218252678066770258675309 | 2025-04-16T18:12:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.268178 | [
[
-6.507233,
-3.308703,
-1.659174
],
[
-0.029201,
5.529653,
3.160004
],
[
-0.208262,
1.760106,
2.465556
],
[
0.23674,
2.759577,
-0.102357
],
[
3.519417,
-2.894828,
1.128627
],
[
-2.231125,
1.833854,
-1.826503
],
[
1.... | [] | null | null | null | null | null | null | 7.486284 | 3.000233 | null | CO_2778031117928454727383095 | 277803111792845472738309539871400330262980163452169158162307931063086515272622279070630210846579597825155968913269613796985067356000830044507270367570485 | 5615767962679990322207767585902931687811103252986786121851215988105967729671533517397661663178514243278255218661374469244259142823496050513109762696210488 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65005,
3.47492,
-0.41761
],
[
0.34182,
7.45056,
0.72567
],
[
3.73908,
4.09954,
2.83891
],
[
4.50545,
5.71942,
0.26823
],
[
9.28044,
-0.3094,
8.86334
],
[
-0.29942,
8.57877,
5.99184
],
[
8.16405,
5.07267,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7069"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4150331626130019772401266 | 4150331626130019772401266751667261586138681323297431270795970740335702491761098110068345430637491384181997076460295858766675374575932075857427652830309223 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.686564 | [
[
0.08089,
-1.752335,
-0.1995
],
[
2.717157,
-0.152202,
-0.031751
],
[
1.933003,
-0.729667,
-1.232568
],
[
-1.756986,
-2.878162,
2.607457
],
[
-2.53734,
0.246413,
-1.009787
],
[
-0.768793,
0.723543,
-1.181663
],
[
2.... | [] | null | null | null | null | null | null | 7.303536 | 2.877358 | null | CO_4436532087918925646634715 | 4436532087918925646634715533773259494928347330634384389276125565508832316680756260470065776713379827347546487308647711075554959333310152781898466978266353 | 921083661107643374136706283058714023193202632468961434538460241740379384036354547645741991496640015482458844862960180650300685279758556619245648063368378 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96324,
3.06359,
-0.14671
],
[
0.07864,
7.13325,
1.33423
],
[
3.93602,
3.6466,
3.07028
],
[
4.74316,
5.37073,
0.52138
],
[
-0.21705,
8.81927,
9.12428
],
[
9.51349,
8.61461,
5.85765
],
[
8.88792,
4.82277,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5929"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4152905261818585382998951 | 4152905261818585382998951002142761726636882397209021638352214581142535586265084439835726679115256764426251669878086375961153070293688743935297323084934752 | 2025-04-16T16:30:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.365886 | [
[
0.003729,
0.235195,
0.12609
],
[
-2.92377,
1.457335,
-2.463368
],
[
-3.003654,
-0.423962,
-3.72816
],
[
4.001946,
1.418298,
-2.888611
],
[
1.513766,
0.91416,
-0.311127
],
[
0.75026,
-0.05663,
0.246611
],
[
-4.58549... | [] | null | null | null | null | null | null | 5.479328 | 2.953743 | null | CO_8826716171692527068617493 | 8826716171692527068617493352607024095901839553482778868380790700926102580719525318356610779307275587047160621853509680312645171608304725709129335718463706 | 12993621517952840093234969551273895263365339460404574950001562937810902075082074795655608694069943442086187797907371741715414043500386344909078022282046309 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9335,
2.92984,
-0.24104
],
[
0.3366,
7.00915,
1.42151
],
[
4.01451,
3.6286,
3.09281
],
[
4.63336,
5.18004,
0.51193
],
[
-0.33957,
8.7265,
9.21245
],
[
9.6196,
8.51232,
5.92755
],
[
8.94259,
4.87608,
-0.37... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5918"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4152072358517713050940796 | 4152072358517713050940796177548165325668433167572228460899364153772772224253720438613237125902676744545618207335209903318304132376770938478606623947066015 | 2025-04-16T18:31:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.050061 | [
[
-1.214222,
1.297525,
-3.694745
],
[
1.347133,
-3.686238,
4.320679
],
[
-4.898317,
1.619842,
3.600737
],
[
2.472235,
-1.892452,
-4.942754
],
[
1.655243,
0.458431,
0.635398
],
[
0.413538,
-3.118276,
0.960619
],
[
-0.... | [] | null | null | null | null | null | null | 6.291479 | 2.850382 | null | CO_1772894734748554033718351 | 177289473474855403371835199203290396206141440656639558618604788323915258239710679482488253651000650725721630147192397778429733069080100660252969707144644 | 9216752916832643912234439095620972557481831789919243863659500105527448628561634444426179748864536570325807691517947948022462536293123456809525657831308006 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21866,
3.55407,
-0.22266
],
[
0.90442,
7.4743,
0.86555
],
[
4.17508,
4.07551,
2.85628
],
[
4.94276,
5.70026,
0.622
],
[
-0.31226,
9.0805,
8.95582
],
[
0.15586,
8.66372,
6.25033
],
[
8.7512,
5.26496,
9.070... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3647"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4170131211161735343686204 | 4170131211161735343686204029688490402619486012917834362874583313940110657741268746309274261621842811786796827548633359516203113012855833888247186258919998 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.778971 | [
[
3.786265,
-1.834207,
1.189123
],
[
4.49757,
3.089985,
3.686949
],
[
-3.02698,
-1.216126,
-8.079423
],
[
-1.347487,
-0.495535,
1.610367
],
[
1.435223,
0.461284,
3.389851
],
[
0.079349,
-2.856539,
2.84575
],
[
0.2880... | [] | null | null | null | null | null | null | 9.795424 | 3.518856 | null | CO_1136190214859753719300349 | 11361902148597537193003493970242839826214027621719583080751648594037580319888899360208238741981145423585067892760465519709020069526384121429031916475547409 | 12751946900803262239391169996026239352258824428103597842359704243615437219557676471640029691567718038178540192260030056125107511143337156703178832383577739 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89191,
3.05213,
9.29646
],
[
1.32653,
7.40061,
0.10477
],
[
4.51872,
4.53836,
2.7211
],
[
5.35777,
5.88234,
-0.16532
],
[
0.6868,
-0.48208,
8.66822
],
[
0.29784,
8.68642,
5.31402
],
[
8.84677,
5.1574,
8.6... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6240"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4171118361861427721615789 | 4171118361861427721615789482856431838850169976645651896739519837277168001249691741355309814949871604998535591984862764316350103933519105217380711587818631 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.831436 | [
[
-2.311086,
-1.013109,
0.59137
],
[
-1.682617,
-5.11501,
2.332349
],
[
-0.817808,
2.121478,
-0.972358
],
[
3.054746,
-0.215587,
2.628958
],
[
0.141116,
-2.413978,
1.674424
],
[
0.043757,
-0.179078,
-0.891004
],
[
-4... | [] | null | null | null | null | null | null | 9.523474 | 2.999532 | null | CO_7710807018808510343544999 | 7710807018808510343544999035430102383335089380999969347310585663337509919061938584536759275457992288384964754472939647470857666858325236953903552790857195 | 1991622029079198410331505509136700764337549107255406202793543497375905148022925792488387997845082543197170138098835139238824192105831167778178635549768197 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86629,
3.38159,
-0.19339
],
[
0.51824,
7.28318,
1.10691
],
[
3.71461,
3.74356,
2.97168
],
[
4.5105,
5.37276,
0.29552
],
[
-0.05257,
9.03102,
9.28163
],
[
-0.20035,
8.57363,
6.34365
],
[
8.81615,
5.54987,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2855"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4172545583099152157625649 | 4172545583099152157625649105529679562248839078206679020651140235413442597031722026314856246838074626656732471485737086935014815227875787102755364271028975 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.126476 | [
[
-0.322622,
2.523448,
-1.648335
],
[
3.467698,
1.012017,
1.626911
],
[
1.103953,
-2.115176,
-0.57298
],
[
-1.39248,
1.309709,
0.075987
],
[
-0.475789,
0.549626,
-1.51896
],
[
0.948125,
1.005944,
1.393378
],
[
-2.370... | [] | null | null | null | null | null | null | 6.453391 | 2.601153 | null | CO_4767476275550518834699204 | 4767476275550518834699204767506218343335343601789886159390822723572008184208219741945083779936750876227961580036929530520736428752170767755077303976637763 | 2063850404845308584642155347843354230896458468590126795423154021233353063411445888038530793100568054808473998350365688646687536554809020527188357338306521 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4198,
2.69336,
-0.13324
],
[
0.8265,
7.10533,
0.48467
],
[
4.2912,
3.81311,
2.86536
],
[
5.21001,
5.05672,
0.14302
],
[
-0.12705,
9.09559,
8.94101
],
[
-0.01447,
8.51835,
5.89104
],
[
8.70856,
4.48704,
9.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7835"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4174901523193543276356133 | 4174901523193543276356133864235539144211293596500807039530617944555491420481721165016610485238858264358282550321462993550106035775399242367379623835650351 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.058984 | [
[
-0.654358,
0.527195,
4.566358
],
[
2.439934,
3.570326,
-3.176898
],
[
0.349914,
0.16697,
1.044678
],
[
1.858891,
1.534488,
-5.272186
],
[
0.721827,
-0.309969,
3.201726
],
[
0.007477,
2.681296,
0.698925
],
[
-3.7034... | [] | null | null | null | null | null | null | 7.825163 | 3.149457 | null | CO_5681886629814611027974520 | 5681886629814611027974520240722825844698338422279884200215643160809545120735649724155988296984008445795447719364173149850781927169145886062334807329827287 | 9098700683347987783429863819482898166247305897768500026402915734659425510269461560785508547664802312760201146771945198642591655031194736909650491420714401 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.80043,
2.91326,
9.24499
],
[
1.04987,
7.4734,
0.54015
],
[
4.50997,
3.9772,
2.72173
],
[
5.10782,
5.5036,
0.28958
],
[
0.6385,
-0.46639,
8.60842
],
[
0.05798,
8.67515,
5.438
],
[
8.92236,
4.97151,
9.19511... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4897"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4181118666615306017427628 | 4181118666615306017427628560485964131921348008476163776047348476104892404402271276661166090496884903796690222149634370006992924408569473363472031365351085 | 2025-04-16T17:59:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.782447 | [
[
-2.196929,
-1.893196,
2.531405
],
[
-0.423437,
1.586016,
0.232868
],
[
2.777176,
1.918308,
3.049385
],
[
2.824587,
0.495342,
-0.790375
],
[
1.365859,
-0.129707,
-1.506404
],
[
1.096265,
1.930936,
-1.297076
],
[
-5.... | [] | null | null | null | null | null | null | 7.293927 | 3.171453 | null | CO_8708599952140410022229698 | 8708599952140410022229698686218669495684320730833973840210481531112779839388936148148670742666124267867452407095968588866595974707846911466168247871860416 | 1352348718025955728426351075843983558931534912375774041480797004923805379002722252088831694711949104533253625722635926706467226422487310539797930842921539 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34066,
3.07289,
8.87393
],
[
1.23084,
7.74192,
0.20146
],
[
4.4787,
4.03066,
2.24955
],
[
5.49054,
5.62605,
-0.10787
],
[
0.80244,
-0.32554,
8.52241
],
[
0.024,
8.8462,
5.4586
],
[
9.28234,
5.2107,
8.1370... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1324"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4167861575523140355107373 | 4167861575523140355107373533996697518878131539487614853243002484865007686891029734054655994280199322822724037716194401022079461721203899634998226250737631 | 2025-04-16T17:32:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.359555 | [
[
2.50882,
-1.00456,
0.868656
],
[
-0.056663,
0.841783,
-3.861505
],
[
0.739266,
2.00887,
3.050273
],
[
-4.236729,
0.665024,
0.408104
],
[
-1.337617,
5.185696,
-2.545034
],
[
-3.696083,
-0.648712,
-0.967876
],
[
-0.8... | [] | null | null | null | null | null | null | 5.929406 | 2.667074 | null | CO_7176253213818564447460633 | 7176253213818564447460633538955787362308254050843385246278235475114490881401466299597244379357416962914755567536997661230393857495304077468978225477156694 | 11881953728212018885239345399786498819111140888447409942377681966906624849049210694224536548535513427103231089368412943267901936219584933397979337098727730 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81769,
2.70683,
8.92831
],
[
0.96663,
7.66757,
0.43341
],
[
4.31714,
4.03326,
2.56724
],
[
5.25949,
5.5188,
-0.06305
],
[
0.12251,
-0.47332,
8.71026
],
[
-0.14969,
8.76821,
5.48108
],
[
9.00716,
4.84033,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9930"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4167014451081771983645510 | 4167014451081771983645510584323265145679080457406811020668349304374230845723335650716532389286340597636719142139955804578778080060352517170294408907993241 | 2025-04-16T18:58:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.031478 | [
[
1.220622,
-1.896223,
-0.408914
],
[
-0.103263,
0.069419,
3.239277
],
[
5.834652,
-0.846599,
0.290893
],
[
-1.297009,
-1.412065,
-0.937887
],
[
-3.064738,
0.402914,
-0.193482
],
[
0.633406,
0.70269,
4.211032
],
[
1.... | [] | null | null | null | null | null | null | 6.913355 | 2.739201 | null | CO_3973456100085375460534999 | 3973456100085375460534999957663210576112460226163259175098897123620413076259883233142480924715020640576779116164954188750916399668277470471712399752977587 | 5410809797177849140142052795072707684161398398952238300646596116808757801962783042805962086158045264412611129040607568662217186254372280904460077877263165 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13946,
3.37409,
9.24565
],
[
1.17246,
7.81702,
-0.03162
],
[
4.52086,
4.26122,
2.6663
],
[
5.39126,
5.99372,
0.21358
],
[
0.88761,
-0.2866,
8.30407
],
[
0.22907,
8.85439,
5.09143
],
[
8.69595,
5.68251,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_66"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4168453324814218546856177 | 416845332481421854685617742699703175046195399459567301235881159456084637595931985018477443865360038179699565847787065821634197426156651410494455344593894 | 2025-04-16T18:26:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.025139 | [
[
1.219717,
-0.99235,
0.721258
],
[
1.055707,
0.223813,
-0.256971
],
[
-0.428578,
-0.916994,
-1.447454
],
[
2.451137,
1.116698,
-0.587059
],
[
-0.715675,
-2.956068,
-2.838986
],
[
2.010036,
2.242009,
0.528163
],
[
0.... | [] | null | null | null | null | null | null | 7.681537 | 2.975729 | null | CO_1125298332991577760218003 | 11252983329915777602180036711376833398066521867479986804551668426981723913402025766871773958098893351912302244082232661366500698415086185259909615539075222 | 10765471459852886046142699163664464089206264344486521703043452726790201617613370848720320467938564870456771005286605277080752326994877863360212009523485104 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94464,
3.40813,
8.83579
],
[
0.47751,
7.99064,
0.37609
],
[
4.37024,
4.27375,
2.54033
],
[
5.09485,
6.17455,
0.02342
],
[
0.03065,
-0.08533,
8.8138
],
[
-0.15939,
9.11454,
5.29887
],
[
8.78555,
5.36001,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5649"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4168862914292722731381566 | 4168862914292722731381566584177929586681546528442501058443869577571840811937481255808021748866138484439946251536639806876042582461211620824248770715536291 | 2025-04-16T18:57:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.516509 | [
[
-1.43981,
-0.496376,
-1.343067
],
[
2.877765,
3.015954,
2.150444
],
[
4.733558,
0.651505,
-1.191074
],
[
-0.746821,
0.899701,
2.014252
],
[
3.294974,
-4.035104,
0.446031
],
[
1.333688,
-2.243451,
0.320047
],
[
1.93... | [] | null | null | null | null | null | null | 6.022252 | 2.860977 | null | CO_1223362398577261092573922 | 12233623985772610925739221924818369476528995040071679697846916114143880487111348046364805012688059145199660103551974283825712706950702361618777101858187842 | 10375201208306863634984745651416555327186947840908425634892219002174938834077085792165544374682933398127084643113654349741169788796874610756457289426223182 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94068,
2.87584,
-0.2616
],
[
0.26956,
7.17509,
0.86161
],
[
3.84358,
3.72989,
2.75398
],
[
4.71093,
4.99783,
0.11983
],
[
9.5092,
-0.57409,
8.97035
],
[
-0.3001,
8.5402,
5.96141
],
[
8.3615,
4.46121,
9.25... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9583"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4166594317104934505789971 | 4166594317104934505789971311955938964647793855152752416579325823524538367964023805352740097704819680587829341978771698614964839605387999129171649547457478 | 2025-04-16T16:31:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.812146 | [
[
3.578822,
-1.152207,
1.406683
],
[
3.883539,
5.176547,
0.144589
],
[
-0.056449,
-0.599192,
-5.466681
],
[
-2.114708,
-0.224995,
1.418052
],
[
1.687394,
-1.855696,
3.610827
],
[
-0.031464,
-1.099459,
0.62859
],
[
-0... | [] | null | null | null | null | null | null | 8.270874 | 3.164287 | null | CO_5925101976434428086392046 | 5925101976434428086392046202007797399995879999511687206269161901081497623470614065816860855908235360407439793192241760635190479074165213615991616932417171 | 6458515494846385270152112735911729112920477096748045505585747217717851328010617823039980079119100121192996214599255203056345716652386323060215691831984249 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91598,
3.02679,
9.30987
],
[
1.32058,
7.3793,
0.13385
],
[
4.50985,
4.53753,
2.6685
],
[
5.38768,
5.85816,
-0.18185
],
[
0.65489,
-0.44122,
8.64815
],
[
0.28438,
8.64977,
5.37257
],
[
8.83696,
5.17523,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6242"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4158275875219951593553510 | 4158275875219951593553510486793686152674293997511357628296907361021682797311170226285330036855010572055432050251057339764882877100088580334960984528233385 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.706835 | [
[
-0.564981,
-1.802091,
-1.588381
],
[
-4.066437,
-0.794537,
-0.957265
],
[
6.138575,
0.039952,
-1.375901
],
[
-0.199538,
-1.279149,
-4.060666
],
[
-2.502188,
1.606048,
-2.701305
],
[
-2.019035,
-3.39284,
4.271364
],
[
... | [] | null | null | null | null | null | null | 6.417537 | 2.923729 | null | CO_7738136059489716978808286 | 7738136059489716978808286723234032588085918544607887087688110824884308119600303275362018412812776535985905926497137872294559776146702203828178587680566048 | 13239889716474683366862724601514604948755448308315184731187996463441767996557818012421806323339428425226704007551746175328847085749520298279317888008273255 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16273,
3.07017,
9.41008
],
[
1.3088,
7.99854,
0.09237
],
[
4.45464,
4.44508,
2.86432
],
[
5.33065,
5.68479,
0.1448
],
[
0.26816,
-0.08254,
8.62379
],
[
0.13667,
8.92534,
5.09122
],
[
8.98341,
5.26546,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1926"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4158343796976962469847109 | 4158343796976962469847109743369762363014709705231008307593470043751896680558773100584015888007560485618045182123335377270135839937767530789196220520669431 | 2025-04-16T18:46:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.719143 | [
[
6.547342,
2.972283,
-2.729587
],
[
0.573984,
-0.586261,
-1.183035
],
[
0.742638,
3.177555,
2.400713
],
[
-2.130252,
-3.917866,
1.255125
],
[
2.434671,
0.128329,
1.311572
],
[
1.70881,
-2.867247,
-1.055891
],
[
1.89... | [] | null | null | null | null | null | null | 7.865786 | 3.000629 | null | CO_9403215858686317109957082 | 9403215858686317109957082439765759272844092176765695644554690511270107230938105926935733368448650267789634891863951032953119431591932347825192104091072732 | 1742632824107755080320369870175253717265482091688013390293825956389312448197633706745655611295154048538317479684590346273311886888476022192537832435020902 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87189,
2.59385,
9.05877
],
[
1.07452,
7.29538,
0.19418
],
[
4.16999,
3.79476,
2.47547
],
[
5.25741,
5.43501,
-0.23008
],
[
0.26253,
9.22362,
8.32118
],
[
0.35714,
8.72075,
5.38467
],
[
8.96682,
4.67531,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7440"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4159498321346907473949142 | 4159498321346907473949142916059504762666178424894160676886528105348132537067964327328681284785338260429540258673282439181894144138448450277830332777660531 | 2025-04-16T18:16:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.926199 | [
[
-0.080498,
1.018703,
-0.023645
],
[
-1.040638,
-1.340098,
-0.647931
],
[
-2.002015,
-0.299533,
0.468525
],
[
0.488334,
2.023285,
-2.218582
],
[
-1.60449,
2.569912,
3.7109
],
[
-1.109775,
2.747256,
-2.516217
],
[
2.... | [] | null | null | null | null | null | null | 6.983331 | 2.665563 | null | CO_1167868345927009782633782 | 11678683459270097826337823427407552941656702485618729623895406068729264147893785936602665854507722259282215037063082695537814693139752958555232164734373806 | 6038903107076584460147583419130627326498254396822027143904722696680840369659900575814343018207060495978587584029385773751873687599722501362189341445804108 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15187,
2.96124,
-0.31522
],
[
0.34009,
7.44198,
1.27579
],
[
4.01783,
3.88779,
2.74462
],
[
4.85817,
5.14538,
0.34659
],
[
-0.01603,
9.13824,
8.95938
],
[
-0.01134,
8.5431,
6.2989
],
[
8.96348,
5.22935,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2371"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4159257269990336237573593 | 4159257269990336237573593519916165382788839563261048804533534057168389253755743950638554816639478758315658905730064152329626732845681655788390394084696455 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.153402 | [
[
0.668256,
3.019648,
-2.081956
],
[
0.839982,
0.721193,
1.088438
],
[
-0.000732,
2.244241,
0.866844
],
[
6.274098,
0.120782,
8.002489
],
[
-6.490042,
0.192492,
2.122979
],
[
1.134354,
-1.82957,
1.36037
],
[
-1.35196... | [] | null | null | null | null | null | null | 10.1695 | 3.502448 | null | CO_2355447527480946705743495 | 2355447527480946705743495262286019725421182764531439959474562031864505721017878944318681185682966949333377614885657545299208522689596835339656945437071823 | 3619335124293621274788698171256502191848445039564375328150686459468114576299047262073965966846720276347618478207173051611281025035442771324673267731611923 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.67581,
3.99948,
-0.1996
],
[
1.1935,
7.87074,
0.54871
],
[
4.52062,
4.58585,
2.55077
],
[
5.45191,
6.29866,
0.15323
],
[
0.62993,
-0.13165,
8.83569
],
[
0.04364,
9.24683,
5.57224
],
[
9.18916,
5.32298,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9783"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4161726708252904044783177 | 4161726708252904044783177399940236592965635292638793146820269200588454543270903334223541143639450127572845658987050585218936665453355717314324052980068754 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.987878 | [
[
-1.232294,
1.577979,
0.677021
],
[
-4.144546,
-0.509725,
-0.350093
],
[
-1.798946,
-0.842663,
5.639909
],
[
-1.685451,
-1.000566,
-4.401679
],
[
0.739187,
1.372495,
1.211398
],
[
-1.54225,
1.161596,
-1.482356
],
[
... | [] | null | null | null | null | null | null | 5.979537 | 2.77574 | null | CO_3752707920028216267332810 | 3752707920028216267332810400691465419503333678868079096087106550470194256110049403713792030713978226715776219444648480750599496347404929493730264428221616 | 7420286288462831207423619998614715846084495632623721372535118544626334629426507949964799333272619591665154762121398099542000526391782705204346535208979975 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07186,
3.46787,
-0.2794
],
[
0.37769,
7.38402,
0.91162
],
[
4.03017,
4.17095,
2.63006
],
[
4.94952,
5.72214,
0.34948
],
[
-0.36681,
-0.427,
9.62689
],
[
0.0777,
8.93148,
6.22252
],
[
8.30606,
4.85441,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6628"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4156270635569511601433431 | 4156270635569511601433431168007236906774106739382381471187554474189528897568947942520414411585500441233165592972075988356255611388325244251708752243756967 | 2025-04-16T18:46:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.630219 | [
[
-1.229461,
6.296244,
-7.514528
],
[
-3.013045,
0.502318,
-2.766522
],
[
0.681291,
-1.575922,
-1.928601
],
[
0.344103,
-1.442652,
-1.440272
],
[
0.024291,
-3.047227,
2.387238
],
[
-1.869584,
1.54546,
1.81226
],
[
-2... | [] | null | null | null | null | null | null | 9.880405 | 2.735594 | null | CO_1861578737295085788654641 | 1861578737295085788654641999485112985879912196404300344864647313131199256300578869920994392105898034065194934157876709288255675284593035882067194438835028 | 6114257696958201089418238996460562493788870104244317711194382061428085219154211597637896272848785085282807222499237034573085729443578542703980411755764717 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93844,
2.95762,
9.26897
],
[
0.66707,
7.86245,
0.35583
],
[
4.36656,
4.21258,
2.50706
],
[
5.09742,
5.52924,
-0.09303
],
[
-0.04945,
0.10769,
8.89317
],
[
0.05619,
9.1377,
5.45699
],
[
8.55984,
5.31191,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9176"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4156687537253796404303033 | 41566875372537964043030333977716869970332893140906411085979276999913685102426821740106678111319657185728690530428121683843168503025873970989486234219975 | 2025-04-16T16:01:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -453.19347 | [
[
1.568619,
2.71217,
-2.633067
],
[
-1.060828,
-0.442735,
-1.269341
],
[
-1.363518,
-0.096774,
-1.43916
],
[
-0.256263,
-0.084361,
1.649861
],
[
1.299794,
2.53095,
5.37026
],
[
1.262498,
-2.80321,
-1.6608
],
[
4.2735... | [] | null | null | null | null | null | null | 7.079738 | 3.248832 | null | CO_1338301998527001225051577 | 13383019985270012250515778443150758044508900506798392246349145372131844563086511241516947663185389702521996648200736579840722461958801221668630024183333804 | 8708988510824666090389539276598327574452255395455074206027909468901752661430189697280655512768380289714122884244560951323206136859797030704745388639559293 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.42648,
2.73384,
9.01961
],
[
1.45983,
7.65657,
0.22401
],
[
4.87323,
4.00162,
2.42025
],
[
5.86779,
5.61077,
0.00345
],
[
0.24172,
9.19581,
8.07129
],
[
0.73762,
9.02131,
5.22381
],
[
9.38301,
4.97358,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_740"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4160360683407053905137480 | 4160360683407053905137480397522739524584028397149583515363675937939901381272814399105602811158238979150083750216965031116186435383342662461757717771323383 | 2025-04-16T15:44:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.70658 | [
[
1.182435,
1.993326,
-3.630532
],
[
-1.402024,
3.638488,
0.280191
],
[
-1.460424,
-0.342497,
0.034685
],
[
0.501265,
-1.676083,
1.145424
],
[
-3.74273,
-1.967678,
-0.499978
],
[
-2.506217,
0.942574,
2.439168
],
[
0.... | [] | null | null | null | null | null | null | 5.29833 | 2.535307 | null | CO_1008954472226724809585002 | 10089544722267248095850021062668144410796140363440045962163848788814365888624876199193144612436767522196093961612703961135447868829836729466926039814966862 | 6927845220935441006124277816075620115133516533363990453868327521750982733081533259639457795244201796080837357877167511777876782124519796627660698044286097 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95236,
3.46308,
-0.27591
],
[
0.2302,
7.49497,
0.94376
],
[
3.9422,
4.04546,
2.83552
],
[
4.72639,
5.81014,
0.45753
],
[
-0.28143,
-0.36614,
9.45714
],
[
-0.12017,
8.8978,
6.13754
],
[
8.6665,
5.53577,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4033"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4191814539305636060615294 | 4191814539305636060615294674910346112474000222847566150453215936292137330674497290949151598826934507588253331842564678069973693520121722201598680723464872 | 2025-04-16T16:24:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.783125 | [
[
4.285166,
-0.511075,
-1.828782
],
[
-3.421226,
0.881778,
0.586155
],
[
-3.215227,
-2.467074,
1.131697
],
[
-2.445292,
0.899265,
-2.028837
],
[
-0.818356,
-0.34346,
1.271284
],
[
-4.693953,
1.067848,
-2.506814
],
[
... | [] | null | null | null | null | null | null | 7.349673 | 2.83259 | null | CO_6894889514945165188798067 | 6894889514945165188798067470848476928803203516947430048007508487856037181751142167893669909261552417866733246938060575454957815064824424017718536449462254 | 8335166825680762659279482512273202392711160668976877021350498169973543369327290156034462597600058253252529034025108093459632652928962283093552360967383246 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15866,
2.64862,
9.22646
],
[
1.45784,
7.3127,
0.15667
],
[
4.66789,
4.05443,
2.56278
],
[
5.51619,
5.33159,
0.09473
],
[
0.59673,
9.27715,
8.17863
],
[
0.71379,
8.91891,
5.3103
],
[
9.07663,
4.80956,
8.86... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6794"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4191488766554483203362387 | 4191488766554483203362387688263805702115235713828805954714748259142626321068113132466613020419925418625816361732577492298309566381870357619400320662269448 | 2025-04-16T15:23:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.508253 | [
[
-4.30135,
-1.897957,
-0.213226
],
[
0.696164,
-6.09662,
0.14145
],
[
-3.507059,
0.56347,
1.256459
],
[
2.084009,
-0.519636,
-1.465675
],
[
2.867002,
-0.878348,
1.022844
],
[
0.164603,
0.99519,
2.757629
],
[
1.69904... | [] | null | null | null | null | null | null | 8.251852 | 2.900299 | null | CO_1070192311357454825665419 | 10701923113574548256654198436259300319048096892308558470482716509705196290494011599119542125656994229879496004916359361139429006239118331671880695192688501 | 11118459396114102166818159263087046363672583554346943073994759979775989824147425224718929427900402562920156503288092581081394214935422903710484124613132764 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06361,
3.61349,
-0.13201
],
[
0.717,
7.55404,
0.9508
],
[
4.03404,
4.21133,
2.97106
],
[
4.69938,
5.78517,
0.55219
],
[
-0.2989,
-0.37718,
9.59842
],
[
0.08061,
8.47209,
6.00524
],
[
8.5658,
5.10767,
9.07... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3626"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4200689191464343354658917 | 4200689191464343354658917713750252086094157723213092885239548596721334814536327399315022338294243007156183987670627937043624359843194930384651658633886515 | 2025-04-16T15:45:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.589142 | [
[
-2.11321,
1.548714,
0.879486
],
[
-0.973397,
0.115972,
0.761262
],
[
-2.284543,
-2.636251,
1.322156
],
[
-2.012614,
1.083574,
-1.121066
],
[
0.283909,
2.586931,
-0.06352
],
[
0.623463,
1.497954,
-0.187761
],
[
0.72... | [] | null | null | null | null | null | null | 6.247397 | 2.704966 | null | CO_3148274745222347665366914 | 3148274745222347665366914058481270330271127393513437207279477112071090370178032950504760943911465545160290187981242434357067623216516959598326984987189309 | 1002475048010398971537970365050528638688045347300146263604034019502413335211273917757781799771968626707524012897043091252182942354874469640246220215216507 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91134,
2.87842,
-0.20151
],
[
0.61925,
7.30642,
0.97107
],
[
3.787,
3.81084,
2.92296
],
[
4.74281,
5.09126,
0.31731
],
[
-0.18851,
9.02009,
8.98354
],
[
-0.18746,
8.45782,
6.12571
],
[
8.46968,
4.68206,
9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7788"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4200035985411386776014868 | 4200035985411386776014868503144730875655947092825156592672343134196688258301674109434245364026615157072494696148994994684888568030308561312080650078692158 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.596904 | [
[
-3.334937,
2.825086,
-2.23555
],
[
-1.236157,
4.606641,
2.3063
],
[
1.521123,
3.274435,
-2.310277
],
[
2.773756,
-3.362606,
1.133635
],
[
-0.845699,
-0.676256,
-1.576431
],
[
0.470424,
3.472036,
3.461187
],
[
-2.49... | [] | null | null | null | null | null | null | 5.878326 | 2.768648 | null | CO_1224214095889198419853814 | 12242140958891984198538149862829313834083831192795421479723618659096794547651639354472652873483081230892331341951203315177412735238344361884812455834358455 | 5944848654599730942762514396720983260680415333190196480619633069485245942317869924273958358871604555611523041060410214047768274447324266338363194251151446 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38258,
2.74515,
9.34447
],
[
1.28678,
7.7361,
0.16081
],
[
4.73605,
4.19893,
2.75295
],
[
5.49941,
5.7048,
0.09069
],
[
0.58147,
-0.14692,
8.78122
],
[
0.49419,
8.74096,
5.19002
],
[
9.26334,
5.07486,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3161"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4200446768018599014232965 | 4200446768018599014232965075459064129806637644543862914944053284402475893426345818077969599818553623642884333200050022757131733178309860038449680249290223 | 2025-04-16T16:30:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.988912 | [
[
-1.65669,
-3.407199,
3.024704
],
[
3.898841,
2.264168,
-0.183859
],
[
-1.94335,
-2.040175,
-1.165982
],
[
-2.028231,
1.883714,
2.464797
],
[
0.773109,
1.994067,
3.640478
],
[
2.466859,
-1.493573,
1.73632
],
[
-0.68... | [] | null | null | null | null | null | null | 7.202009 | 2.905263 | null | CO_4879007019870128861446764 | 4879007019870128861446764664835692953222545911444244106060321694396305204913980776841471192321835188403177673074741369327505029068571357169698055739315475 | 2652878501663488593256074297830139109649496620036675316713542716744505135422754845850546714462360907900851066573027130136613678182563441184427580279311513 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92825,
3.16019,
8.98335
],
[
0.67579,
8.15851,
0.21555
],
[
4.06815,
4.77007,
2.6151
],
[
5.33739,
5.84943,
-0.18392
],
[
-0.17552,
0.14386,
8.59196
],
[
0.01572,
9.1481,
5.25776
],
[
8.63958,
5.57959,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5581"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4200310182172604973322144 | 4200310182172604973322144885073712568553730172523640006282517745928682510451889511994441718687300161279602412805605681987358962778594133648178631788969526 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.220673 | [
[
1.489578,
-1.785653,
0.321692
],
[
-3.764479,
0.053278,
0.16929
],
[
-3.632749,
-0.090186,
1.948934
],
[
0.58544,
5.375986,
1.911086
],
[
1.391877,
-2.638365,
-0.599445
],
[
-1.451583,
2.433647,
3.469643
],
[
0.997... | [] | null | null | null | null | null | null | 6.73368 | 2.830783 | null | CO_8151476557183591518256086 | 8151476557183591518256086679327637914841279487697694551130351910389062808391552082219787127141399989013105874006698491734211398284034729010173758781635590 | 10509977709840508648397542568024819284347450639717244555426046947556643156106506356166299724036045639547587070585023377785030010314846244843500294930295210 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94331,
3.42929,
9.06069
],
[
1.36944,
7.986,
-0.08578
],
[
4.57181,
4.5212,
2.56672
],
[
5.22219,
5.93426,
-0.06823
],
[
0.3402,
0.30527,
8.56049
],
[
0.43417,
9.01311,
5.19672
],
[
8.7583,
5.59465,
8.492... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5045"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4197164940179649096121965 | 4197164940179649096121965025824291921201802016701129358128597410945092693141669891680312155633907840346425946975249149217642766600992803558901640203160168 | 2025-04-16T18:29:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.087018 | [
[
0.508649,
0.411361,
-0.277764
],
[
-0.277868,
4.075708,
0.417967
],
[
0.013725,
-1.855334,
2.323207
],
[
-0.429807,
0.520717,
-0.836431
],
[
-5.531968,
1.427345,
-1.677165
],
[
0.940711,
-2.989876,
0.747416
],
[
0.... | [] | null | null | null | null | null | null | 9.894301 | 3.267345 | null | CO_1452291244792150937404549 | 1452291244792150937404549334081922365587504284807474162443322302634652384228599647704119624169531276512245927439026726105797478981885731380456772587113191 | 1654724751897924782432561940674399788611631941167307356075250904342897309362931885444934361472908258590727783616475740155870628209986221561319825888973899 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00453,
2.82656,
9.20343
],
[
0.96064,
7.55531,
0.66425
],
[
4.47899,
4.38293,
2.60022
],
[
5.40923,
5.83725,
0.18691
],
[
0.18631,
-0.50176,
9.02428
],
[
0.02881,
8.88204,
5.60467
],
[
8.86328,
4.95174,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7494"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4197484345303991057220762 | 4197484345303991057220762136261846103073234283547572029461950972056240475035836498598276372576705060588161127999299628059633288438043072129660823816024391 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.192714 | [
[
-0.986201,
-1.630892,
1.29748
],
[
-0.123236,
0.161688,
-0.946467
],
[
-0.303469,
-0.730915,
-3.298957
],
[
0.04368,
1.372443,
0.998914
],
[
-1.748002,
-2.046021,
0.88615
],
[
-1.621206,
0.696288,
-2.865898
],
[
-0... | [] | null | null | null | null | null | null | 6.140304 | 2.74508 | null | CO_5503380524260925502748419 | 5503380524260925502748419144560684219334510203846472219369777323816249116783985552049622972580307171486749051657156637564216085636548138162572948353295893 | 3428484524877237762406611987523257924924914566113453230121850505337983117121818743270482696569644287600922807007580816918051427231610285583992602036066654 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78048,
3.09805,
9.08046
],
[
0.89243,
7.5722,
0.3443
],
[
4.23375,
4.23783,
2.61751
],
[
4.92073,
5.68851,
-0.09472
],
[
-0.11074,
-0.42413,
8.64573
],
[
9.56904,
8.62667,
4.87307
],
[
8.82677,
5.07064,
8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9279"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4197051093868158139435982 | 4197051093868158139435982818389906229675159359150851281933827050867438446364634163128654226802087506932137131358100936697189092642488485347349871641479351 | 2025-04-16T16:29:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.689035 | [
[
0.615982,
0.260861,
-0.688752
],
[
-0.61512,
0.084047,
0.118979
],
[
5.833539,
-0.98273,
-2.840034
],
[
-0.326714,
-1.742478,
-1.245128
],
[
-6.035076,
-0.04448,
0.717963
],
[
-1.346435,
-0.084063,
-0.065089
],
[
3... | [] | null | null | null | null | null | null | 7.192919 | 3.145689 | null | CO_1338370584600791187004498 | 13383705846007911870044982836160061833938966442321993902647440167071629807384983720003997363641855380748428462439178643212003667711326945470450431454417130 | 3669350059887715700498659770531596492638576069570227433857517499147110215094741982149245646890357902589574322318859010379921854904686830651300715848591521 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40329,
2.97603,
9.12366
],
[
1.16581,
7.84874,
0.19921
],
[
4.31735,
4.34181,
2.70832
],
[
5.48136,
5.84274,
0.14691
],
[
0.46451,
-0.20968,
8.68748
],
[
0.32283,
8.91563,
5.23277
],
[
8.95919,
5.2423,
8.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4956"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4196274204047503645889636 | 4196274204047503645889636413919212991686840809993092116234058373072860720019192568211567248367048480319333603007706312273652803361384746792772867829801363 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.279698 | [
[
-1.139917,
0.49454,
0.187816
],
[
-0.225016,
2.20373,
3.953955
],
[
-0.4515,
-1.402037,
-5.488019
],
[
-1.66104,
0.708364,
2.488867
],
[
-2.558219,
0.913756,
1.825041
],
[
0.135676,
-1.914177,
0.663792
],
[
0.01747... | [] | null | null | null | null | null | null | 6.304473 | 2.643297 | null | CO_1267099043067428560820587 | 12670990430674285608205872077036401731500844591385123628848741165281157360376278167691791368342194963139702142719963253456919730330955497838232521956024391 | 11244270339837054977426016664519585652201132124423602912537496942492101398174699105609427559036992692228378160845380436081145237457814453422628967494327288 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26835,
3.56264,
-0.45553
],
[
0.70782,
7.72345,
0.77611
],
[
4.06155,
4.2279,
2.72612
],
[
4.94169,
5.64787,
-0.06403
],
[
0.04926,
-0.23461,
9.24622
],
[
0.00771,
9.14823,
5.89933
],
[
8.46786,
5.35339,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4559"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4198917033204881849512271 | 4198917033204881849512271330011003538309682170573251425981534449322402069396587916955768780134234590048291840472792028372936637552165601606902386306466067 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.768505 | [
[
0.566942,
1.92382,
2.240378
],
[
2.074025,
-0.130514,
-1.870137
],
[
-4.101539,
1.866459,
-2.582034
],
[
-0.05688,
-1.867999,
0.792847
],
[
0.799887,
-1.758235,
-0.597347
],
[
-0.728798,
4.615009,
1.014165
],
[
-1.... | [] | null | null | null | null | null | null | 7.355159 | 2.803234 | null | CO_1126227911585732289798040 | 11262279115857322897980402430151130330202637404413644316356071474653605407177506097251314326666168583916988450090039197165209839243105509192194262505975695 | 5077136684223348696167963798264993271687646687424330307667292040173815819122624787224372826966021914888688923816500472175137145739552862990803980901649277 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.70233,
2.95125,
8.9953
],
[
0.52177,
8.03816,
0.22699
],
[
4.22287,
4.06025,
2.61955
],
[
4.86898,
5.47039,
-0.07244
],
[
-0.05723,
0.11889,
8.7687
],
[
0.16037,
9.2759,
5.30406
],
[
8.72205,
5.25954,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8102"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4186321834246961985287973 | 41863218342469619852879736360742217990274981782404484141520075182429074624440262965375001616041420697952206810832850458899862900596867645078015859042622 | 2025-04-16T20:14:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.704855 | [
[
0.41832,
1.321011,
0.772045
],
[
1.612385,
-4.358338,
1.562076
],
[
-1.103392,
-0.522958,
0.388434
],
[
2.649363,
-1.569315,
-1.674167
],
[
-0.79103,
-4.428738,
0.308878
],
[
-3.125105,
-3.394046,
-3.374165
],
[
-3... | [] | null | null | null | null | null | null | 5.71608 | 3.092296 | null | CO_5025922978126584169804618 | 502592297812658416980461862073638419292430584876119900837077236041876594574891741347878678571113580926985628997684429835980587963084711965843974440749180 | 6867468779649499882610071289020492535449131058832091149428894932167437006046909730661560881532230072791815404396149449284548212612859644854983358930524124 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.39593,
2.45847,
9.10909
],
[
0.56154,
7.32764,
0.61985
],
[
4.1009,
3.97763,
2.64119
],
[
4.78654,
5.35628,
0.12903
],
[
-0.12227,
8.95033,
8.31807
],
[
0.03708,
8.5044,
5.49499
],
[
8.56135,
4.80768,
8.8... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9990"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4192105277513620606380273 | 4192105277513620606380273022638033664408126107501400844990938201731074501499135962559795195274441505009300341093715774332191072138517507367222436656585939 | 2025-04-16T20:46:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.31678 | [
[
1.04179,
-0.555547,
-0.58732
],
[
-1.861514,
-0.200781,
-1.230177
],
[
-0.160003,
6.100486,
3.326907
],
[
0.443313,
2.362455,
-0.503315
],
[
-3.502476,
-1.967656,
0.594964
],
[
-3.012424,
0.009296,
-0.353486
],
[
1... | [] | null | null | null | null | null | null | 7.335039 | 3.175049 | null | CO_3860042601266922490294315 | 3860042601266922490294315064616926996010485473072094228307431619161514036552270665776000552392924409641504036846077668478005266731382530082774479348746010 | 11594950270121711884983156214943908423642989728293961500803258424829825893790807722345974428371232988577267243617432204096242570401949264404114757981101641 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33197,
2.92725,
0.02522
],
[
0.9211,
7.20668,
1.23879
],
[
4.1825,
3.6255,
2.80812
],
[
5.13005,
5.11667,
0.40988
],
[
0.15264,
9.01201,
9.09837
],
[
0.11095,
8.70262,
6.3505
],
[
9.03882,
5.11035,
0.0293... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8334"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4192156107294907892571630 | 4192156107294907892571630506938100879744270437665931949949151147237124623600566111066798077648032425461578457992392574386985889002750161186616600163875939 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.404173 | [
[
-3.411706,
-2.334781,
5.726355
],
[
3.926796,
-2.491868,
2.373421
],
[
-3.043192,
2.573509,
1.435067
],
[
0.919225,
4.821492,
3.447394
],
[
1.294127,
1.142242,
-0.369657
],
[
0.814978,
-2.103617,
3.921056
],
[
2.47... | [] | null | null | null | null | null | null | 9.719291 | 3.207166 | null | CO_1103415768013142343750433 | 11034157680131423437504331804679953548682117594974335200911398917047782048687669965947104578110718910722757141505449228351240412061034568325655744807559086 | 10728875988361829776167362663016818336826599514984766093832400999998187517021576623311488042827926425176491057448352672881295927921524583901224709046627226 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05046,
3.43584,
-0.23042
],
[
0.03096,
7.79705,
1.24275
],
[
4.05607,
4.02491,
3.0325
],
[
4.52306,
5.30343,
0.33579
],
[
-0.1373,
-0.2049,
9.73759
],
[
-0.08412,
9.27504,
6.1341
],
[
8.70004,
5.44925,
-0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7158"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4190734551137955193076596 | 4190734551137955193076596420356691094606213853067623641922752720518472829957349276807613994699297510222196059103754043669564019339022217374513748992728568 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.149634 | [
[
1.478375,
1.955283,
-1.769694
],
[
4.095738,
-2.827695,
1.381294
],
[
-1.795459,
-0.650599,
0.97325
],
[
2.146894,
5.029896,
-7.518242
],
[
2.843344,
3.686474,
1.339089
],
[
-0.413486,
0.02617,
1.741709
],
[
0.5764... | [] | null | null | null | null | null | null | 9.296933 | 3.072336 | null | CO_8934263501851332189936195 | 8934263501851332189936195588618536643778232275939622252030613587739209125956350155159615962374943797018643426942478907791065815881112181483040261319001008 | 7030694111875658714769153080782194976370526161084392915938104682470407517049010440802324430733918140175044570406966971060984330588976927424457577410914345 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06119,
3.14348,
9.18798
],
[
1.12166,
7.9637,
0.10364
],
[
4.29489,
4.31005,
2.4005
],
[
5.26306,
5.70601,
0.17201
],
[
0.51112,
-0.20816,
8.53789
],
[
0.3067,
9.01856,
5.15172
],
[
8.91325,
5.41064,
8.71... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4426"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4194927056043569075164402 | 4194927056043569075164402944794895608931009534214927000273142933819162865502929155950575023244269233795147212210066698256722786865901266909100230367687468 | 2025-04-16T17:19:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.418656 | [
[
-0.768037,
2.167237,
0.450866
],
[
1.475199,
-1.250861,
0.033335
],
[
0.55199,
-1.36948,
1.842319
],
[
1.519001,
-0.394804,
-4.696881
],
[
2.001884,
-0.123762,
0.915352
],
[
-1.525084,
3.048923,
-0.269233
],
[
-0.7... | [] | null | null | null | null | null | null | 6.527246 | 2.515745 | null | CO_1043291549284718589788272 | 10432915492847185897882720237778584221351203735181502039758222028095840268920492372778396052139799845298943595108005216305488305029826775863873767920952551 | 10955776462365171277229424059715494803340662387974465597772850522451675928113315939559441223724792730489354394625058272110951902391670060816930030558587232 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.48566,
2.62414,
9.45739
],
[
0.35797,
7.74796,
0.70095
],
[
3.75571,
4.12514,
2.52964
],
[
4.51605,
5.41933,
0.08037
],
[
9.62095,
-0.473,
8.92764
],
[
0.07826,
8.74986,
6.04039
],
[
8.32123,
5.11718,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6016"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4188988245554039779331016 | 4188988245554039779331016401001175243328294568893218528348981596325413068715087914207104568764972896661437595895293464474110745771074242728331030637578399 | 2025-04-16T18:43:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.229384 | [
[
1.003139,
2.401506,
3.484813
],
[
-5.279223,
-1.841139,
0.707782
],
[
1.836703,
-0.324012,
-3.119509
],
[
-0.603684,
1.324286,
0.56073
],
[
2.799062,
2.303437,
2.461
],
[
2.797921,
-6.984609,
-3.34035
],
[
0.89253,... | [] | null | null | null | null | null | null | 8.232318 | 2.827576 | null | CO_8809825445432115351390502 | 8809825445432115351390502706252663393493603701498379776424827295865774289619926198615209946766796760201319979462419300577777159888039317932175594187518951 | 4989618059059456783975139940658630565597991177028366405859998918854559571681451972977336790185180276504405061843291161244052134216383900137330285860854616 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78343,
2.72323,
9.31748
],
[
1.07227,
7.57669,
0.57106
],
[
4.32099,
4.15615,
2.88147
],
[
5.20939,
5.44061,
0.27498
],
[
0.39397,
-0.39979,
9.14682
],
[
0.37391,
8.8889,
5.89101
],
[
8.71211,
5.02107,
9.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9375"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4203867924725241079963999 | 420386792472524107996399956872214973718577330767619204568044224658079811437802779850351887636872631668277329676098381185063144304341601484344363963040288 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.731599 | [
[
1.399197,
-0.707435,
0.039316
],
[
3.691751,
0.180054,
-2.650641
],
[
0.38412,
0.122308,
-1.574216
],
[
3.251205,
0.117307,
1.075303
],
[
-0.250095,
-0.471112,
-3.183134
],
[
1.455931,
0.198053,
0.42914
],
[
-1.657... | [] | null | null | null | null | null | null | 8.285982 | 2.587475 | null | CO_7821203293618643639833654 | 7821203293618643639833654527588608514229550632060928178772737497270602486924174511467467710956819395297617665295713332209583511297143796698282931977349911 | 12292305377549019960209556986347073197290004254258619931485586374183718624150755271685795409409033208323008338926144480636014868601975451196620731857946401 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75928,
3.24667,
0.10775
],
[
0.087,
7.60841,
1.0236
],
[
3.60727,
4.23196,
3.05454
],
[
4.51419,
5.53399,
0.41684
],
[
-0.29926,
-0.33237,
9.69986
],
[
9.59575,
8.62159,
5.79473
],
[
8.68517,
5.38107,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3445"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4203062639445688306047749 | 4203062639445688306047749778836561637710026332357867950800935903137248262726412136121238504366887636265025362703318511058397338875824612324069242680425753 | 2025-04-16T19:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.491007 | [
[
-0.20821,
4.017657,
2.009668
],
[
-1.24985,
-0.738705,
-0.907005
],
[
0.741238,
-2.868091,
4.559443
],
[
-0.905752,
3.227392,
-0.908962
],
[
0.532293,
0.583743,
-0.386743
],
[
2.784199,
0.466059,
0.352002
],
[
-0.2... | [] | null | null | null | null | null | null | 5.43727 | 2.627477 | null | CO_1249352965366240812089228 | 12493529653662408120892285884329475044130223827767259543583459903174200444218406587186564273107256110406223209549938200596696453541359202106287352898838766 | 9121259766109541809998530702864715344534510578309806515232060611666397977328561168084844798948786984400989027314437023958186618902724421469594644181490717 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08734,
2.85606,
-0.25109
],
[
0.45848,
7.20419,
1.2871
],
[
3.92895,
4.01267,
2.83262
],
[
4.91781,
5.28186,
0.32981
],
[
9.30991,
8.77674,
8.90559
],
[
9.62884,
8.6315,
6.06232
],
[
8.81836,
5.17407,
-0.... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4679"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4204571482427750159819745 | 420457148242775015981974531340947756903374310539694295726129461189909493794444352287552430006479592300670753451384795440914302416565019401800399244137731 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.563604 | [
[
-0.823689,
-0.036443,
-0.513002
],
[
-3.352751,
-1.183403,
-3.436511
],
[
-1.147717,
0.612895,
1.93866
],
[
2.328292,
1.256569,
2.501579
],
[
-0.536175,
-1.94164,
-0.04431
],
[
-0.90903,
1.121136,
0.057539
],
[
-0.... | [] | null | null | null | null | null | null | 6.711847 | 2.483129 | null | CO_1046447232822300089882285 | 10464472328223000898822851137963922332950830276606919224961052143488255040024644886184919959530257511050721234347289203299621743206721703841902976998741777 | 7557627412998886199765766785018480928831722247923576177122211521087364121147702230320649729890394066271812505825900462468955483479397289984181362360216365 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3215,
2.88302,
9.2827
],
[
1.29731,
7.43154,
0.81098
],
[
4.24794,
3.9245,
2.62843
],
[
5.33853,
5.35438,
0.22615
],
[
0.55349,
9.2322,
8.68673
],
[
0.22525,
8.60858,
5.78936
],
[
8.96356,
5.17138,
8.6159... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_253"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4205430349281955181866416 | 4205430349281955181866416033258285141704023779003549552742696241787852903102963420676540084408880248196569421944769189748712408888889288326082671889809303 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.110969 | [
[
-1.755737,
3.522551,
-2.310227
],
[
-2.680263,
-2.439933,
-0.100651
],
[
0.335875,
0.071859,
-1.018724
],
[
-1.164023,
3.308896,
1.065231
],
[
0.588886,
1.114806,
1.157089
],
[
5.150102,
4.63716,
1.107281
],
[
-3.8... | [] | null | null | null | null | null | null | 8.197745 | 2.855556 | null | CO_7078502841763813336781867 | 7078502841763813336781867514449481945606217558982749055659560056604804012996814328442184853646276688464645074144731131994368495494243505453791449838371143 | 6412489069845089510673649361132300650231520590724591741371928083690600958680198359892272654313994122509626833468728518213313102975855070458963295113766754 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15651,
2.86443,
-0.157
],
[
0.68946,
7.18094,
1.20675
],
[
4.02187,
3.84665,
2.95684
],
[
4.83838,
5.09432,
0.37711
],
[
-0.1084,
8.96147,
9.25977
],
[
0.07033,
8.26274,
6.34776
],
[
9.18757,
4.9866,
-0.4... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5383"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |