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_8875827902463749228371274 | 8875827902463749228371274083558920380809945338664523154567586653155086163661949639471290243240293151802307732684703547513542210556354754230227951888208387 | 2025-04-16T20:48:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.078687 | [
[
-1.244447,
-4.158768,
-1.37998
],
[
-3.591221,
0.00178,
0.845197
],
[
1.253266,
1.61594,
0.421104
],
[
1.793639,
1.449145,
-3.603388
],
[
-1.616381,
-0.24738,
-3.282704
],
[
2.366068,
0.788014,
1.101692
],
[
-0.750... | [] | null | null | null | null | null | null | 5.451982 | 2.749425 | null | CO_1335584017881841172675461 | 13355840178818411726754610238620827774038221571995452035771934297899775320023745968498549855689957375862299691219567481563528964738178997411267270256025306 | 12149237723330301949434151521434628707604091435426335339351745450875138318394137973246879045222306502724305755826329226992131014293393744256233013638217445 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86762,
3.38659,
-0.28241
],
[
0.25189,
7.80774,
1.18241
],
[
3.8184,
4.1768,
2.80234
],
[
4.53031,
5.48772,
0.19789
],
[
9.31089,
-0.49759,
9.34348
],
[
-0.20389,
8.98155,
6.19024
],
[
8.56231,
5.61917,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7114"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8875471533384072040325423 | 8875471533384072040325423965799270646011777343021203356670659052892401980715266775521701656264758627275874663494540056755342264515918963040837793943717252 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.929263 | [
[
-1.163269,
-1.055226,
3.165587
],
[
-2.407808,
-4.182379,
-4.697287
],
[
1.654964,
1.204303,
1.902927
],
[
-0.861778,
-3.21145,
1.468146
],
[
-0.832507,
-2.052496,
0.386101
],
[
-2.329732,
-3.089776,
-2.692914
],
[
... | [] | null | null | null | null | null | null | 8.760576 | 3.152528 | null | CO_1152359232472479126747437 | 11523592324724791267474373125749695280557776637299986912904572393396316987281080641979488081650449051105529652820428629936830054563998324336559527211040384 | 4436052992804372127655008147485284111119662579481272107796613417238101402214875975325323419619380586403021501793211261525558742571348453643958977122703781 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.58239,
2.15177,
9.49876
],
[
0.55826,
7.17019,
1.01086
],
[
3.83993,
3.65544,
2.78124
],
[
4.91501,
5.06794,
0.17053
],
[
0.09496,
8.89472,
8.89151
],
[
0.08938,
8.75993,
6.09366
],
[
8.93724,
4.937,
-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_8970"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8875516675818430708023749 | 8875516675818430708023749781979014364448851368045126829690719310686462110064245173868691614893463908767024888997450703570180010706875958564403753168723677 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.818354 | [
[
0.969833,
-1.099498,
-0.320678
],
[
1.293715,
4.0384,
0.739026
],
[
1.766825,
0.386517,
-1.650872
],
[
1.071731,
-3.769492,
0.216536
],
[
-1.315416,
0.550215,
1.764866
],
[
1.111234,
-2.592067,
0.955059
],
[
1.3443... | [] | null | null | null | null | null | null | 6.006388 | 2.95296 | null | CO_1099399600033056772779830 | 10993996000330567727798306070600077261132074280580708433272570477418993381188188930855604125240845253121691795436138631106263882568046737364284430305060209 | 5120455554721707056637505224098039956163884293502944553223348912927814369088389838978865473654672297303580165834991246635672651350679968042161907435494450 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83596,
3.32723,
-0.19206
],
[
0.52292,
7.19752,
1.11977
],
[
3.7014,
3.6997,
2.96546
],
[
4.52886,
5.44488,
0.4594
],
[
-0.08911,
9.04577,
9.1867
],
[
-0.04792,
8.63633,
6.25241
],
[
8.69001,
5.55147,
-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_2848"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8921737130247528279814227 | 8921737130247528279814227934171234024740173210888470148209340200769362826620577101878767559847698560899963870451965746942465273485395508676044195699651045 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.209003 | [
[
0.995457,
4.205478,
-2.92626
],
[
-4.255646,
-2.266469,
-2.710953
],
[
1.313407,
-0.373656,
-3.887658
],
[
-0.133091,
-1.573961,
2.913089
],
[
1.003897,
0.503643,
2.637932
],
[
2.525294,
1.792635,
-1.293474
],
[
1.... | [] | null | null | null | null | null | null | 6.284719 | 3.237805 | null | CO_9278616378024532482346227 | 9278616378024532482346227859207707134002945358733009404487105117301540029070957358582401220899003938577013145021846969942317068580341742940684214077851435 | 724899548250157841766724782451189467231189045871818983620363852392204290354877966851663679427235393073133927581305695881158970486871775831735172894551572 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16002,
2.75123,
-0.1404
],
[
0.62385,
6.9192,
1.2405
],
[
3.98945,
3.50792,
2.79738
],
[
4.81065,
5.07726,
0.29356
],
[
-0.02897,
8.48496,
8.85133
],
[
-0.22109,
8.31647,
6.25589
],
[
8.57753,
5.00995,
-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_5333"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8928487150766590138257882 | 8928487150766590138257882149215601563414550998619266552052016033145096740860048269962288041661638007276345336360978230018436558590927359679703816728566789 | 2025-04-16T16:28:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.46297 | [
[
5.95268,
-2.291565,
4.086687
],
[
-0.684528,
-1.018237,
0.300036
],
[
-1.591341,
-1.826346,
1.363703
],
[
1.943477,
0.462879,
-0.056055
],
[
2.565276,
0.252373,
3.372483
],
[
0.289629,
-1.05548,
-1.778641
],
[
-3.9... | [] | null | null | null | null | null | null | 7.5754 | 2.552833 | null | CO_9537418833813408655465573 | 9537418833813408655465573307821037936220483168498105121112266653402226725713195758579409524171173022474285022045979313896725656062624255080721033719165747 | 12141886823788504901897495781762720066567687965842168530951458730109712338329531418363918566492641226823306398467809823641235286912035046082985972053054698 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97736,
3.07412,
9.37243
],
[
0.79738,
7.89684,
0.74956
],
[
4.30885,
4.17224,
2.72162
],
[
5.18189,
5.79492,
0.24206
],
[
0.33231,
-0.13152,
9.08163
],
[
-0.01934,
8.89431,
5.73051
],
[
9.1648,
5.09264,
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_2114"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8928534484586583796465582 | 8928534484586583796465582265164214352169530163227450414420015914221108486159298867101814685360011741348408452016021648709806433315396508998432464699369229 | 2025-04-16T18:07:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.602529 | [
[
0.193138,
-1.442359,
2.926096
],
[
-1.334461,
0.011643,
-1.91339
],
[
-2.928623,
-2.799539,
-1.459238
],
[
1.975752,
-0.75765,
-3.469753
],
[
-2.49384,
2.654264,
-4.51151
],
[
1.817127,
4.293217,
3.032016
],
[
3.01... | [] | null | null | null | null | null | null | 6.660643 | 2.894819 | null | CO_7283949436089009350558560 | 7283949436089009350558560527004216669494581232567202365903202758564194178646699725700131289082475203665164765909284667999229917967323495566116876177673015 | 5178835273424623971574709379336838490528293638414610039269930178358389055975417515009295241574557554523194459677740237554420804944016586882508471594201016 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97964,
3.23311,
9.41699
],
[
0.96155,
7.96994,
0.71961
],
[
4.20724,
4.41498,
2.79769
],
[
4.91128,
5.80128,
0.12108
],
[
0.54606,
-0.1897,
9.13342
],
[
0.19402,
8.90989,
5.60078
],
[
8.62504,
5.4708,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8755"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8936631062518522176843410 | 8936631062518522176843410674670361746862726919275587937068046304015302176062314577239648039920660741022371052733427835018826987991187854314108533353421521 | 2025-04-16T15:42:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.724832 | [
[
1.305489,
2.800927,
1.756368
],
[
-4.594756,
-2.522111,
-0.587793
],
[
0.843601,
-1.051427,
1.214467
],
[
2.310851,
0.320571,
-1.785589
],
[
-3.619029,
3.530454,
-3.070666
],
[
-1.246371,
-4.442984,
-0.975634
],
[
... | [] | null | null | null | null | null | null | 10.074454 | 2.979306 | null | CO_7576054793909091992619905 | 7576054793909091992619905658510221185626026367197940215306991476393211840524028657232432258040590900885913155712318262467510070131352330404578681365730134 | 11643046505638185867532307818977186158255942839246458727269237793241315414105934375322268052609665349677902139360944016205696129231830228381248079147381411 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05487,
3.08362,
9.0505
],
[
1.27576,
7.82334,
0.24649
],
[
4.44666,
4.40612,
2.79774
],
[
5.3334,
5.82047,
0.2441
],
[
0.44378,
-0.29219,
8.87204
],
[
0.18741,
9.15995,
5.5478
],
[
8.83756,
5.28447,
8.536... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2534"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8936730457169061301419770 | 8936730457169061301419770477983908425427620851209394576414850036608632472687537811698388135830596406243989917162253640407964602408233165003475967746188575 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.480786 | [
[
-0.159611,
-2.272882,
1.041957
],
[
2.669446,
0.143377,
-1.367774
],
[
-1.416125,
-6.084227,
3.1672
],
[
-2.075495,
1.03418,
1.171615
],
[
1.067234,
-0.191059,
3.868981
],
[
4.345831,
-0.035137,
0.482068
],
[
0.934... | [] | null | null | null | null | null | null | 8.402355 | 3.321937 | null | CO_8809820303565519633827542 | 8809820303565519633827542809564497603869089853911508296159954066827978552189171820332755285133398121613205151343799418924677179034750542471082375825458934 | 3220352498076435942236057394735119613364748266679730857984152178761249437748078116249668435114855666974428627168707539841739347751825414236812860144843811 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93633,
3.1745,
8.88611
],
[
0.80692,
8.17517,
0.2083
],
[
4.08175,
4.77646,
2.52452
],
[
5.19214,
5.85794,
-0.19243
],
[
-0.07401,
0.28566,
8.60825
],
[
-0.08272,
9.17353,
5.23388
],
[
8.76526,
5.42761,
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_5597"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8939728156264348166991721 | 8939728156264348166991721679775197210803150170225898652414957713865459762810139416037578814112311536211391724279897951940730985788790006085000160156126370 | 2025-04-16T19:00:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.471492 | [
[
-0.558305,
-3.655854,
0.887251
],
[
-0.648644,
1.49774,
-0.643283
],
[
1.38266,
0.558022,
-1.141021
],
[
-0.070272,
1.473944,
0.28066
],
[
2.262509,
0.52963,
3.848141
],
[
-2.705899,
2.630713,
-3.17104
],
[
0.69733... | [] | null | null | null | null | null | null | 7.114972 | 3.005986 | null | CO_1877462339597469032400723 | 1877462339597469032400723483077068403259876667245347032113855630470466130729248286862378432294943848837484162568721084456406134608187711662339815722441840 | 9790614808661630927835011370613817279067768143951164538090014071469447061385276140743796998361723438626326198862712482055655624969532903351790523178214727 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51187,
2.33189,
9.29258
],
[
0.6053,
7.11311,
1.13865
],
[
3.80011,
3.84734,
2.88126
],
[
4.94538,
4.98653,
0.2038
],
[
9.40599,
8.54697,
8.53787
],
[
-0.04976,
8.09905,
6.26632
],
[
8.4578,
4.59202,
8.96... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8869"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2410269477729462877705096 | 241026947772946287770509616019644778285056283599393207224199336365511891952271017225104111182574684495602292418742480394207623565613286656158448891422808 | 2025-04-16T17:31:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.534094 | [
[
-6.872898,
0.085061,
-5.280113
],
[
1.938231,
-2.122133,
2.253936
],
[
-0.565713,
0.659283,
-3.155033
],
[
1.071256,
-1.280146,
-0.482794
],
[
-1.519073,
-2.705638,
-0.353537
],
[
-0.763384,
-1.732826,
0.093911
],
[
... | [] | null | null | null | null | null | null | 8.667385 | 2.824623 | null | CO_3695877393561795243904418 | 3695877393561795243904418976635293669822819721888084531647817264679287016714628191405732142156760493611238147613103673905415180194084075725427704050502694 | 12715878154991859174499320620857781204900949401611637262190842928407608243579887084055714171634650919788191645708052549145412740673150736771153848507326535 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54835,
3.59891,
-0.38648
],
[
0.849,
8.00937,
0.68419
],
[
4.25591,
4.2486,
2.91539
],
[
5.14794,
5.92588,
0.22313
],
[
0.28405,
-0.04726,
9.02822
],
[
0.13582,
8.86562,
5.68016
],
[
8.95177,
5.17906,
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_2104"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2410045259836380846355346 | 2410045259836380846355346445497747573529149971382069117762722361466275244696509049760379017357750014872585841564778734219121328780691550868981219948173813 | 2025-04-16T18:08:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.852246 | [
[
0.637007,
1.091242,
1.982823
],
[
1.494749,
1.493526,
0.388417
],
[
-1.230699,
-1.285288,
-0.161491
],
[
-2.916115,
-1.169362,
-2.99462
],
[
-2.614001,
-2.350241,
-2.544583
],
[
1.497962,
-1.175853,
-0.846378
],
[
... | [] | null | null | null | null | null | null | 6.513394 | 2.808741 | null | CO_5152467992348261293338528 | 5152467992348261293338528425225313241175828688622821495521592773202034869172975991239662891911604391265792911061381954229865263700039857970400245233357089 | 2879588862437398254337926985606575092560197097755788200100194760868156482994869902379798009764774326483293815727508384118479838340271835936410447243635399 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91518,
3.06671,
8.97357
],
[
1.19082,
8.00667,
0.34114
],
[
4.36739,
4.38431,
2.66692
],
[
5.3993,
5.72267,
0.15611
],
[
0.46229,
0.07083,
8.69066
],
[
0.05938,
9.13988,
5.29719
],
[
8.95045,
5.47162,
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_2040"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2413953479025747648272739 | 241395347902574764827273999101087586248624119447222345388399675719496711839539929163770771897642159003534472944328779377466297836695754059840708588533221 | 2025-04-16T18:13:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.243601 | [
[
-3.592424,
-2.916781,
-1.791261
],
[
1.068819,
2.342416,
-2.701782
],
[
-1.753,
-0.472431,
2.512385
],
[
3.644384,
0.931646,
-1.665532
],
[
0.357923,
0.571633,
2.940858
],
[
0.796482,
-0.401177,
2.832473
],
[
-0.09... | [] | null | null | null | null | null | null | 4.96203 | 2.74359 | null | CO_3224864839998916005100006 | 322486483999891600510000658363164765447098462062074528369416593579285707043905473390793352148048047530744577795883925130741602774077676117045760053711148 | 5942794662309414343439514329073419431032469842092506995407441886742955058013149623556191697543573559108728744143898969819939405292687622812740148669530183 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33056,
3.13197,
-0.26259
],
[
0.87781,
7.17611,
1.20864
],
[
4.18377,
3.82138,
2.69669
],
[
4.87153,
5.20142,
0.11713
],
[
-0.05352,
9.14329,
9.13488
],
[
0.00928,
8.98513,
6.10596
],
[
9.16035,
5.3934,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9011"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2415084638301896891481685 | 2415084638301896891481685860741866604739766830544569381193047826652986224055603784331105049141313626453725768190654370478060257281531188677079181387150349 | 2025-04-16T16:06:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.956774 | [
[
-1.894571,
-2.764307,
1.813024
],
[
0.923283,
-1.481618,
0.041568
],
[
1.442589,
0.16128,
-5.813315
],
[
2.331561,
2.898306,
-0.263692
],
[
2.164437,
1.184861,
3.018099
],
[
0.372257,
-1.321751,
0.137249
],
[
-3.71... | [] | null | null | null | null | null | null | 7.34714 | 3.439018 | null | CO_6742606859956339838975837 | 6742606859956339838975837547914338538829440684376493394013547552814388870657497718192263921488799557756700065838143486334538471154250649188464164110835724 | 12351834717047517586744421093855190773721112345711389304745407163071073692418261193421191299376243259886529454418504272132273750202287425516599201614255240 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.60595,
2.91156,
-0.17786
],
[
0.87816,
7.20926,
0.69934
],
[
4.52523,
3.59777,
2.88031
],
[
5.28362,
5.02768,
0.26371
],
[
0.08053,
9.05569,
8.75402
],
[
0.2406,
8.60027,
5.81237
],
[
9.29561,
5.13676,
-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_7859"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2415984754895807888267253 | 2415984754895807888267253401748580480188530022812233332348702388739947480817319386917490506905190874725765856178364190170815537810483371644745860538510924 | 2025-04-16T16:49:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.669581 | [
[
3.491291,
1.657657,
-0.375408
],
[
-1.041185,
-1.344851,
-5.602264
],
[
-0.462119,
-2.704974,
-0.662149
],
[
-1.943154,
-0.034251,
-0.0533
],
[
0.753343,
-3.208405,
2.690795
],
[
3.402259,
2.845246,
0.031578
],
[
0... | [] | null | null | null | null | null | null | 6.904801 | 2.809367 | null | CO_6923527302725583399780823 | 6923527302725583399780823339041024446589052340410016750911707462761314477963297012609731198872934552258146528897058168484001183137895850221614949409484873 | 3991887819443675910575295108560412184979182624606127795143790950775709318596853958440690673028984578885787970830606845393064253241629386610604112647245277 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.70903,
2.88349,
-0.32787
],
[
0.3171,
7.59069,
1.20758
],
[
3.92107,
4.26094,
3.11437
],
[
4.77595,
5.18501,
0.26501
],
[
9.47406,
-0.35135,
9.27978
],
[
-0.28218,
8.74444,
6.36823
],
[
8.5961,
5.23625,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4107"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2418038463315770864350785 | 2418038463315770864350785346573121923093594362372741128936408733110225181569578201310591525225009810773787755188526569750521890302656705606039831996643758 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.616289 | [
[
0.117923,
-0.9282,
1.095997
],
[
3.530852,
-1.698612,
-3.346338
],
[
-1.218746,
0.020652,
-0.983236
],
[
1.238482,
1.073724,
2.672192
],
[
0.193586,
2.379308,
1.827338
],
[
1.771683,
-1.149129,
-3.46095
],
[
3.4241... | [] | null | null | null | null | null | null | 5.152686 | 2.63773 | null | CO_8256356711528051834784862 | 8256356711528051834784862125888231536472968105983230429813240978591718377593724692190971336782932519440318435928365019501692539949540381466313887306457634 | 2662579973850995891321349805055435509621501761055094888687726253582434220446174406401121941903362999163927695389564167263965637198764300809185520659421100 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13315,
3.49976,
-0.28425
],
[
0.65033,
7.79633,
0.74789
],
[
3.94857,
4.22174,
2.86952
],
[
4.88883,
5.60082,
0.14796
],
[
0.22318,
-0.29575,
9.06589
],
[
-0.06149,
9.12765,
5.7796
],
[
8.59158,
5.17126,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3957"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2425643680480417866393958 | 2425643680480417866393958749125875518382778614568027242109973500517696568083530630512533616541536872020818626425539281606662738072129562426359171452312837 | 2025-04-16T16:54:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.503187 | [
[
0.040562,
6.319922,
-3.506897
],
[
-1.940019,
1.037845,
0.456387
],
[
-2.832469,
-2.347137,
-2.420393
],
[
0.167256,
-0.292773,
-0.640248
],
[
0.108802,
-3.295636,
-0.650644
],
[
1.00748,
-1.605127,
-4.233854
],
[
... | [] | null | null | null | null | null | null | 7.22782 | 2.75361 | null | CO_2589690327942433212538233 | 2589690327942433212538233882388902018576986790302944991616657341324280035615747444874033464021343582246295120054373253967490555053643900763830343403466658 | 3225517145054748368813667988426040769563226939083307198417657532812362378316516858324210258723207558730691765235847818876848847391366460385417089489883603 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23293,
3.01521,
9.17236
],
[
1.46313,
7.53263,
0.14233
],
[
4.58283,
4.25255,
2.59447
],
[
5.45013,
5.80212,
0.03896
],
[
0.61732,
-0.41954,
8.47108
],
[
0.17612,
8.83797,
5.03375
],
[
9.13127,
5.13558,
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_809"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2425155259338971718790750 | 2425155259338971718790750949342045481982585511095764312139056601352410659538089375400159947410912935139348881043756018238332480897550939434618263012961751 | 2025-04-16T20:44:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.851059 | [
[
2.436579,
-3.129599,
-0.520501
],
[
1.125723,
-2.566223,
-0.843675
],
[
0.037305,
2.58801,
2.883519
],
[
-0.717244,
6.152145,
-0.49667
],
[
2.156552,
-2.918449,
0.303625
],
[
-3.141553,
3.113229,
-0.323322
],
[
-0.... | [] | null | null | null | null | null | null | 8.844449 | 3.143012 | null | CO_1239643421904288984216403 | 12396434219042889842164031456387562175048630115256413639539239389252438551075339970560306164208848514312783939531532687013818926249478986020069421496259969 | 798063932093899137040721009673643139879241642394909485229461627549092216941989234383865431688558371377773800679907152457429857851411350186957283024643525 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09264,
3.27025,
-0.19746
],
[
0.88101,
7.31173,
0.83245
],
[
3.82397,
3.73411,
2.71847
],
[
4.76738,
5.26225,
0.38058
],
[
0.02737,
9.15461,
8.85879
],
[
0.03668,
8.62779,
5.97311
],
[
9.10724,
5.19068,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1169"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2432562217927967101748498 | 2432562217927967101748498645290989634661021638289703003862664839317147003454776220826957339171957183009644547464644313574705937596489529599038437689080573 | 2025-04-16T20:28:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.164746 | [
[
1.886427,
-4.969401,
-3.995072
],
[
-0.58577,
-3.77751,
0.545141
],
[
-1.060352,
-0.062813,
-1.123133
],
[
-0.479222,
-2.207654,
1.470358
],
[
2.511357,
2.955007,
1.863245
],
[
-3.295974,
-4.375872,
-0.036143
],
[
... | [] | null | null | null | null | null | null | 9.133051 | 2.932354 | null | CO_9839162929684756714453397 | 9839162929684756714453397867968415053939178701904078036925843670132260579255187329065663369742609668054922248230007076496854971739848895330740760788315528 | 4010214780264345423269946954256557164410402955880637307367592150149951779667047086456189045217447806705347133212495672067557531774196411872182732048531199 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18776,
3.20059,
9.24477
],
[
1.22462,
8.01297,
0.43661
],
[
4.57352,
4.55389,
2.65111
],
[
5.46037,
6.02127,
0.16782
],
[
0.65878,
-0.22185,
8.8257
],
[
0.35558,
9.14995,
5.34794
],
[
9.04665,
5.34771,
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_6189"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2432736071081316845758275 | 2432736071081316845758275192953012986831545926522343856867646043503387197740628094004141063941088411672593902629950855055394912253124683246202365556908697 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.13723 | [
[
2.366266,
-3.744595,
1.62685
],
[
1.526259,
1.000895,
0.340248
],
[
-3.611408,
0.751369,
1.920855
],
[
-4.540613,
2.797079,
1.650023
],
[
0.050142,
1.111212,
-1.263239
],
[
-1.038479,
3.251893,
-2.999189
],
[
0.617... | [] | null | null | null | null | null | null | 6.928678 | 2.909381 | null | CO_7157193193431681339881929 | 7157193193431681339881929811043737085995472823567160745523664537267096960233608037726030077703730407517568812282169031689939887758150819458956843551030796 | 2835497320682124868491550174888704740391564968187432478967185078728638456717808614601889228278423748299160576709379718366495474962959489505402781993033270 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26688,
2.82581,
8.99368
],
[
1.24402,
7.46497,
0.31861
],
[
4.71093,
3.97899,
2.72842
],
[
5.52336,
5.29645,
0.08283
],
[
0.31408,
9.1637,
8.32784
],
[
0.18311,
8.68758,
5.43389
],
[
9.14755,
4.95782,
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_1270"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2427678919856379667301488 | 242767891985637966730148809645875883297147788593326308208356507897687534424153148620195353653281684182422941286909831564547649190956454090013654808660525 | 2025-04-16T18:41:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.291005 | [
[
-0.56974,
3.745837,
-0.822407
],
[
-1.250606,
4.97604,
3.381364
],
[
1.485731,
-1.165662,
-0.326631
],
[
-6.648061,
2.471087,
1.73565
],
[
-0.592262,
-1.296877,
-0.037783
],
[
-1.096701,
-0.490688,
-0.787577
],
[
-... | [] | null | null | null | null | null | null | 11.215925 | 2.846751 | null | CO_4895933105395218914839001 | 4895933105395218914839001216855498669131423512018426171678197395825897838468331217210591916970548515355574167625351668634243188079410641482760198587792037 | 503304089319486998109659997506001217023177821582780565676032400450834284018722535024268665232912197956710036223310954938665760911724310696271562803489741 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08919,
3.12798,
-0.2891
],
[
0.37877,
7.45636,
1.20143
],
[
3.8824,
3.96907,
2.94748
],
[
4.9004,
5.42628,
0.22988
],
[
-0.13012,
-0.39422,
9.76825
],
[
0.26627,
8.81251,
6.485
],
[
8.90627,
5.45891,
-0.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_362"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2428696559671249345413752 | 2428696559671249345413752416132799147449874817155612173733753244996921481394522985090363360660105891676335607244762994262689560070472457081765262397854346 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.514475 | [
[
-3.655668,
-4.969365,
0.288525
],
[
1.784869,
0.193433,
3.30675
],
[
-2.572981,
-2.088481,
-2.028619
],
[
-1.772535,
1.649223,
0.170328
],
[
-2.149301,
-1.602393,
-1.654691
],
[
-0.518199,
-2.713012,
0.81826
],
[
0... | [] | null | null | null | null | null | null | 6.745049 | 3.092422 | null | CO_9616492322826235796727534 | 9616492322826235796727534456521957983097060739047518752764660293393702304307796283702937118684518395129599615188282432371957509710667021330616431899398766 | 11110740528945901018112495315173869079983550156635228879232738005669414057298808831551374520554098409996353544236851678087458919179389263996684608561903394 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34607,
3.69612,
-0.19288
],
[
0.88591,
7.65602,
0.48079
],
[
4.38527,
4.10541,
2.6231
],
[
4.91637,
5.75896,
0.0577
],
[
0.35755,
-0.32591,
9.09907
],
[
-0.21698,
9.12157,
5.61469
],
[
8.63389,
5.12899,
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_5494"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2435303533841670999258270 | 2435303533841670999258270247181803499964526169684190272512571272392780722313601779146179192648253733485191237117812837835839243497438049085628692472534793 | 2025-04-16T18:44:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.911166 | [
[
-1.819883,
3.908245,
1.489438
],
[
-0.673587,
-1.082775,
-4.206303
],
[
-3.790533,
4.017995,
-0.292284
],
[
0.651218,
-1.741285,
-3.41731
],
[
-0.550672,
-0.70314,
2.72288
],
[
1.293338,
0.476688,
-0.336735
],
[
-4... | [] | null | null | null | null | null | null | 8.988819 | 2.754104 | null | CO_1283632711125897726880009 | 1283632711125897726880009116250743681897575058946915706261702961815586368107032780310206528991902675392270575033324618139660526172046708505087886075338533 | 8442926227290498092148063339617168452822097592894307520012847370513794114306710505532601142145585512823282341825197972249078454268890563663498326984950434 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.34293,
2.86792,
9.39455
],
[
0.09996,
7.45271,
1.29546
],
[
3.92457,
3.9963,
2.89309
],
[
4.51804,
5.75298,
0.31137
],
[
-0.3314,
-0.46008,
9.50822
],
[
-0.14203,
8.87881,
6.06857
],
[
8.79824,
5.60199,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_507"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2396569096095460961776436 | 2396569096095460961776436028621256063286863639260451466226284742746834893969947984122103820672767441525096406970354885291762037089334270433483470428205556 | 2025-04-16T18:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.938226 | [
[
-3.344844,
2.756491,
3.645438
],
[
-1.124018,
2.782677,
1.675381
],
[
0.519794,
-2.531591,
2.512894
],
[
-0.141715,
-2.472488,
-0.371415
],
[
3.849464,
-3.106289,
0.474181
],
[
-4.050826,
-0.585546,
-0.671122
],
[
... | [] | null | null | null | null | null | null | 10.37402 | 3.14257 | null | CO_5375003964249124759405842 | 5375003964249124759405842820213119733325584733516756798971460838840144807253266058061891881264307230786799372657892864736856147375070979202542504866741873 | 7695366091519808468590291465147851431879936275388995563617485437846083019362996685445388062091393542921263103860452459529988280403295027066126451805945028 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0086,
2.96307,
9.19342
],
[
0.67417,
7.88271,
0.33206
],
[
4.43273,
4.25131,
2.4379
],
[
5.14939,
5.60236,
-0.12632
],
[
-0.13516,
0.04528,
8.96416
],
[
0.06697,
9.17595,
5.57231
],
[
8.57163,
5.31446,
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_9172"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2397814125935093292090464 | 2397814125935093292090464333929206595699368548585787676036433251577695155494529591915312716336126818688516761443475062097045174748868971164470522546621635 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.530817 | [
[
-0.04293,
2.476654,
-2.007548
],
[
-1.922957,
0.851899,
-0.583509
],
[
1.197544,
0.145551,
-1.057222
],
[
3.3304,
-0.438646,
-2.889311
],
[
0.269558,
-2.223135,
1.226063
],
[
0.97972,
-1.472071,
1.750935
],
[
-1.10... | [] | null | null | null | null | null | null | 8.116626 | 3.111768 | null | CO_1095556028536415511856216 | 10955560285364155118562169666379505758623965922703250244096869893685243701876054526854147476617791293405508924234877679008834113344043222154786009279144068 | 7148512941626018563857335485399462373645643332862461745840751507895342889156280228839830334357267527183399476692387119674217737843429462195686418968409598 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17895,
2.68704,
9.10428
],
[
1.25912,
7.41907,
0.41182
],
[
4.56243,
3.96683,
2.74787
],
[
5.36147,
5.45023,
0.18839
],
[
0.13611,
9.14273,
8.39127
],
[
0.23552,
8.72635,
5.39793
],
[
9.13617,
4.73485,
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_1261"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2396751218505470864137744 | 2396751218505470864137744206991993065904602304914970668215704520289027496469534841685161509453744870491522908222578428279777769933576322498717218035819740 | 2025-04-16T20:28:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.367924 | [
[
-0.257575,
-0.722788,
3.863035
],
[
1.66949,
1.041046,
-3.409184
],
[
-0.390595,
-1.41179,
1.818757
],
[
0.44126,
-2.624508,
-0.440227
],
[
1.697901,
5.213594,
-2.799833
],
[
-1.318249,
2.922272,
0.466831
],
[
-0.1... | [] | null | null | null | null | null | null | 8.340886 | 2.925238 | null | CO_6020554063719054970103005 | 6020554063719054970103005353518394809938524129994694974372987595956662654044158941898361377724743654399886787114882887615308268054992406507863408009263713 | 10749202900729337867790707646763272262630349498787251035978698487840175450424160025735520223011107507019109831065748150404013962744759571304165655693438278 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92488,
3.48946,
-0.35965
],
[
0.12505,
7.61599,
0.93893
],
[
3.85182,
4.06576,
2.88992
],
[
4.55261,
5.75102,
0.32574
],
[
9.55868,
-0.48209,
9.05143
],
[
0.00189,
8.88287,
6.04233
],
[
8.64902,
5.53462,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4046"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2407275954109169601746042 | 2407275954109169601746042457280774758449759147990177916807161261154133891418411461186316411913397217237536612907129617765642787147399839040317115692217356 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.741159 | [
[
1.34976,
2.747789,
-0.061873
],
[
-2.934109,
2.400729,
-0.580834
],
[
-1.642085,
2.539047,
-2.3751
],
[
-0.868448,
-0.903266,
1.33186
],
[
-0.651578,
-0.257874,
2.093897
],
[
1.432355,
0.691295,
-1.424627
],
[
-1.4... | [] | null | null | null | null | null | null | 7.486182 | 2.434484 | null | CO_8546587293040510707951387 | 8546587293040510707951387981376032026322382924219107965427178088717419166898348296043984698144217899611608899757296620934477206514796374137785237713105858 | 10233442313857044341149695600937877450835061311161018794693271395372146675933462666015247409777059100223393570093902256150600629659257016789733936791877005 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.91944,
3.14802,
-0.16008
],
[
0.3532,
7.14608,
1.18456
],
[
3.87598,
3.92215,
3.07104
],
[
4.55418,
5.44916,
0.26087
],
[
-0.24583,
9.03149,
9.14667
],
[
9.5283,
8.69934,
6.17039
],
[
8.55129,
5.45091,
-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_2892"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2408336424560579833773687 | 2408336424560579833773687858367481096590636417614359711604923020974214208999893615024308789219634849174689841814918390703222929972182278352307761571237212 | 2025-04-16T17:49:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.559339 | [
[
1.0656,
-0.711253,
-0.37424
],
[
1.496381,
2.840911,
-1.587432
],
[
0.341673,
-0.090387,
-2.701218
],
[
0.273532,
0.581735,
2.963117
],
[
-1.97146,
-2.017428,
-2.480666
],
[
-2.478712,
2.67756,
-1.995691
],
[
-1.32... | [] | null | null | null | null | null | null | 7.291029 | 2.928111 | null | CO_1156486851174142551659917 | 11564868511741425516599173320234000113263684651378940618598831169396883418091617685744453850125370562791683411011981869965989995338560488962183843881214185 | 7843905750142853206689903061316795339912757822402889377832993319564868465695094641495332983023018712309805738458415121674998162388261567347488669522403495 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37698,
3.81687,
-0.47601
],
[
0.89386,
7.89621,
0.91502
],
[
4.28324,
4.31153,
2.65498
],
[
5.12174,
6.03068,
0.14484
],
[
0.10365,
-0.25593,
9.27459
],
[
0.13368,
8.94117,
5.92513
],
[
8.83285,
5.42836,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7533"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2411938609495011599663609 | 2411938609495011599663609430306390420416773021460183177181357157605316429827965218505621092245275697602237583848618536406913771743917843225947685422422475 | 2025-04-16T18:04:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.555704 | [
[
-0.870084,
-1.136151,
0.198669
],
[
-0.661267,
-1.160811,
-0.408428
],
[
-1.917363,
1.142528,
-3.380101
],
[
-2.327331,
-0.876317,
1.78073
],
[
1.063011,
3.526476,
-2.614172
],
[
-1.89668,
1.749079,
-1.106256
],
[
... | [] | null | null | null | null | null | null | 6.155056 | 2.963477 | null | CO_1794851529372953312216122 | 179485152937295331221612284520761945225136043402237207591522844766959925401206791810456520539831239525189444553795642162270335062991173129502715065175949 | 10918818643549536494263760356748845331301864379057183525581619444158728463061848560980050697611727634551606778978337227859647481156799752849742593125454733 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92325,
3.02829,
-0.34057
],
[
0.23801,
7.32955,
0.7434
],
[
3.93805,
3.58966,
2.8569
],
[
4.76801,
5.27199,
0.15449
],
[
9.37316,
8.77385,
8.46718
],
[
9.56449,
8.4655,
5.443
],
[
8.38673,
4.67794,
9.2387... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9610"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2409100880711105340755914 | 2409100880711105340755914801453891991509288739419325360889942140101419645234589996167913398426238202694141500070499561602312382999250887491788334903430524 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.787337 | [
[
-1.156217,
0.215064,
0.139562
],
[
-0.084521,
0.750703,
0.278018
],
[
-0.522628,
2.65729,
-0.429445
],
[
-0.564485,
-1.858075,
1.972156
],
[
1.471042,
0.449298,
-2.973265
],
[
-3.688834,
1.294729,
0.628091
],
[
3.6... | [] | null | null | null | null | null | null | 6.590856 | 2.833869 | null | CO_7769899554610783128128861 | 7769899554610783128128861929611557141494637468239986541550326228690769414451312859816801475245517847397898304994800214259004262454356366648669090724426489 | 3718054176162456864227961734638630479092498947803993060410927563601422567053141603489943799547584537695077134309837159606147725430203735999913889370736640 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.6121,
2.87003,
-0.26179
],
[
0.89844,
7.24365,
0.80984
],
[
4.49736,
3.6012,
2.75856
],
[
5.23536,
5.1452,
0.23487
],
[
0.15291,
9.03663,
8.80707
],
[
0.36508,
8.62551,
5.80628
],
[
9.2969,
5.07225,
-0.46... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7865"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2416306402227236783092681 | 2416306402227236783092681360633688445054590728867317810201949398249733671081372938619796790790689655792118256881234346038257546450890943659899300073855657 | 2025-04-16T16:33:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.980162 | [
[
-0.513755,
-2.293011,
0.974229
],
[
0.54422,
-1.382347,
0.259034
],
[
-2.555057,
-0.323455,
0.573395
],
[
-1.095019,
1.625615,
-0.06629
],
[
-0.989198,
2.246741,
-3.831909
],
[
2.125967,
-6.235244,
5.0344
],
[
1.08... | [] | null | null | null | null | null | null | 10.313399 | 3.105834 | null | CO_5653365421236520291386072 | 5653365421236520291386072978468569289099090358843189996789193300677075354117527826406554302701000671720115086988349325887137404892055587764747375794042136 | 10361001757789441657305218408645548858714147090850306667836316738073241018781077441808946904866026707616288835591021367443235829950361466427283091296932170 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9218,
3.53921,
-0.34321
],
[
0.44263,
7.35957,
0.57928
],
[
3.96911,
4.18172,
2.62409
],
[
4.51837,
5.55386,
0.14708
],
[
-0.42733,
9.05522,
8.77542
],
[
9.64827,
8.68152,
5.29729
],
[
8.32366,
4.86997,
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_7041"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2416553544810281271810480 | 2416553544810281271810480479526071729381667226535725154722598694859883489155372498900282579548256427217065119004335888479889648183278898329370621263961422 | 2025-04-16T16:54:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.50473 | [
[
-0.206814,
-2.428576,
-1.487911
],
[
0.291337,
2.504106,
-3.50114
],
[
4.166135,
-1.976311,
0.561095
],
[
3.358773,
2.389603,
1.255575
],
[
0.888765,
2.664698,
-0.642064
],
[
-5.708777,
4.795912,
-2.206182
],
[
-1.... | [] | null | null | null | null | null | null | 7.775484 | 2.777528 | null | CO_1264652858966805377912396 | 12646528589668053779123966552905238409346370154373131298942878769851674218207491620025768283994200338296157826569816575177842466228635382966231968593105630 | 2824994891598757791355503280810279572991527394876167082148692886866922059515503457237433079517576364627632364296020518332251607300249081514792259030677119 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79688,
3.22875,
-0.12295
],
[
0.27888,
7.5338,
1.10868
],
[
3.90172,
4.15906,
2.97205
],
[
4.43963,
5.31845,
0.17782
],
[
9.43693,
-0.41767,
9.30218
],
[
-0.03389,
8.77731,
6.25846
],
[
8.71546,
5.38222,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4079"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2416295099269656579228889 | 2416295099269656579228889037960615829516281377307596333902369426546496435119391527282888208472861352734414821511412447526697959594913525473166631714208419 | 2025-04-16T18:09:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.101999 | [
[
-1.408802,
0.476838,
-1.343947
],
[
-0.95593,
3.034886,
2.98946
],
[
0.042046,
-1.442251,
2.835497
],
[
2.511944,
2.400045,
2.323033
],
[
-3.995949,
0.855917,
-0.971132
],
[
-0.885957,
2.539712,
5.622086
],
[
-2.93... | [] | null | null | null | null | null | null | 8.58795 | 3.272327 | null | CO_3665352862777124065623172 | 3665352862777124065623172157543745323916940685890060543528436927328520681949425045001341663096428447109026505270071334356596090478378227352758598177954332 | 510396612889728153784849751408655815841351783899835344316751820363102814457474118225696879596709035642432885320023627898765059739791081893104983788390895 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34044,
4.05411,
-0.06629
],
[
0.94588,
8.13505,
0.694
],
[
4.02016,
4.50188,
2.83128
],
[
4.82859,
5.97174,
0.44319
],
[
0.30778,
0.1076,
9.30879
],
[
0.14424,
9.32358,
5.83585
],
[
9.32348,
6.18553,
-0.6... | [
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_7576"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2421253795169086236648154 | 2421253795169086236648154938195005649867761148837531693541947628662652457313578152840811188863160945534148545195348401197858423821324602902610692026430614 | 2025-04-16T17:41:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.942773 | [
[
-0.405102,
7.352063,
-4.604969
],
[
-7.064697,
-2.229192,
0.030088
],
[
4.274507,
0.798236,
-2.413434
],
[
2.278156,
-3.196201,
2.376054
],
[
2.902402,
3.775986,
0.618119
],
[
4.828247,
-0.993511,
1.103647
],
[
1.1... | [] | null | null | null | null | null | null | 8.684623 | 3.123829 | null | CO_1293876175429162578160774 | 12938761754291625781607749473557736760643415440387530372432237688847373680640422917806661544479645770530498564810944823079513443084518326874096794647943347 | 11648391654741494537026953348981747124084620834903494116285828073151951986372315568335429244702140585972685086231490610007883456757433837254572541462289619 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09041,
2.86457,
9.36896
],
[
1.16356,
7.63127,
0.51124
],
[
4.16959,
4.04911,
2.71599
],
[
5.13857,
5.77587,
0.14078
],
[
-0.07847,
9.07734,
8.43832
],
[
-0.08766,
8.82137,
5.47737
],
[
8.82432,
5.0748,
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_9333"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2422559702377934753941080 | 2422559702377934753941080357646698754271897626329256790279523936744800702316623306383248836500246820317025989115090222435567167304064408320309193202263838 | 2025-04-16T19:03:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.973456 | [
[
-4.723931,
-1.294416,
1.518439
],
[
1.824571,
-2.904066,
1.762752
],
[
2.715474,
-0.144262,
3.488896
],
[
1.201178,
-0.117471,
-0.315083
],
[
1.733731,
0.73987,
4.323094
],
[
-0.971613,
-1.91175,
-2.043831
],
[
3.0... | [] | null | null | null | null | null | null | 6.673823 | 3.144517 | null | CO_8915046981284435505650453 | 8915046981284435505650453508876138282620249131858301123529412177538568641720640268198558094673966085636190718174711158118372428941145532730218624797253300 | 7322865112218487684702938441242251162385285153726116437943479753426439487214149994501705347607342531004241779030237477284164388366112458867039774125433573 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21591,
3.20134,
-0.13112
],
[
0.86981,
7.31696,
1.19854
],
[
4.10666,
3.90536,
2.86902
],
[
4.85469,
5.47387,
0.52522
],
[
0.03823,
8.97872,
8.95846
],
[
0.18505,
8.64965,
6.27517
],
[
9.01498,
5.2804,
-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_9496"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2431024916836817768364364 | 2431024916836817768364364099063851795262362713561033423278638674851017145292639567187314746263352771110923541644498263078995587268295099312565965135037198 | 2025-04-16T20:16:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.016823 | [
[
3.113131,
-2.894171,
-0.432958
],
[
-1.17546,
2.031211,
0.908426
],
[
2.079082,
-2.488262,
-1.796276
],
[
3.321472,
2.398983,
-1.991831
],
[
0.364853,
-2.33735,
2.923022
],
[
-1.517946,
-1.242563,
-1.463128
],
[
0.... | [] | null | null | null | null | null | null | 7.325603 | 3.135539 | null | CO_1095431443296983733170930 | 10954314432969837331709301627498038766646964744129086515801476296504508050801783189907515459493552657060106795297944313719716713415126290175340702270426238 | 11131659762727101946064004373664856778404691638912499142309272854851695914305854836657743409706025619803273203516694079402337515332322718097913833347390662 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02372,
2.37009,
9.40499
],
[
0.70669,
7.29687,
0.57149
],
[
4.34411,
3.79358,
2.72979
],
[
5.25206,
5.02603,
-0.05032
],
[
-0.07086,
9.02642,
8.32682
],
[
-0.22596,
8.70504,
5.60845
],
[
8.84693,
4.58621,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8482"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9035667901340397273800658 | 9035667901340397273800658564703811755142488809351080339531439856314148597768642821548740706018956981493020549120554557388583311989625780745064218745474669 | 2025-04-16T16:46:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.839191 | [
[
-0.582419,
1.835742,
0.671311
],
[
-2.487433,
-1.051216,
-0.826006
],
[
-1.386522,
5.192014,
2.791793
],
[
2.456495,
-2.089205,
1.130067
],
[
2.823332,
0.199891,
-0.375456
],
[
-4.368541,
1.945774,
-0.684623
],
[
0... | [] | null | null | null | null | null | null | 9.658634 | 3.174947 | null | CO_6365273104403173882215639 | 6365273104403173882215639968740809801157629344551869969857557829257961719749019621911093405703319282413970195111951353098444806709162731676116836117807281 | 6764839452744378463230921174426215227787023094937844130818306160258296750651414672236735822800475015423253139499679110549018608093177156344815022017815022 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76941,
2.9758,
9.08244
],
[
0.57877,
7.97152,
0.26176
],
[
4.16742,
3.9163,
2.40376
],
[
4.89935,
5.53651,
-0.17574
],
[
0.05461,
0.03242,
8.86329
],
[
0.20354,
9.14507,
5.37475
],
[
8.49467,
5.43508,
8.5... | [
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_9190"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9035220772118483130222824 | 9035220772118483130222824282091775917322760034334988737788656028106071804404121255403920693966376647119923257712341000346029064094629944995116456295898024 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.060216 | [
[
2.641701,
0.200082,
0.007739
],
[
3.1286,
8.325798,
-0.286599
],
[
-1.78917,
0.724997,
-1.692508
],
[
0.64567,
-0.178943,
-3.716621
],
[
1.296469,
-0.459418,
0.520914
],
[
-0.149674,
-2.726152,
-0.320269
],
[
-2.27... | [] | null | null | null | null | null | null | 8.898831 | 2.773449 | null | CO_1324310231227626776336808 | 13243102312276267763368086637523488446671053856496463448098226688920723832049390571777282205912139883187702409170903540964257375822026235591800110431296996 | 11411507108698559193519754238838163025092544854438004495302104323980098871442280954354446463021810939804208604809865234609072822107695322014373454673713151 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69193,
3.10589,
9.21762
],
[
0.88087,
7.75584,
0.80875
],
[
4.13242,
4.34324,
2.74032
],
[
5.05796,
5.99629,
0.22469
],
[
0.11699,
-0.3581,
8.87437
],
[
9.69755,
9.19027,
5.25799
],
[
9.00078,
5.27211,
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_5140"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9039589413014767176179524 | 90395894130147671761795241694707130561910676189125600091531707080924679864427456884899133401164086937092208924956251266434199390129554727610751814772316 | 2025-04-16T18:22:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.58242 | [
[
-7.234035,
-1.877956,
3.523056
],
[
-1.413005,
0.216481,
-1.58727
],
[
-1.207168,
0.112852,
1.306853
],
[
2.283102,
0.995048,
-5.653292
],
[
1.898256,
-1.922318,
1.630247
],
[
1.21009,
-3.382169,
0.21826
],
[
0.582... | [] | null | null | null | null | null | null | 8.26256 | 3.113177 | null | CO_5632660673302771631317637 | 563266067330277163131763798082428023287259240682458389858451191093261101697451774815940969784934429126117506675355411854751579684904834653892044623146854 | 8530891836619433130882438712576308484930979743697424290576461541166615172495632644088696943103135625076530110496887089627321148631833955564568450738696178 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14872,
2.75278,
-0.27284
],
[
0.53921,
6.96916,
0.81846
],
[
3.92534,
3.61328,
2.7829
],
[
4.60146,
4.992,
0.40992
],
[
-0.01262,
8.91406,
8.8506
],
[
-0.14198,
8.58496,
5.937
],
[
8.68694,
4.72277,
-0.48... | [
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_8947"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9046748488858262589028007 | 9046748488858262589028007631081759188028158860913719885200020850985276090823391298429765094162573535060491934830387988539532249819074804272343334838355717 | 2025-04-16T15:09:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.021865 | [
[
-2.148772,
-0.603475,
-0.564905
],
[
2.153163,
4.404951,
0.678447
],
[
4.309188,
-5.376636,
4.053983
],
[
2.456868,
-0.133907,
1.956007
],
[
1.506215,
-1.028662,
-0.847739
],
[
2.72788,
1.809157,
2.738622
],
[
0.27... | [] | null | null | null | null | null | null | 7.994504 | 2.61434 | null | CO_5615028853168699766561648 | 5615028853168699766561648157049478173611490054017547466492185164003260071200732614223422932134556287164426208057028442118539914222709931905768831362072888 | 13301481920964085806039120036237081296733724605782342850863648815953265450560475849249425128410259999487548170797556802504804898234568029629421773775353844 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69742,
3.2447,
-0.00688
],
[
0.05315,
7.32433,
1.21366
],
[
3.66864,
4.28009,
3.09167
],
[
4.29384,
5.35337,
0.38449
],
[
9.26876,
-0.53281,
9.50808
],
[
9.44911,
9.18121,
5.99059
],
[
8.46944,
5.42775,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_415"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9043565209947762336108606 | 9043565209947762336108606605938422638615635516498572827068974704323490483509613231373734311460890174419888991796264105353611749067522006113146008270858141 | 2025-04-16T17:48:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.196607 | [
[
-2.43844,
2.358019,
2.956066
],
[
-0.256782,
2.429411,
-1.843339
],
[
2.058196,
1.370374,
4.861622
],
[
3.496773,
-0.800393,
-0.239468
],
[
-1.578061,
-2.189633,
-1.598335
],
[
-0.833771,
-1.567878,
0.37419
],
[
1.... | [] | null | null | null | null | null | null | 5.582815 | 2.712643 | null | CO_8986173058691193830052278 | 8986173058691193830052278781734023153917109864517586028223087318359501396556236493496236087405144588199172041527738189646954214925228054730479732930926078 | 3851832927006503180300423528235132684281834413845074420711284881848898708766658676351840434603683783611579963567184375575156237423373294626862599583835721 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24139,
2.86947,
8.77663
],
[
1.50118,
7.64018,
0.05664
],
[
4.49326,
4.16183,
2.42903
],
[
5.42611,
5.70548,
-0.13099
],
[
0.57614,
-0.13367,
8.54094
],
[
0.51848,
8.99807,
5.14325
],
[
9.29535,
4.91298,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_145"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9043846981858411791926275 | 9043846981858411791926275580898656054348781178755746804723391275039102329124817637404110395637944371607649224654576113905685981560941500471028350470460355 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.963009 | [
[
4.273699,
0.387776,
2.314782
],
[
-1.116228,
-2.166314,
1.008747
],
[
4.474497,
0.142499,
1.209773
],
[
-1.332318,
3.649072,
0.858592
],
[
-2.227558,
-0.367969,
-4.247507
],
[
0.86156,
-1.130138,
-0.892789
],
[
-2.... | [] | null | null | null | null | null | null | 7.021838 | 3.077982 | null | CO_1025389610952292081002241 | 10253896109522920810022417359617564033308953730849951057572503552475453584536738191066165897105659772222734082044671328604990015263498004989122665966845262 | 3362528153922090222868025768481398035162332432471560979599665185427577527426207472086064793708852579949832452846659173694870966479310986200440731204111705 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.3153,
2.227,
9.30588
],
[
0.53122,
7.09128,
1.10597
],
[
3.83864,
3.77546,
2.98377
],
[
4.81189,
4.89678,
0.28408
],
[
9.52922,
8.59176,
8.627
],
[
-0.16419,
8.1342,
6.19129
],
[
8.43775,
4.4802,
9.0041
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8876"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9043677094121131160925166 | 9043677094121131160925166747979644341664684613104550328089059084466941191089445880056224840808622865524683284733756621990857793863122845104053183599324871 | 2025-04-16T16:05:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.54812 | [
[
0.987952,
0.572397,
-0.998636
],
[
2.717028,
1.198255,
-3.272275
],
[
1.122934,
3.885892,
-0.458711
],
[
0.341361,
-3.758021,
-1.651392
],
[
-3.457295,
-1.263047,
-1.49444
],
[
-0.690525,
2.56759,
3.833106
],
[
1.1... | [] | null | null | null | null | null | null | 6.851374 | 2.577524 | null | CO_5131014715725816224658682 | 513101471572581622465868283409432989794345622870157883219468324247067936718391459581330091242277513821351091751966236942226736698117451868191122493658146 | 1511399494084128380605208479164020677073946210527753215606317364338857806523602287571776945026332535285576327813625020841487911954785655407584870076385364 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13373,
3.17799,
-0.27989
],
[
0.5034,
7.31738,
1.16937
],
[
4.11399,
3.89138,
2.80915
],
[
4.85333,
5.47253,
0.21904
],
[
0.28405,
9.0824,
9.02539
],
[
-0.03973,
8.43697,
6.06428
],
[
8.50713,
4.9747,
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_4200"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9047692136776051890050675 | 904769213677605189005067545706263948627832048102846242159319660325632469499702365153356857368085051381868678786575898176811093981394070481280575994029492 | 2025-04-16T17:44:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.81045 | [
[
-2.175439,
-0.942783,
-1.618638
],
[
0.741158,
6.081248,
1.042766
],
[
3.287062,
-0.795906,
-1.329573
],
[
-2.450879,
0.916109,
-1.459448
],
[
1.976768,
3.258013,
-0.544892
],
[
-1.189189,
-0.177651,
2.439408
],
[
... | [] | null | null | null | null | null | null | 6.240417 | 2.871975 | null | CO_1257908261292995273221087 | 12579082612929952732210870410394228653594045206196337646557504441008915664804043356134670186227692619938525992534297671040546279053114421059260036132169618 | 8651723503473492501756602873716984480221621910307736545885936929404279404782750919705934686350143328028097500953555951071938926147718842497341874004723857 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59827,
3.37552,
-0.01953
],
[
1.21439,
7.2499,
0.91253
],
[
4.02348,
4.09278,
2.79527
],
[
5.28463,
5.48044,
0.36684
],
[
0.27283,
-0.44809,
9.59105
],
[
0.25324,
8.77319,
6.25748
],
[
9.28428,
5.67824,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7236"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9047154668820141266316469 | 9047154668820141266316469062845994503980750617440239156008582133356254296321303054057650743718825568334374690455441947996264645558680512215089398526228363 | 2025-04-16T18:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.240626 | [
[
-1.523162,
2.355508,
-1.359929
],
[
-3.187305,
-1.037787,
-0.484309
],
[
-0.700069,
-2.075156,
4.319282
],
[
2.636978,
-0.053669,
-0.674174
],
[
3.581946,
0.707725,
-4.435727
],
[
-1.80816,
1.886873,
-0.920728
],
[
... | [] | null | null | null | null | null | null | 7.457042 | 3.088083 | null | CO_5584757412753456256384471 | 5584757412753456256384471507582467691812085485673123626626813617995618843122342697947835743876596456654077276298637133108259254713157844659730539148528126 | 215451862509952612871298647206406653319733980290765329293894615610500449680895766654467648838483296036595487109382690151148957706530919799281663356376618 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.39884,
3.06299,
9.39658
],
[
1.05445,
7.73511,
-0.04322
],
[
4.52504,
4.21439,
2.46491
],
[
5.39249,
5.68858,
-0.15297
],
[
0.19367,
-0.06848,
8.59051
],
[
0.36286,
8.91345,
5.08897
],
[
8.81774,
5.52645,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4400"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9038156224979711239452913 | 9038156224979711239452913731793852130507817638881308303401301399166165730157836991469207567891873657324298679445354359020338556805515627045578196903356245 | 2025-04-16T17:47:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.201574 | [
[
-0.822652,
-0.742145,
1.851602
],
[
0.070188,
1.084353,
2.895187
],
[
1.025298,
-0.540063,
2.296001
],
[
-0.693898,
2.826106,
-2.360545
],
[
2.677088,
0.762286,
-0.65211
],
[
-2.754301,
1.979239,
-1.148534
],
[
0.3... | [] | null | null | null | null | null | null | 9.222744 | 3.050283 | null | CO_1069358737800642819895436 | 10693587378006428198954369391161534858821109148674693260678886573502931066508944633793969412585797400567043329576673718479664020267352139453692170263810465 | 5608728329031883544987871987853353524038950050318370829804438453965877869147239058862302591246313995564643439318956712611416654906390370110791986500835270 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19985,
3.00222,
-0.22262
],
[
0.39376,
7.38688,
0.8958
],
[
3.98664,
3.81273,
2.72572
],
[
4.75315,
5.11165,
0.22071
],
[
9.52935,
9.14697,
8.60934
],
[
0.08442,
8.58419,
6.19186
],
[
8.45298,
4.70209,
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_5230"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9016109199440765154194077 | 9016109199440765154194077768051814836586401871029464894925390418816485944894492548751307205365358140141968044603362911560383724308736753884573712815832727 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.785086 | [
[
-2.582599,
3.468936,
-3.554191
],
[
2.049894,
1.326323,
-1.656604
],
[
1.421478,
0.708672,
-4.03903
],
[
0.104724,
-3.539436,
1.961648
],
[
0.18196,
-0.456297,
-0.754713
],
[
3.887986,
0.894895,
0.468278
],
[
-3.43... | [] | null | null | null | null | null | null | 8.668332 | 2.937581 | null | CO_5978887139801124984458797 | 5978887139801124984458797873789053436741516878968184767677218168392670845457275543663472978796652606484641776336080272119787108260079556653587826436022407 | 11771012228045487090564449179476838815925565298931302222730076173763949142288254273085784659764371305706380413358781242363634409647797352496715338183654005 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93437,
2.80838,
9.22183
],
[
0.72033,
7.63607,
0.48548
],
[
3.89075,
4.05278,
2.76024
],
[
4.99137,
5.51086,
0.0265
],
[
0.44449,
-0.457,
8.77637
],
[
9.65659,
8.7781,
5.20107
],
[
8.66912,
5.12567,
8.707... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8540"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9002528759190413957680538 | 9002528759190413957680538269030255065493543477596350195508541087917576727335718778715379998396434828200119518951021313254216650940715523703569603021306035 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.647938 | [
[
-3.104438,
0.748416,
-2.197553
],
[
1.02864,
-0.238517,
-6.457731
],
[
-1.889952,
-0.456384,
1.816355
],
[
2.964273,
-1.793343,
0.975324
],
[
-0.293699,
2.474499,
2.875612
],
[
-0.375135,
3.228937,
0.979263
],
[
2.... | [] | null | null | null | null | null | null | 7.46334 | 3.10805 | null | CO_9152806609046412755216859 | 9152806609046412755216859588887022935185871218765414566120902996541169337628396209624922912717358609713987176633443884453666165487900642402748809312875432 | 10657717778153407308434319219661387640099430814146225225857671380431449313672051134682216664623411110512174243422075277887119867667289278826800640493792911 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93477,
2.96035,
-0.063
],
[
0.63458,
7.17893,
1.33735
],
[
3.95958,
3.83147,
2.96028
],
[
4.53412,
5.24446,
0.39845
],
[
-0.22298,
8.90041,
9.06901
],
[
0.07771,
8.46362,
6.28777
],
[
8.73823,
5.00597,
-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_4752"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9002963888528896373274937 | 9002963888528896373274937587289620346625083567977033766710337807618656262151203067360400902899298165194508482684650828488485722490014425091430706606810043 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.671217 | [
[
-0.087166,
3.415157,
0.025425
],
[
-0.624259,
2.240242,
1.767654
],
[
0.895615,
-2.29612,
-4.207028
],
[
1.755842,
-0.91272,
0.145189
],
[
-2.058566,
-0.882083,
-0.93361
],
[
1.327495,
0.933553,
2.310765
],
[
-0.64... | [] | null | null | null | null | null | null | 5.614007 | 2.708195 | null | CO_4529208705108040143366945 | 4529208705108040143366945643969028900722046809852350204186868855617303491826507076561388535793405501318735123011216109852548347310719966026841592104543418 | 955803256368224329315567420001090604776557883498556508496150362166407474241577795765718031722598268745408184387730535135267274944877809618773324932862655 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15496,
3.10284,
9.23452
],
[
1.39812,
7.98654,
-0.29503
],
[
4.46657,
4.50447,
2.598
],
[
5.27195,
5.9812,
0.05997
],
[
0.51302,
0.09667,
8.57155
],
[
0.44672,
9.2675,
5.05197
],
[
9.07763,
5.44014,
8.847... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1426"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9015033503504578223510075 | 9015033503504578223510075578382574587340563046535090675398270568990905596327572254364207058938079752227479020299343733743737061697774326509310503635963290 | 2025-04-16T20:22:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.028613 | [
[
1.260439,
2.362804,
0.719501
],
[
-5.006024,
-3.149043,
-0.045298
],
[
-0.052723,
-1.638648,
2.544114
],
[
2.428564,
0.772322,
-1.995137
],
[
-1.845176,
3.475243,
-3.054388
],
[
-0.235607,
-3.042973,
-2.230176
],
[
... | [] | null | null | null | null | null | null | 8.750124 | 2.915454 | null | CO_1163094567169298257551646 | 11630945671692982575516469627385543268066091535272802730918109231808459640996426052049848375172036741567258469743251302607776944040274416682596322859329880 | 4631971283041715329822609199124985338646176907991106294626889891530808439690346237363642233468228449021363750701038243798347390997867686412054812358858664 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0654,
3.09116,
9.07161
],
[
1.28418,
7.83434,
0.2378
],
[
4.4549,
4.41273,
2.77793
],
[
5.33062,
5.80944,
0.24492
],
[
0.40669,
-0.28872,
8.89143
],
[
0.16938,
9.14894,
5.54892
],
[
8.81536,
5.28685,
8.53... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2533"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9018280446794394222317553 | 9018280446794394222317553233110246033470213759796149402068810022863079421108871908773293566290160086113245956068281183247656916332746251986753102439954336 | 2025-04-16T16:00:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.898627 | [
[
-1.576611,
-0.087348,
0.964508
],
[
0.63743,
2.890923,
-1.67662
],
[
1.588379,
0.839565,
-0.432304
],
[
-1.792693,
-2.821999,
-1.280549
],
[
-4.999084,
-0.851506,
4.472722
],
[
-1.73998,
-2.638715,
-0.814353
],
[
-... | [] | null | null | null | null | null | null | 6.761741 | 2.789045 | null | CO_7898370914564803930766037 | 789837091456480393076603745828059076845043556665079484569397811000711342931285988393801402784070171492914141790290640898971843858842534569072057534911283 | 6127580302629169604446618902395848937412825953024127138904120020391150559591033302274532372824487895890045818029930810659488042368291401508644670379511139 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08412,
3.65203,
-0.34122
],
[
0.18343,
7.74769,
0.78689
],
[
3.88677,
4.13195,
2.67948
],
[
4.80224,
5.73156,
-0.04491
],
[
-0.18546,
0.08102,
9.4064
],
[
0.13818,
9.1724,
6.21145
],
[
8.48497,
5.35349,
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_7656"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9023001822840431763528821 | 9023001822840431763528821917410609496888017755512844584664066833166138201503206621651062514120260312698364136765549503439035291565904592349836582252672645 | 2025-04-16T15:44:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.977277 | [
[
-3.023706,
-0.290046,
4.089931
],
[
-1.321641,
2.514571,
-1.316915
],
[
0.921805,
1.982321,
-4.690752
],
[
1.211546,
-1.665132,
4.860439
],
[
0.783679,
-3.91446,
2.756275
],
[
-1.610089,
-0.655898,
-2.260232
],
[
2... | [] | null | null | null | null | null | null | 6.780869 | 2.561494 | null | CO_1059549181586845748294425 | 10595491815868457482944258173133716572615185503191117382016135076968354486171100549297301262903441464721801439567247021026476777083989628943056247821571693 | 9798578899726397450116071327661389293963303011896189160922132275436995756214899691504803883299414021251038948849415424563380442556956820949173047599613344 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99417,
3.25984,
9.07536
],
[
1.30426,
7.75344,
0.22963
],
[
4.11979,
4.29797,
2.71279
],
[
5.06342,
5.96081,
0.05327
],
[
0.50244,
-0.17085,
8.61165
],
[
0.16201,
9.12535,
5.32007
],
[
8.91725,
5.46347,
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_4440"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9029729679832827534150466 | 9029729679832827534150466842852574852266551410695619974267362521709542125148650554038568326553269428458491221039589278460033986629633704047046613851259688 | 2025-04-16T18:26:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.861858 | [
[
5.672074,
-6.530218,
0.318258
],
[
1.617218,
1.111609,
-1.167965
],
[
-0.966973,
-0.031217,
2.066852
],
[
-1.573149,
1.354071,
0.169278
],
[
2.165294,
1.98018,
1.922062
],
[
2.081526,
-0.492625,
-1.827263
],
[
-0.8... | [] | null | null | null | null | null | null | 8.655487 | 2.756022 | null | CO_1223689145818977687524363 | 12236891458189776875243633931197085659977384606863718739627528036697463094872815397703989518812441005101786419140048080313887692874485619620494205936115307 | 3011128371895384366984451510190943563203956554552084977273139203993638896415204467913493812881287012266256828529313807185092131171815096133506735885502902 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2279,
3.11979,
9.32891
],
[
1.44804,
7.58989,
0.38319
],
[
4.75401,
4.32184,
2.72826
],
[
5.51579,
5.81399,
0.18042
],
[
0.71704,
9.13279,
7.96108
],
[
0.00469,
8.87991,
5.32605
],
[
9.19069,
5.01643,
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_659"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9011237617862770716269641 | 9011237617862770716269641508192905880500634978603574764321969917007428322521041663590649662541039192143062074835358281613640077736666800495057401785562485 | 2025-04-16T17:58:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.988018 | [
[
0.184877,
1.485508,
-2.644474
],
[
-1.910255,
-2.013971,
0.937005
],
[
-0.04351,
-2.219878,
3.855855
],
[
4.016858,
-0.882593,
-2.075308
],
[
2.77598,
-1.77096,
0.978639
],
[
-1.837257,
-0.663736,
-1.265792
],
[
2.... | [] | null | null | null | null | null | null | 6.756258 | 2.870437 | null | CO_1009061120683440633677492 | 10090611206834406336774925905833934965579294720324159609100178153589975532951184106304908418139451902235548027891288636465923943686379222124895513237131293 | 3770704811164759251433682405064279115981622793163175741609535689364724957191677536679776444991522262453568203638343970787272600734839031690366555191677635 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55079,
3.65387,
-0.25058
],
[
1.34124,
7.69755,
0.46074
],
[
4.31362,
4.11855,
2.70978
],
[
5.00439,
5.80783,
0.31389
],
[
0.51894,
-0.35239,
8.88966
],
[
0.20673,
8.71799,
5.68827
],
[
8.86978,
5.24939,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_626"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9004329300282261703525132 | 9004329300282261703525132653422689922288759638414773958971183179623489528820806738613451935801038184699231674083511237867464391220914445095962120209029030 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.061015 | [
[
4.751843,
-0.151374,
-1.761863
],
[
-1.863947,
0.425195,
0.719062
],
[
-0.801804,
0.804332,
0.929938
],
[
-0.007799,
0.577133,
-1.358483
],
[
3.537405,
3.024787,
3.58751
],
[
-1.419381,
-1.2894,
-2.940009
],
[
0.01... | [] | null | null | null | null | null | null | 7.754303 | 2.862286 | null | CO_5668046719067654400521287 | 5668046719067654400521287438190636338523399306840151385329407560627902822744491846416588097982939158047575072103243989578222083604366265348025535812792009 | 536086347297252472081383764297884425418947660557806287857439759285440494828784481441224405816303062228738890129752630997044233790078777233314986656591435 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.66988,
2.91886,
9.13707
],
[
0.66906,
8.05131,
0.16676
],
[
4.18366,
4.18071,
2.48914
],
[
4.86696,
5.47655,
-0.1853
],
[
-0.02547,
0.07671,
8.67043
],
[
0.1442,
9.39005,
5.41512
],
[
8.51509,
5.2652,
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_8089"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9021240546556446649161441 | 9021240546556446649161441450043655628011424870484575253250474168909560226373627872680055110399479166682605863636318321400102270827489269232533857148336355 | 2025-04-16T21:21:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.905917 | [
[
-0.859088,
0.760221,
0.758188
],
[
-1.454757,
-1.812546,
-4.924808
],
[
-2.975184,
0.991459,
1.880898
],
[
1.891861,
-1.094453,
-0.115671
],
[
2.17502,
0.366189,
-0.506742
],
[
4.864246,
3.22891,
-0.57781
],
[
1.50... | [] | null | null | null | null | null | null | 7.900038 | 2.771352 | null | CO_8442367911646732895553015 | 8442367911646732895553015731758221405713335058166361871255248993178070601811632840810625713934571096218470684890034473784604064484103730694835549005787869 | 5524422588628937385409598377531358206809461434509825213217464128200078305676269334387309870501074120898886306922393761137987273933915716973579460693001626 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33024,
3.54899,
-0.15738
],
[
0.97521,
7.69712,
0.65962
],
[
4.45505,
4.03463,
2.5901
],
[
4.88047,
5.76289,
0.12613
],
[
0.23426,
-0.3622,
9.11474
],
[
9.68966,
8.89331,
5.32258
],
[
8.63365,
5.068,
9.24... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5489"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9022086482544941229608826 | 9022086482544941229608826165392584993793378755578071374561637438861312722566891980631719616856795032994232557724791577110804094957117066468988245947379080 | 2025-04-16T16:06:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.145299 | [
[
-2.419351,
1.92087,
-0.307272
],
[
1.018568,
2.526155,
0.869118
],
[
-1.757254,
-4.282501,
2.023882
],
[
2.147687,
-2.415462,
1.992331
],
[
3.532263,
2.037102,
2.658389
],
[
-1.31525,
0.041166,
-0.09657
],
[
2.9383... | [] | null | null | null | null | null | null | 6.006522 | 2.994676 | null | CO_7282674486947832723246649 | 7282674486947832723246649671273241977452200074395134459901679488983107946823473107923163916437628093699251791598971609590560074638052079677150354023005919 | 389543282849803650561281756050079162338143736796709870076884669737367495528307462344144218757763969697657288641853818711909511707963411391072987481517903 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46773,
4.00205,
-0.09734
],
[
0.94737,
7.67475,
1.17205
],
[
4.08052,
4.49144,
2.79993
],
[
5.12406,
6.33884,
0.52763
],
[
0.27042,
-0.51913,
9.59562
],
[
0.18774,
8.99374,
6.19904
],
[
9.34916,
5.91575,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9102"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9014017441303591325730927 | 9014017441303591325730927172248179247748222235209326845954570428803122076737891070403691532515286067610551697534992508442647511666092902540467218237739530 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.475255 | [
[
2.703108,
-4.735251,
-2.452753
],
[
-3.544724,
-5.237839,
1.862268
],
[
3.637165,
2.175287,
0.351435
],
[
2.36515,
1.437271,
1.450424
],
[
1.860705,
1.884056,
-3.879961
],
[
3.4811,
-1.733369,
-5.580978
],
[
3.1834... | [] | null | null | null | null | null | null | 6.802201 | 3.164524 | null | CO_1324074198372369179480912 | 13240741983723691794809129125530718671746614716268192743951193844922908882799867096445922494896659591925542051935594780638953737516764620265849878304539555 | 3937108801692589752526916048221966720301531350995118084394417132702673886628153598128225747529690190969323851011095772178153535181746320182876511332449697 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18229,
3.14024,
9.23884
],
[
1.12108,
7.90522,
0.29451
],
[
4.54422,
4.17896,
2.51216
],
[
5.51185,
5.95319,
0.0619
],
[
0.12926,
-0.36147,
8.7526
],
[
0.23953,
9.09331,
5.40335
],
[
9.10464,
5.0955,
8.58... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2590"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9032665298669041785650825 | 9032665298669041785650825834451750287110967779880890297071520644164148017978687854402851117532892776212124522523018482284019769947448355334332697624557749 | 2025-04-16T16:03:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.163505 | [
[
-2.706793,
-1.582162,
-0.563533
],
[
1.327836,
-3.51483,
0.366655
],
[
-0.008695,
1.726814,
-1.666561
],
[
2.537193,
-0.210716,
0.244428
],
[
-0.640982,
-1.377417,
-0.539508
],
[
0.537565,
4.180632,
0.00924
],
[
-4... | [] | null | null | null | null | null | null | 6.670832 | 2.891199 | null | CO_1044820196022095784630439 | 1044820196022095784630439630283058417792020833276898846616982439684271642653012902075624657331654082810078770929563900589550348171797293649177320518404970 | 2360250017982699432626688266059404959841292075258751112753065266233315451453842113959228555139611147781357167184500851030926574912401976629287270660839627 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43471,
3.35588,
-0.32976
],
[
1.0298,
7.21798,
0.8766
],
[
4.26161,
4.09212,
2.86301
],
[
5.11536,
5.38122,
0.22955
],
[
0.35121,
9.1222,
9.05413
],
[
0.09932,
8.67591,
6.03581
],
[
8.88259,
5.08752,
8.92... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_285"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9032103491925923390361228 | 9032103491925923390361228761573608190635876272445379189420297576204095086467402053878428820520642112699966976755543380468339839625815244485404067827002693 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.080482 | [
[
1.482819,
-0.270614,
-1.457396
],
[
1.285592,
-2.092278,
-0.822622
],
[
2.835872,
-0.269987,
0.105207
],
[
-1.082431,
-2.126039,
1.486847
],
[
-2.885689,
-0.458868,
-4.191441
],
[
1.13188,
-3.485442,
1.200965
],
[
... | [] | null | null | null | null | null | null | 6.335681 | 2.609254 | null | CO_1338422686128645925416663 | 13384226861286459254166634937379303856362071507487140750920609992049400071278291216683778674995562867003704055602410955247500986322168086560969514709392831 | 7856157938774640540568022356888868351201780273588079915148592928054027737879038022069295170489884005242851466896652509038285646281645168684273616961598323 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.57646,
3.29312,
9.32697
],
[
0.47203,
8.07427,
0.48619
],
[
3.80547,
4.55541,
2.76621
],
[
4.75768,
6.10158,
0.2238
],
[
-0.28651,
-0.05446,
9.03408
],
[
-0.27896,
9.23583,
5.49866
],
[
8.61124,
5.33081,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8153"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9032094767996281822148040 | 903209476799628182214804000778422894189628694482695614973459187234467072592568875261604221324453643180028656077533689422759455871756155701416584143437892 | 2025-04-16T17:32:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.491713 | [
[
1.898268,
2.527792,
0.995766
],
[
2.623217,
-0.021897,
3.212125
],
[
-1.616366,
2.244893,
4.835727
],
[
-2.759444,
-1.880121,
-0.432333
],
[
0.6756,
2.40649,
-2.013699
],
[
-0.946288,
-3.255528,
1.518674
],
[
-2.26... | [] | null | null | null | null | null | null | 6.021385 | 2.787267 | null | CO_1794839072295550301362765 | 1794839072295550301362765117152674439897026042099785089703781537709865091395053016300554958927118987137127813080214420440615309113758818109803568097125266 | 6080077836112762823491781184360228813430449462404600903165234503694071551782180046827143253240309020727284914720352456592549186381373220260089764087174034 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71769,
2.86896,
9.22418
],
[
1.10221,
7.74405,
0.33651
],
[
4.33432,
4.16108,
2.6801
],
[
5.20814,
5.70987,
0.14456
],
[
0.18912,
9.2666,
8.31432
],
[
0.26044,
8.89256,
5.39954
],
[
9.01542,
4.92676,
8.99... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4920"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9031110972027581426761327 | 9031110972027581426761327580833855151050263324941664976070714814074575342359916195321714445826377391165440464672002826001920110745028224332236138852225840 | 2025-04-16T17:35:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.310342 | [
[
-2.461962,
-3.221603,
1.552751
],
[
1.428037,
1.330549,
0.591863
],
[
-0.138459,
-2.018902,
-0.20298
],
[
-0.441553,
4.952961,
0.779861
],
[
-3.162459,
-4.311211,
0.674947
],
[
1.949962,
-0.37758,
1.46882
],
[
3.79... | [] | null | null | null | null | null | null | 6.225246 | 3.220094 | null | CO_9361350735729561697373545 | 9361350735729561697373545662126590829933700953317867714925581315467356294659892926337236205879899904717849973293915081452390207827506608107797296730040062 | 524771564042498771144531295731399708656455759177684211304631867895148888916079809376877342759029290052398273192656085329353016380288283258438817773725088 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34797,
3.48669,
-0.2538
],
[
0.64616,
7.43697,
0.74664
],
[
4.19295,
4.07012,
2.93735
],
[
4.99309,
5.41334,
0.25564
],
[
-0.17632,
-0.34764,
9.35579
],
[
0.12422,
8.54947,
5.98516
],
[
8.45907,
5.13099,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5196"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9031236834528537051871294 | 9031236834528537051871294850240655577507039376172707173618577851714936986209379610293718053915380934600955428850879976271958423547597196420272700792879425 | 2025-04-16T16:46:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.025082 | [
[
0.681887,
1.346723,
1.971392
],
[
0.671601,
-3.892653,
0.624669
],
[
3.588423,
3.168722,
-1.891615
],
[
-1.210397,
3.366774,
1.464875
],
[
-2.459949,
-0.848151,
-2.070194
],
[
0.674531,
-0.254612,
1.603845
],
[
1.6... | [] | null | null | null | null | null | null | 6.727267 | 2.956184 | null | CO_6382115981080014795487682 | 6382115981080014795487682169711300597780581620117366968996266485668193734123570296070001787684881360610181597004678527538188609737949338951156434568270341 | 8604631809941547514989589785844677919122680835229379267014583919783606760268786126328604007844887439775590129108214768360807974348302756545784781988612419 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06017,
2.67804,
-0.12605
],
[
0.17906,
7.26476,
1.18432
],
[
3.92564,
3.61683,
3.05781
],
[
4.86343,
5.02579,
0.41989
],
[
-0.44797,
8.99651,
9.29044
],
[
-0.24781,
8.70978,
6.23655
],
[
8.75933,
5.00589,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1684"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2460248461476507094919978 | 2460248461476507094919978287293115899371303710678613830976601275414315832757152592099716065544598236993076655834382833856442990248395423102771900645021344 | 2025-04-16T18:30:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.11505 | [
[
-2.242235,
-1.53424,
-2.231911
],
[
-2.600775,
0.046091,
1.312922
],
[
-1.178081,
3.199544,
2.137373
],
[
1.7842,
-3.264486,
-0.237588
],
[
-3.719094,
1.140546,
-2.991716
],
[
-0.02629,
-4.399679,
4.667424
],
[
1.2... | [] | null | null | null | null | null | null | 6.414259 | 2.938867 | null | CO_1274503339559417456339156 | 12745033395594174563391562380330631606254506448001124139074920614168095284323553243454943625702309343528039630899490341546924369977056261324849047608699531 | 7033091166880228205718963491436094948719140589032827438162399217294620716310909196210903306005973943346330959339414113398226173083164726785849641223530417 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17444,
3.16594,
-0.06208
],
[
0.16423,
7.56096,
1.57989
],
[
3.96266,
3.95914,
2.8241
],
[
4.44346,
5.26133,
0.04837
],
[
9.94462,
0.03491,
-0.10794
],
[
-0.25058,
9.00395,
6.61727
],
[
8.79399,
5.39013,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1092"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2465480791837366566924232 | 246548079183736656692423298283119091546417983416852693948939820665090921223015422306714446603976690053448205877938280966770961842672140681180535679985355 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.282729 | [
[
-1.888868,
-1.818122,
1.545246
],
[
0.626135,
2.418448,
1.551882
],
[
-0.394159,
-4.272005,
-0.935198
],
[
1.008314,
2.91964,
-0.865118
],
[
-0.791226,
-2.053613,
-0.727758
],
[
-1.924707,
5.348689,
3.482425
],
[
-... | [] | null | null | null | null | null | null | 6.666352 | 3.015372 | null | CO_1808943738190822893970521 | 1808943738190822893970521433475447548741355191086128670854487604699888195534314851519182171211519707301768833368586179423632660396937036716674341160907926 | 7720963221927803469317725596669480928997604114301049938301228766257181443745547326727244459082591063385083464964294296505855532575597632412755308250519687 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40013,
3.79118,
-0.43122
],
[
1.07278,
7.86,
0.4338
],
[
4.29619,
4.50187,
2.73512
],
[
5.0069,
5.73847,
0.15127
],
[
0.45805,
-0.22526,
8.84664
],
[
0.17713,
9.019,
5.3025
],
[
8.89777,
5.3574,
8.96381
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2063"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2469498247718294561540118 | 2469498247718294561540118204119728172691049974667390873800771728855047174238088892177253150443954096671298363263711500295620144103750437981033865258708404 | 2025-04-16T16:08:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.820022 | [
[
0.841214,
-2.335672,
0.118477
],
[
2.624498,
0.432126,
-1.621305
],
[
1.104497,
-3.640876,
2.050813
],
[
0.050209,
0.058543,
2.531082
],
[
-0.893883,
0.224852,
0.680311
],
[
-3.407492,
-0.759755,
-3.448652
],
[
3.0... | [] | null | null | null | null | null | null | 7.226672 | 2.701822 | null | CO_2605366139797305077803688 | 2605366139797305077803688613738343052525352507755878487778649573226922934942817712103432054971996599617565152462261471587154991525212898667082342249070999 | 11141408263928744259131349527230314448273140697579310762347994089701488144714616085176702738163267211768383345900789024275760573703816975270100186348202025 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.61011,
3.39815,
-0.36133
],
[
-0.03979,
7.56633,
1.25514
],
[
3.88025,
4.11512,
2.72957
],
[
4.39901,
5.69709,
0.09332
],
[
9.55977,
9.10667,
8.67131
],
[
-0.16486,
8.84552,
6.40705
],
[
8.44534,
5.35035,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7715"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2464075481998095634133238 | 2464075481998095634133238075130977306786467066471325959107229036480478647437416498466448304346269536670955245058224031650425594491502913373365889497427261 | 2025-04-16T15:44:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.764833 | [
[
-0.317381,
0.56295,
0.364467
],
[
-0.386691,
-2.182234,
-0.902877
],
[
-3.088009,
2.583066,
-1.292761
],
[
2.959595,
-1.589502,
2.572298
],
[
-0.760328,
-0.120653,
-3.012452
],
[
-0.097481,
1.985241,
-0.237312
],
[
... | [] | null | null | null | null | null | null | 6.678042 | 2.848395 | null | CO_3250213025386676975067892 | 3250213025386676975067892961724670489110557478358508665369701782848438405682468668466618690554919676741014533975855792607254666385378129786207030672756572 | 1513822010609142846342160608965686705533655921779871336482337685331595053253357618966086731337327456907895062991391925376509430467274910627421587704933190 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01443,
3.3491,
-0.36289
],
[
0.26387,
7.57659,
1.22353
],
[
3.89715,
4.05257,
2.70355
],
[
4.67029,
5.48291,
0.07044
],
[
-0.02519,
9.1132,
9.12148
],
[
0.11214,
8.74278,
6.24145
],
[
8.40301,
5.09663,
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_1585"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2463354476911143979443339 | 246335447691114397944333966734474032789769716784273044834824179456825182079189456999440081289453266329126945961620224921378887837219013463066694366890399 | 2025-04-16T16:45:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.238235 | [
[
4.504194,
-3.610774,
0.062121
],
[
0.441252,
2.299627,
1.290395
],
[
-1.238753,
3.704872,
3.014542
],
[
-0.280904,
2.397094,
-4.07332
],
[
-3.55019,
0.008192,
-3.444579
],
[
-2.745975,
1.652555,
0.434443
],
[
-1.70... | [] | null | null | null | null | null | null | 7.29379 | 2.665058 | null | CO_3663613315711734445601427 | 3663613315711734445601427256708808692223332105012733473731020440454591558483818050244328746485530466867522004306023705806991366889423823497876540470582848 | 8755008232090115919284878169224896275910297146415265639322990252954341903555058871927076932750074485252668174820566827340353518359412779144339891770885561 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76292,
3.60732,
-0.09396
],
[
0.25784,
7.50784,
1.27461
],
[
3.79486,
4.22282,
3.00454
],
[
4.50905,
5.72286,
0.39306
],
[
9.45676,
-0.59543,
9.44081
],
[
-0.24759,
8.81786,
6.35778
],
[
8.61871,
5.73452,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_980"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2463086753379412127285616 | 2463086753379412127285616112235141171561232056381619694788614279785813287738486445651918136831401742467339209004058869600333935090154848347312524302400067 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.663154 | [
[
-3.494628,
-1.391522,
-0.023666
],
[
1.226434,
-1.493981,
1.649706
],
[
-0.3232,
-1.519113,
-2.95651
],
[
-0.666143,
-3.309178,
-2.021871
],
[
2.323698,
-3.536286,
0.508811
],
[
2.422609,
1.590241,
-1.969821
],
[
0... | [] | null | null | null | null | null | null | 8.680604 | 2.991567 | null | CO_9742129425352413217262148 | 9742129425352413217262148894779592361701345513200181100883406141200625148013358296140025204591227174275267451200016001163411014124010441980954111175539602 | 11657005424294876472192960122032929732389897525681075686697107446330997253947511063078099104439743407717849253202524804616231753061560999271640424443831103 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95015,
3.19042,
9.37605
],
[
0.82786,
7.89254,
0.39961
],
[
4.19045,
4.16173,
2.71033
],
[
4.84162,
5.85713,
0.1114
],
[
0.26253,
-0.15354,
8.79807
],
[
-0.15143,
9.13654,
5.5582
],
[
8.74135,
5.33539,
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_5512"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2463553113282255784792571 | 2463553113282255784792571696026121907813285731739581195823741951357334734043336172410694490342614805566223316802973604609986363538727361064789042388338418 | 2025-04-16T18:44:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.091186 | [
[
-0.175924,
2.615007,
-0.285231
],
[
-3.453252,
-0.214699,
-0.855674
],
[
0.37432,
0.821348,
5.097646
],
[
0.382688,
3.11063,
-2.091552
],
[
5.523733,
-4.165492,
4.499707
],
[
0.60458,
1.104842,
-2.665573
],
[
4.848... | [] | null | null | null | null | null | null | 8.252897 | 3.008465 | null | CO_7975126709014473715625142 | 7975126709014473715625142497028854547310890340485761279915471338727567509816422256761919648847393138956654804305022836349793525833198454783911699033399401 | 1120721964153649722622031389510152806035695896299479657860421440631930197222108067003018787656565246118046571414704826507626182870383156858081522317108588 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23889,
3.04655,
9.20849
],
[
1.30957,
7.60307,
0.20567
],
[
4.12016,
4.17089,
2.52593
],
[
5.23852,
5.4627,
0.12396
],
[
0.48462,
-0.25307,
8.57699
],
[
0.31663,
8.80086,
5.23555
],
[
8.69733,
5.46452,
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_2653"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2439800198532687440846936 | 2439800198532687440846936931634109790267491068556096328603568005374446926058656390581300224938623441738405599972946641703332233823649234591962390809661591 | 2025-04-16T18:57:04 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.838425 | [
[
-3.037832,
-2.78955,
2.789423
],
[
-1.114401,
-0.199027,
-5.573707
],
[
2.206961,
0.313706,
-2.852951
],
[
-0.733266,
-1.454867,
0.914207
],
[
1.661902,
0.712607,
1.585636
],
[
2.89489,
2.05392,
-1.686203
],
[
0.34... | [] | null | null | null | null | null | null | 7.343338 | 3.242858 | null | CO_2013025732890858768432183 | 2013025732890858768432183984629574772838223781890138681486556435298449357637496228485685396282306328673588393703288282079221654482382450789723012673748840 | 12305561703791911945169384269025358120350290773735928146797111043137978031520190928413651629631753580504213515660504137187286631418430791578045651168766333 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21391,
3.31271,
-0.23961
],
[
0.46003,
7.27313,
1.24424
],
[
3.81897,
3.76288,
3.0322
],
[
4.80234,
5.26485,
0.40559
],
[
-0.15101,
9.11395,
9.2109
],
[
-0.15987,
8.67999,
6.27518
],
[
8.91982,
5.36322,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4172"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2440314466196461017685135 | 2440314466196461017685135431125963127621213987940389140487124324510970021940131311720838730941754733369112332869900699297125609770888425190063675308893694 | 2025-04-16T16:31:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.426011 | [
[
-1.172288,
-0.636819,
2.289939
],
[
0.439916,
-1.164099,
-2.165193
],
[
1.425151,
-3.842947,
0.99853
],
[
2.584624,
-0.832574,
-4.649081
],
[
-0.436201,
3.793575,
2.179288
],
[
-1.011949,
1.386219,
0.375145
],
[
1.... | [] | null | null | null | null | null | null | 5.639561 | 2.989574 | null | CO_5806070417268339007707679 | 5806070417268339007707679923743071612221047501548634787923073928763875827403309645743422879754014014738501993954813845343189115160549909065770506704254010 | 6077723850975986356204805111433578026170130430160845692076725894261938684748064098690076507941110250427421808680851396555299370848759978207547061484125485 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04336,
3.39793,
9.07928
],
[
1.23732,
8.03618,
-0.05406
],
[
4.5229,
4.6069,
2.66869
],
[
5.11884,
5.9849,
-0.00915
],
[
0.318,
0.22274,
8.59228
],
[
0.44071,
9.12602,
5.32129
],
[
8.7707,
5.5789,
8.47062... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5050"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2440669787565946021939497 | 2440669787565946021939497541628592477867867308455617665166604300650091998833798659530222847154810216374399450930177536815911332825311476302348889444226991 | 2025-04-16T15:44:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.061959 | [
[
-1.995847,
2.005252,
-1.392363
],
[
2.53827,
-0.351765,
3.684638
],
[
-0.360794,
3.325856,
4.274476
],
[
-0.943571,
0.974711,
0.364005
],
[
3.601334,
-0.800674,
-2.226093
],
[
1.189471,
-4.569092,
0.444778
],
[
2.7... | [] | null | null | null | null | null | null | 6.888488 | 2.881999 | null | CO_9326021039193602067608732 | 9326021039193602067608732811092330484332282834735042325866101512289054074449965445911277632303609712278807051109330573176320623612783512239691024591818286 | 1971847038851906987171901899152183540006907797238814882774571345555473747378347584465936143315759278460673706062616193289610854737291426327835841236623941 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82786,
3.27759,
-0.03876
],
[
-0.062,
7.64602,
1.65558
],
[
3.55363,
4.01003,
3.02889
],
[
4.51984,
5.4679,
0.42977
],
[
0.04127,
0.15365,
0.18489
],
[
-0.09332,
9.05312,
6.75557
],
[
8.51618,
5.74362,
-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_1047"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2437694286314470156050052 | 2437694286314470156050052942957423049699944948311857139887915800216618365448071041480218271607410045029464094729904990702439877546895817730839197174676915 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.910211 | [
[
-0.221674,
0.487711,
1.705288
],
[
1.504654,
-1.439417,
1.769691
],
[
1.731066,
-4.972718,
4.283025
],
[
1.309338,
-1.175323,
-3.475499
],
[
-1.094162,
1.639024,
-3.904596
],
[
-2.720422,
1.769312,
3.201522
],
[
0.... | [] | null | null | null | null | null | null | 7.478633 | 2.982665 | null | CO_9661854064021710653520875 | 9661854064021710653520875468640884243858557881616988592731117134507543963658363836623402515713343453842701954884104792873934022792371096569570430032567939 | 2613559841573534945894679816818580556021367087900004619739055199180040850187077237949202907135574515765370303924708581609389751980460775588393286506454452 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76207,
2.64965,
-0.34704
],
[
0.44151,
7.34832,
0.90795
],
[
3.82302,
3.69587,
2.80702
],
[
4.53911,
4.93405,
0.42485
],
[
-0.24632,
9.10444,
9.10739
],
[
-0.01667,
8.5983,
6.06511
],
[
8.81673,
4.92362,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5258"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2437950104755622633047862 | 2437950104755622633047862477819809288716910050725270173099118082794180785863675314875573483890815964413947719890996700367069323697341106313473417647127250 | 2025-04-16T15:43:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.49952 | [
[
0.309449,
-1.556925,
1.076023
],
[
-1.070844,
1.644448,
-0.956084
],
[
1.910337,
5.476245,
-0.360677
],
[
0.484531,
-2.382555,
6.529845
],
[
0.150513,
-2.261247,
0.690122
],
[
0.425358,
3.488847,
-1.561562
],
[
2.0... | [] | null | null | null | null | null | null | 8.384053 | 3.184172 | null | CO_1276323741215037920109833 | 12763237412150379201098334153422278333039995708817390401209899662643857715210955328984124707053039779741458668856750553117702786677128276092881210827587861 | 7767078505377560315338893332528782908074633198413837369514760812403759545980935678128903000429685326741859441471047140434251495236953415337715766810186140 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22012,
2.78117,
-0.23826
],
[
0.75492,
6.92398,
1.30897
],
[
4.08532,
3.4769,
2.93101
],
[
4.93439,
5.16712,
0.22299
],
[
-0.12942,
8.79105,
9.28125
],
[
9.64389,
8.17073,
6.08373
],
[
8.92696,
5.03589,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5358"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2443510254262302254401739 | 2443510254262302254401739284300634309125984152258596190021706849413721004389941691919230620790486602967375603919685498152303605953065978831976254803858595 | 2025-04-16T20:04:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.190269 | [
[
-1.491485,
2.108989,
-0.082529
],
[
0.305259,
4.262385,
-1.419742
],
[
-0.94066,
-1.22279,
1.597172
],
[
-2.200724,
-2.625069,
-7.230783
],
[
-2.804977,
1.394788,
-1.080358
],
[
1.928348,
-0.994228,
-6.058439
],
[
... | [] | null | null | null | null | null | null | 8.06547 | 3.333689 | null | CO_2846463627998654704315626 | 2846463627998654704315626766976642924599743341782385868922321812240408636675558228571325993892957141798567890575736742402633799955611715581657741072884002 | 2956466119202629300734404654527005031527781552521250937758152389188792451769246220999668855128643311749560823106586498771175180203248070570390297432218315 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02988,
3.21164,
9.25963
],
[
0.78082,
8.00906,
0.78427
],
[
4.1243,
4.29799,
2.58231
],
[
5.34341,
5.89545,
0.41748
],
[
0.3495,
-0.21155,
9.03276
],
[
-0.22089,
9.24585,
5.65134
],
[
8.87396,
5.38653,
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_5120"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2444588565924615778178456 | 2444588565924615778178456045573059974757182427902385846548910715789870885179386855946861619826936926589855642844330538273349457214625855792142976165361538 | 2025-04-16T18:28:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.458201 | [
[
-2.95672,
0.236902,
4.712951
],
[
-1.375609,
-0.228607,
2.807587
],
[
-1.363936,
0.376354,
-2.638694
],
[
3.799842,
-1.190041,
-0.411283
],
[
-0.136954,
1.237643,
-0.518549
],
[
2.360347,
-0.390663,
-0.636101
],
[
... | [] | null | null | null | null | null | null | 5.568682 | 2.645685 | null | CO_7397727691928312382924678 | 7397727691928312382924678588531653901496601034286150045536795495980656365666717674431864740143354939395417500796900828840106018519614810169659265865814876 | 9169900380679023261537040084268086337759198967451066362044911478880080788496477312328199442787108642053745759643521874329890160379265411721437074017208875 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47613,
2.88549,
8.81031
],
[
1.37787,
7.80502,
-0.06815
],
[
4.5616,
4.11673,
2.37218
],
[
5.42852,
5.70562,
-0.22022
],
[
0.21823,
-0.42911,
8.50727
],
[
0.17548,
8.90583,
5.07186
],
[
9.32793,
5.17138,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_116"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2441250373796113694730163 | 2441250373796113694730163545288092438237847774877495475307892648526052797244401420791063908833896272206270110122444247562190329501633894587059156614166421 | 2025-04-16T18:07:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.749065 | [
[
-0.057555,
4.597776,
-2.31851
],
[
-0.150514,
1.890196,
-0.941086
],
[
-0.898302,
2.513362,
-1.489116
],
[
0.262273,
-1.265779,
2.575288
],
[
1.192466,
0.880305,
1.518389
],
[
1.051634,
-3.793002,
0.410299
],
[
2.4... | [] | null | null | null | null | null | null | 5.149597 | 2.462395 | null | CO_5948780809556816076148477 | 5948780809556816076148477095413654800958993427547232447831235200790218638541904253879442121558084489636199884460302855271397099748319861926526952037089909 | 11256119870831282607832372497273187234649896076563907331869678562763024172943124289120834305819874594583029189900081965421921840429644805476157560618996281 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34915,
3.7641,
-0.30744
],
[
1.00057,
7.91256,
0.50293
],
[
4.28711,
4.37196,
2.8006
],
[
5.00268,
5.95391,
0.16925
],
[
0.39432,
-0.2517,
8.80592
],
[
0.1565,
9.02498,
5.5442
],
[
8.81399,
5.20497,
8.913... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2074"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2447050577748182750877122 | 2447050577748182750877122173828547876055491473100041003172297496252243336900234616649991984352526143667688263621470563456896606868418704531544258432339210 | 2025-04-16T16:33:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.998423 | [
[
1.549337,
-3.867214,
1.481622
],
[
0.268937,
2.861233,
1.86254
],
[
2.014292,
5.269966,
1.11364
],
[
0.01924,
-1.358556,
-2.748268
],
[
-3.642766,
-0.412923,
-2.938732
],
[
-7.496836,
-1.695721,
-4.180788
],
[
3.70... | [] | null | null | null | null | null | null | 10.595778 | 3.385803 | null | CO_1171299156982829557920028 | 11712991569828295579200280642975277276437169105213801257994540815276933835811166712838437485313804406997517059642070066656132781778400550963206675710405973 | 6549519912486458577292355039266531057494712684010879818889351462560024279537786516049291100149295909635903698093754204130362280742753321713765405970462355 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02832,
2.91184,
-0.20824
],
[
0.56319,
7.13304,
1.01094
],
[
3.9127,
3.76887,
2.96781
],
[
4.93904,
5.13328,
0.49461
],
[
0.09149,
9.02676,
9.0675
],
[
0.11653,
8.39335,
6.21593
],
[
8.84095,
4.99369,
-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_4791"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2455177676225731631590018 | 2455177676225731631590018759882005621266888444726158269431229042481895202363646001807871358647700960642268713819973440201482321911520016013197187407527950 | 2025-04-16T17:48:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.608556 | [
[
1.701126,
-2.363058,
-1.54502
],
[
1.138051,
5.226248,
-4.89174
],
[
1.187324,
2.348172,
2.923156
],
[
0.065116,
0.425404,
-0.277097
],
[
-2.232302,
-0.803112,
1.062431
],
[
0.871808,
-1.562821,
4.232812
],
[
-1.81... | [] | null | null | null | null | null | null | 7.248307 | 2.702992 | null | CO_1150464448517533346850032 | 11504644485175333468500324385793169359822540529458353413663791954704855788756924071442747065696781685820502354512279284717424445803706143562196118922832602 | 6192063786938637090695212599107762343646619102630517567707507153657832420687017984802050426777503249497127376792370777891827703117163886236389072968466003 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45264,
3.12129,
9.30428
],
[
1.28066,
7.52902,
0.3661
],
[
4.49793,
4.33502,
2.47326
],
[
5.52426,
5.80694,
0.05872
],
[
0.36699,
-0.44554,
8.73674
],
[
0.2695,
8.99118,
5.19331
],
[
9.1253,
5.30577,
8.38... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3863"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2458836617310825833867909 | 2458836617310825833867909946309288276861979656542967681183514081244132522841461952067441693765820870872872059978363895282961034682592665722834932753774894 | 2025-04-16T15:43:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.234268 | [
[
1.675358,
2.159237,
-0.356798
],
[
-1.016358,
1.744497,
-1.286254
],
[
2.919356,
1.77001,
-0.381556
],
[
-2.128823,
-1.757258,
1.428157
],
[
-2.481748,
0.048411,
-3.701028
],
[
-3.106386,
-1.796276,
-0.81259
],
[
-... | [] | null | null | null | null | null | null | 8.162135 | 2.579644 | null | CO_3862483863784035036685787 | 3862483863784035036685787139202782673220807634123182070006093309272605360730761187134268924840191734925012115854779985730938622369559564548239165125311663 | 2071421600159056817859771188817783550559501421649358880705960478878636607795574499158684604490585508153541457170028774911553959590051832667723753083769338 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1495,
2.99984,
9.31023
],
[
1.27969,
7.79665,
0.27292
],
[
4.3112,
4.28129,
2.80953
],
[
5.38782,
5.76573,
0.12159
],
[
0.16843,
-0.11406,
9.01458
],
[
0.1014,
9.12199,
5.48682
],
[
8.81305,
5.48152,
8.59... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2520"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2456260852417723736292697 | 2456260852417723736292697807988151067934174310378802540878561193936410368520929654512648764849823630569849052285147281421211265054410752168315895808304569 | 2025-04-16T16:33:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.696268 | [
[
-2.591591,
1.299853,
-1.720976
],
[
-1.918831,
0.583836,
-2.372937
],
[
3.158587,
-2.70994,
0.045288
],
[
2.389059,
2.749303,
-6.935403
],
[
-0.931216,
-0.105614,
2.038937
],
[
1.969621,
-1.152924,
-1.225414
],
[
2... | [] | null | null | null | null | null | null | 7.833651 | 3.019254 | null | CO_1991651447225473648962567 | 1991651447225473648962567702526054756258275306320073897166073077888130124698978727181125541667933369798473885635664026208905958217290249747563287924722441 | 810782270044686804676460422219426361663784297702064090255480611174893801366690692751832836734081233412317526131988385082423680276113382268094584185355078 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59638,
3.81562,
-0.40393
],
[
1.3435,
8.06572,
0.58325
],
[
4.04972,
4.35102,
2.74504
],
[
5.19537,
5.86575,
0.52965
],
[
0.19231,
-0.25142,
8.82992
],
[
0.34454,
-0.31655,
6.00643
],
[
8.98089,
5.42136,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1474"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2456396571595576398417157 | 2456396571595576398417157109867587249441601520218894318849528152459130183756542027715058662599985834506750839773041598699790091736131711956235809573101098 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.856562 | [
[
2.258866,
1.343526,
-1.901821
],
[
1.733863,
2.482402,
-1.602277
],
[
-0.283666,
1.464673,
5.742779
],
[
-0.283647,
0.455603,
1.485061
],
[
2.471839,
-0.775513,
-0.555232
],
[
2.412938,
-0.719137,
-2.936476
],
[
3.... | [] | null | null | null | null | null | null | 9.139015 | 3.080278 | null | CO_2509925144555616083070332 | 2509925144555616083070332225176021951517810002578178049744481765668949301734470016296448417297890129365703688573194753460003078433035260737166086982692249 | 1373659951276297841180906250612067872652927162358699506508083288544864568567586884666931398953961978780665692646902502676513788540981736860326645519335672 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33612,
2.97308,
-0.35758
],
[
0.64043,
7.45339,
1.07126
],
[
4.34134,
3.87803,
2.81956
],
[
5.10644,
5.1752,
0.02853
],
[
-0.19056,
-0.46144,
9.61159
],
[
0.06763,
8.72657,
6.10602
],
[
9.23795,
5.30672,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2772"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2456010813408696582001642 | 2456010813408696582001642136215499461367156990135346973809790164966555704967061509691296640712530753264023636717633151080104288304237149708285199424288111 | 2025-04-16T20:35:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.485465 | [
[
0.267365,
4.441311,
-2.958453
],
[
-6.157354,
-2.707008,
0.131525
],
[
-2.344231,
-4.264641,
1.603901
],
[
-2.302965,
-4.918002,
1.514768
],
[
0.338507,
1.995237,
-3.28737
],
[
1.32837,
-2.494609,
-0.616812
],
[
-1... | [] | null | null | null | null | null | null | 6.727421 | 3.162014 | null | CO_1199867995631849700669604 | 11998679956318497006696046107839523853107810775839487422152114766526335820494535237718384890468500999093949146425450835557456379689658790700084512014121921 | 4014283310567269262033375760234497344937082291992297141403177163164654275403546965616059248695633292483806847581846808565121587806874426994111352529117853 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47593,
3.41576,
-0.12701
],
[
1.19652,
7.28765,
0.95984
],
[
4.31369,
4.22544,
2.7915
],
[
5.22219,
5.68727,
0.24597
],
[
0.27987,
-0.54036,
9.67442
],
[
0.37688,
8.75062,
6.16771
],
[
9.38929,
5.516,
-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_7256"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2459546666014486873962603 | 2459546666014486873962603585437691471599100676634585079657999205916909218930850208170172384796167222353345535532720303911701433666864624379059834470032039 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.215488 | [
[
-0.374881,
-1.779294,
0.623477
],
[
-2.116022,
-3.392197,
1.213618
],
[
-1.093219,
-0.760812,
-2.229918
],
[
-0.405423,
-2.015361,
-4.84374
],
[
2.25195,
-1.908681,
2.450069
],
[
1.542004,
-3.084175,
-0.010315
],
[
... | [] | null | null | null | null | null | null | 6.486975 | 3.155194 | null | CO_7677248490835378698220632 | 7677248490835378698220632527258256024324505938620168861909908065884000772667005675027492519048390310528837215992635394232457910142851018460559643587263053 | 8768195117613177037579825958891305387677002757977953822692389144215169955568832080498599230975732135082160235881594887235779232832432157151439376794217599 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32433,
3.36843,
-0.30301
],
[
1.02344,
7.36994,
1.00138
],
[
4.40907,
4.22708,
2.7612
],
[
5.30715,
5.99933,
0.637
],
[
0.21144,
9.09542,
8.90668
],
[
0.38812,
8.76915,
5.96464
],
[
9.41715,
5.23269,
-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_7278"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2446883502322717287250450 | 2446883502322717287250450678247096799602234308498988658351510230220084666087962921628011137687824862486906668228988226841438914318492610783605882575292278 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.778644 | [
[
2.014032,
-1.862982,
3.04032
],
[
-1.073456,
-1.315914,
0.039899
],
[
0.322552,
0.473069,
-0.735508
],
[
2.038969,
0.317564,
1.018538
],
[
-1.826593,
0.185885,
-0.415326
],
[
2.45987,
1.816793,
-3.414355
],
[
1.311... | [] | null | null | null | null | null | null | 6.907685 | 2.97636 | null | CO_6603522927039674618778421 | 6603522927039674618778421501699043854961521575640364988411998243846671917759595076483219077121219606775519059056462911659707011800145746967845662674388445 | 5790569047983456880871538225357773268470406813538132882943909994363568601690099675474438531642374219418147218239578961991497278015561100850557402651454764 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22202,
4.00366,
-0.43595
],
[
1.03618,
8.07107,
0.93813
],
[
3.96864,
4.25916,
2.7836
],
[
4.88882,
6.10941,
0.37477
],
[
0.2703,
-0.07663,
9.27037
],
[
-0.19416,
9.168,
5.94267
],
[
8.83401,
5.50357,
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_7551"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2446249469870469128037656 | 2446249469870469128037656943619997895655186092188704745674986128367423509081649713145459550601513087462560348313406225653069797142142855724759537775902476 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.711339 | [
[
-1.053875,
-0.473754,
-0.951656
],
[
-1.04314,
1.478745,
-0.303106
],
[
-0.280647,
1.738849,
1.627813
],
[
-0.634273,
2.515565,
-1.357697
],
[
0.707038,
-2.539364,
2.842005
],
[
1.441517,
-0.435446,
0.091198
],
[
0... | [] | null | null | null | null | null | null | 5.9908 | 2.558039 | null | CO_1895462377126872366964803 | 189546237712687236696480308636222059560811349394374407201352856857161520360484639189164765966133744511891679841265243987198571858334131022537210932529806 | 3478392716629878908206612665011338433525559703242768413405221085068860936093109227568575582388469753359354960982519215102728631641449663948128280747729812 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.20106,
2.86792,
9.38724
],
[
0.86158,
7.49649,
0.61711
],
[
4.37447,
4.10999,
2.57587
],
[
5.37919,
5.65536,
0.11925
],
[
0.13697,
-0.18257,
9.20906
],
[
-0.05453,
8.95874,
5.9144
],
[
8.78818,
5.20551,
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_2139"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2450981265923998124097588 | 2450981265923998124097588218691382606310253401924989440262269048144153992049069879086073849726533797355442908328073018418297274486866118282406099810846578 | 2025-04-16T18:35:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.659394 | [
[
-1.798349,
-1.079063,
-3.48626
],
[
0.222171,
0.706466,
2.485439
],
[
-2.950143,
0.077227,
0.637169
],
[
0.374919,
-3.693057,
-0.048134
],
[
0.773269,
-0.041965,
1.166596
],
[
1.01588,
2.714038,
2.542459
],
[
-1.44... | [] | null | null | null | null | null | null | 6.432287 | 2.699135 | null | CO_1255871412036800264133506 | 12558714120368002641335068035223375453325554494198975446635006360638349191578917428228630497232728579269585987107921085697271943864360288607475150259195605 | 2415348482673153853986220611926611582693517426816441633192028720735627060869579915244712540163676929451561436947417703210713870296400684392253482546590251 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9299,
3.05618,
9.35413
],
[
0.91916,
7.7842,
0.31353
],
[
4.52529,
4.2947,
2.65158
],
[
5.2001,
5.87387,
-0.00367
],
[
0.45308,
-0.15328,
8.77979
],
[
0.20628,
8.99107,
5.46175
],
[
8.71096,
5.26715,
8.59... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8039"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2451719213567585183797883 | 2451719213567585183797883710640002782994492791160368509391856231043747663056118903894788493423539551214877018516057755051011720063802749831807788814665435 | 2025-04-16T21:43:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.96004 | [
[
0.251751,
0.982214,
-1.042187
],
[
-0.817444,
-2.627941,
-1.013909
],
[
1.460843,
-0.062812,
-0.494574
],
[
1.578305,
0.233016,
3.42441
],
[
0.11489,
-1.125852,
2.347603
],
[
0.222111,
-0.526208,
-1.273846
],
[
1.3... | [] | null | null | null | null | null | null | 6.322984 | 2.837678 | null | CO_4630333764645486198070949 | 4630333764645486198070949582162895524881430468976704489226051855495856822019681356019081844728974938390882708822689896450328000562093139902310119431666125 | 5723009252670877196109885907180408823052128100795340972731796439591664392963967760134217033934125247011887435559949565812027473472784259004136620206699834 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94956,
3.0283,
8.87934
],
[
1.2171,
8.07577,
0.1034
],
[
4.38807,
4.35212,
2.59546
],
[
5.34489,
5.77542,
-0.01795
],
[
0.41258,
0.05085,
8.50741
],
[
0.08917,
9.13689,
5.28853
],
[
8.91008,
5.47726,
8.60... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2031"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_2454802345269748787676259 | 2454802345269748787676259121366586222337498428817734100030197117663414128934962696365748214681376296999514382869742443059698727185333871251960362598712393 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.2839 | [
[
-0.539331,
0.787798,
0.488146
],
[
0.21632,
-0.628229,
-1.048866
],
[
-1.409744,
-4.418493,
4.871047
],
[
-1.498231,
1.05626,
-1.259307
],
[
0.950181,
-0.660541,
-0.535247
],
[
-1.352223,
-0.116816,
-3.171654
],
[
... | [] | null | null | null | null | null | null | 6.725887 | 2.348167 | null | CO_6573028378690424988487956 | 6573028378690424988487956873032100947094652324640317154448386467273360899247969586433631789527640404206827754023640281690340914122538133301899623804993548 | 4731928064372934958052496479141992952126878284412561878271908883104118446890317826596773576126991158967639564395657539345596216475088750921281665177129462 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38468,
2.89253,
9.25857
],
[
1.23,
7.74399,
0.13198
],
[
4.78245,
4.28592,
2.51657
],
[
5.62558,
5.63852,
0.07931
],
[
0.60412,
-0.18549,
8.77469
],
[
0.56205,
8.89536,
5.31139
],
[
9.28876,
5.0629,
8.675... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3169"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9072971833704451480122918 | 9072971833704451480122918577311338575557964170830357584650912684923856853213942192624376997855438141370588870531614503106834078104214626345130578130489763 | 2025-04-16T17:47:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.309676 | [
[
-2.95988,
0.222514,
4.870618
],
[
-1.065369,
0.141814,
2.646965
],
[
-0.061827,
0.375068,
-2.788594
],
[
3.184549,
-0.975808,
-0.771109
],
[
0.142691,
1.569753,
-0.952962
],
[
2.095927,
-1.06446,
-0.451027
],
[
-1.... | [] | null | null | null | null | null | null | 7.251534 | 2.659247 | null | CO_3590867412800928742017886 | 3590867412800928742017886650684339117172679704243806057430140072591027716770641200436875153870379758238558169270570186400771210406559790546786188716969155 | 11167084149338102648980122308185473332316098607413879355144071583599104035532957540098914219829444269389620289766139070889403182702794428851478627461213171 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.48446,
2.88994,
8.82191
],
[
1.36791,
7.80431,
-0.0599
],
[
4.53914,
4.10233,
2.36971
],
[
5.43904,
5.69708,
-0.215
],
[
0.2059,
-0.43426,
8.51293
],
[
0.16247,
8.89975,
5.05668
],
[
9.32082,
5.17759,
8.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_115"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9065688747937527189880430 | 9065688747937527189880430746438372915948600762154114422270720937048498245725840204325523767979855658640361338318457671258829023732860093583850642143573159 | 2025-04-16T17:41:23 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.005025 | [
[
-2.932391,
-0.976057,
-3.98021
],
[
-0.786252,
3.442701,
-3.936301
],
[
-1.958919,
1.92188,
1.719414
],
[
-1.79577,
2.888231,
1.55411
],
[
-0.02614,
0.688022,
0.448504
],
[
-0.320788,
1.99961,
1.790707
],
[
-5.5016... | [] | null | null | null | null | null | null | 8.965053 | 2.989455 | null | CO_1001841951089286803316316 | 10018419510892868033163168674168082974035585133796330814658465336537983572239583559810813681128421382633897565714429146040577020612897349177318947027675233 | 11735114175130514421294480590686937991270303068998991019915876867088326410609303971182789687497979049307559230561476547841261568267942266348574450383815480 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.57086,
4.03353,
-0.31983
],
[
1.45232,
7.9257,
0.30112
],
[
4.3803,
4.44854,
2.6718
],
[
5.3407,
6.18584,
0.45064
],
[
0.48441,
0.16822,
8.83384
],
[
-0.09398,
9.36523,
5.55679
],
[
9.02978,
5.57866,
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_8692"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9081713439694884975863618 | 9081713439694884975863618184628536954877318789433773950080989064241611119646259214168679560127500002901726676878665278439158160780214215222506679304431687 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.929733 | [
[
0.815264,
-1.882077,
0.405032
],
[
-0.61801,
3.58408,
0.645446
],
[
-0.118531,
-1.614562,
2.774264
],
[
-0.757296,
0.092441,
-3.103705
],
[
-1.297801,
0.158123,
-0.356452
],
[
0.601192,
-0.173018,
0.89985
],
[
-0.4... | [] | null | null | null | null | null | null | 7.510449 | 2.721227 | null | CO_1742377206018625334752867 | 1742377206018625334752867679384489539376426316624767246496818052527858540750345583576714812051470088840843511264390281844570739509988654392407923144204295 | 13184835840307387948493805621245124576049286267129526193978837729861338888357332182021936083773071969297538667552468858106078267352709982355598674959551267 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81046,
3.17488,
-0.24593
],
[
0.2121,
7.47144,
1.26292
],
[
3.85539,
4.05684,
2.73569
],
[
4.78667,
5.53116,
0.18455
],
[
-0.19207,
-0.26661,
9.62985
],
[
-0.13911,
8.97717,
6.29785
],
[
8.5758,
5.30423,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3579"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9081986726809196067874862 | 908198672680919606787486230651923090316556602007277861669857860411916729399733509424481053602773927217173547560114785849463482468243820133123986645421467 | 2025-04-16T18:45:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.52014 | [
[
-0.976317,
0.56536,
1.300908
],
[
-3.254497,
-0.801648,
1.008911
],
[
1.126415,
2.021435,
-4.655276
],
[
0.830371,
-2.347625,
4.941616
],
[
-1.799083,
-0.108334,
-0.634815
],
[
-0.207068,
0.315814,
1.292492
],
[
2.... | [] | null | null | null | null | null | null | 5.849429 | 2.819153 | null | CO_1250542460972259405805950 | 12505424609722594058059502671561941390869668970022162587687967122008119124077619515357120622499588309621747475343975713842529465546475960134424101746311432 | 11328426961697760001715774353930428713378903547202457989019632406954863662962278468926692003599676296600852295132895081622760763396424121198023200092236051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1203,
2.90844,
9.08207
],
[
1.42434,
7.60141,
0.06003
],
[
4.4232,
4.06727,
2.62414
],
[
5.16659,
5.68872,
-0.19476
],
[
0.77411,
-0.46034,
8.44684
],
[
0.3159,
8.62745,
5.12414
],
[
8.86013,
5.10718,
8.4... | [
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_3779"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9076801705834320606580512 | 9076801705834320606580512677130322505119002343067905619625318989407077207757015628470744540785022764141722226688788771240466552475431108514941158411486841 | 2025-04-16T16:30:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.222463 | [
[
-0.198694,
-2.277551,
-0.809797
],
[
-2.665601,
0.905621,
2.028562
],
[
-0.270409,
1.345812,
-6.779239
],
[
-0.563074,
0.88101,
0.113638
],
[
0.223562,
2.700902,
-3.023873
],
[
0.681824,
1.995867,
-0.014802
],
[
0.... | [] | null | null | null | null | null | null | 7.895891 | 2.71875 | null | CO_5404391667479845936179224 | 540439166747984593617922443061155002852116433566554727504077859499272880106163526027181852454811960306284666000704105690800540841635070354182651985245799 | 7837278412648373581874278235640935335123707698915916802327577837629154734379183860758526891302904229783859391586718710512860965772270717018778081062267870 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83886,
2.66164,
9.31621
],
[
0.76367,
7.24457,
0.74504
],
[
4.06558,
4.11689,
2.87284
],
[
5.01938,
5.48557,
0.08932
],
[
-0.14288,
9.15443,
9.03339
],
[
0.26148,
9.07665,
5.97654
],
[
8.54228,
4.82188,
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_2177"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9076652191628982900327859 | 9076652191628982900327859199792130337687164168199548928773840730067519251756554380731783723333021425689428897831858287241104182856166856421378047196134282 | 2025-04-16T17:45:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.820152 | [
[
-0.062381,
-0.481154,
4.394572
],
[
-4.852353,
-2.120542,
-0.670796
],
[
1.263091,
1.455026,
-3.198707
],
[
1.824977,
-0.580404,
-4.270917
],
[
-1.444699,
-1.696036,
1.117937
],
[
-0.770633,
-1.285238,
-0.470175
],
[
... | [] | null | null | null | null | null | null | 6.991121 | 2.79828 | null | CO_9961604827316680356020010 | 9961604827316680356020010819987814291870173900226735594982652586765754275149133102282408022998780606320920517910600856712171923391625926989409697079322213 | 12311579831266077905606494874263350584779903749896327934945330430712903373354273957194989127021167635968621255990304576714203623272875806586076616366191372 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04742,
2.96693,
9.06475
],
[
1.45795,
8.00667,
0.40361
],
[
4.6071,
4.21783,
2.79663
],
[
5.38272,
5.75961,
0.17191
],
[
0.63308,
-0.17084,
8.66495
],
[
0.37874,
8.90485,
5.36459
],
[
9.04081,
4.96086,
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_3144"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9051101393459090105690274 | 9051101393459090105690274386128714044298883462122804778249469925967844766398765703808587609699940134108454434979405451140854235897942140787522853824740462 | 2025-04-16T15:44:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.068847 | [
[
1.715178,
2.930965,
-5.72383
],
[
-0.080998,
2.370406,
1.671076
],
[
-4.469477,
3.339535,
3.174517
],
[
-3.761928,
-1.063978,
-3.851296
],
[
-1.676865,
-1.32729,
-0.729148
],
[
2.633132,
1.824506,
0.006009
],
[
2.7... | [] | null | null | null | null | null | null | 7.885451 | 3.414083 | null | CO_1388880328520337193375014 | 1388880328520337193375014059551760546250492394076892313187262104255707858441866959668869835607862936568692555302423590372759975139163295113039036986206178 | 6018585153401075220865940716142767380328006967675218978358443208519386531179217420503457320236094516476418313247527771885903944553291991661551267084487158 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.51697,
2.83709,
-0.008
],
[
0.89697,
7.09903,
0.55972
],
[
4.59177,
3.59395,
2.82753
],
[
5.40577,
4.99886,
0.31821
],
[
0.05396,
9.13217,
8.80718
],
[
0.10021,
8.50737,
5.79708
],
[
8.72973,
4.55413,
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_7851"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9049150970741616924337686 | 9049150970741616924337686843213005610437499844297944276064268909444343408225641394257394054195262532068718182011363548959269417930796656924389733715192811 | 2025-04-16T17:58:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.877005 | [
[
5.513976,
-1.540569,
-1.883798
],
[
-1.224339,
-4.031299,
1.136867
],
[
-2.052613,
5.831631,
3.818802
],
[
1.133734,
-2.334515,
1.786044
],
[
-2.269346,
0.182648,
1.933566
],
[
-2.981587,
2.282898,
0.010279
],
[
-0... | [] | null | null | null | null | null | null | 7.933353 | 3.260141 | null | CO_4828994417338707474554083 | 4828994417338707474554083677081901645790007777522295220985095785852752532345239679327475506758953793960292517364401350990810808137771508847874403080582461 | 4796235995634065889269952397609555098742396647907419311578804714859448981749038011858472378232061496114798273296058682021313959808480757679067962718751504 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92216,
3.25064,
9.29788
],
[
1.14532,
8.08648,
0.18126
],
[
4.35859,
4.09229,
2.56573
],
[
5.27696,
5.75474,
0.21239
],
[
0.38525,
0.10949,
8.77274
],
[
0.44381,
9.19372,
5.35116
],
[
8.84053,
5.54044,
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_9869"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9053594393847237789627517 | 9053594393847237789627517723753400317010008892087209032391288488796216699509739205737881718136134482858984496887906781173762954727845181799525161084381595 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.55109 | [
[
0.784044,
4.064388,
-1.326765
],
[
-1.564187,
-0.12712,
1.892927
],
[
0.225313,
1.855845,
2.18117
],
[
-0.934276,
-3.967363,
1.210204
],
[
-0.170403,
-1.056795,
-0.40555
],
[
-0.835841,
0.63343,
-3.114265
],
[
0.62... | [] | null | null | null | null | null | null | 5.376922 | 2.733144 | null | CO_9783219395513873717728672 | 9783219395513873717728672517288783687328108093489392214005101976040037170647667534408080719260353637595862557834402463123548898167690643882621188932355610 | 4481306157974191019789173464538765724494932268578638617029047022056582767599874865815961773947323326491933764601467618985935784490438082654610595336603275 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06229,
3.39609,
9.33301
],
[
0.94407,
8.06546,
0.27874
],
[
4.24763,
4.48526,
2.40458
],
[
5.28473,
6.22213,
-0.03441
],
[
0.21357,
0.21972,
8.85333
],
[
0.41255,
9.01748,
5.48064
],
[
8.85888,
5.58221,
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_8608"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9053633944119454384881538 | 9053633944119454384881538390963183227894328293442461598244205689549421395587663532296603048238625283800394762805701455105165774595416018069860316189667974 | 2025-04-16T17:18:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.299826 | [
[
0.114406,
2.512522,
-3.521969
],
[
2.138102,
2.440586,
1.559798
],
[
0.705435,
-1.713154,
-1.297319
],
[
-1.17744,
0.588149,
5.459933
],
[
-2.927044,
-0.556255,
0.311454
],
[
2.091426,
1.52298,
-2.215164
],
[
-0.89... | [] | null | null | null | null | null | null | 9.583326 | 2.941866 | null | CO_9486596481773579328623572 | 9486596481773579328623572908581847222386112888973961663210538985585475724191072584997256204654141528681137615938056667620021060398953627035979537169693291 | 793837897629051229047722782330864392277261505585677455746227166493150801396466500843326573987697708259008602696152656163185277508952572965220644774199262 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15973,
3.14547,
-0.19606
],
[
0.43493,
7.30804,
1.16613
],
[
4.1404,
3.98029,
2.82002
],
[
4.8586,
5.45347,
0.10315
],
[
0.23711,
9.08281,
9.00539
],
[
-0.13996,
8.44298,
6.09934
],
[
8.57872,
4.9417,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4195"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9053479328682258180150845 | 9053479328682258180150845065353830879670253767526805650266027717466629661754998641336755484870610952740803751623662538095892318714053481714102502545915227 | 2025-04-17T18:48:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.68583 | [
[
-0.361833,
-2.353319,
0.014298
],
[
0.36802,
1.168252,
1.621934
],
[
3.334208,
-3.080177,
1.884652
],
[
0.473754,
1.283667,
-1.494157
],
[
3.624474,
0.982847,
0.574616
],
[
3.647475,
-4.511571,
-0.805413
],
[
-0.73... | [] | null | null | null | null | null | null | 7.576215 | 2.947826 | null | CO_3924920315767208932391845 | 392492031576720893239184558257631037462783788454928225571049664441087534014568193932108525796392594303882129736590510197655133987555264683402487764420331 | 2185599277241384553139606017346079091763133224843162660960251649527960658027355280607309992279952318695727191836785175901762690283713268608972534707639325 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.58361,
2.88612,
9.37093
],
[
0.25133,
7.60182,
1.00561
],
[
3.94701,
4.06779,
2.8073
],
[
4.90166,
5.66114,
0.3562
],
[
-0.345,
-0.46816,
9.53915
],
[
-0.216,
8.8856,
6.16126
],
[
8.52802,
5.12072,
8.9636... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1557"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |