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_3906665327907782249497074 | 3906665327907782249497074982084940806428252637982805120356374292741460161255215716945507388868984784315705409177543356464839080627406619245459304739852331 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.311308 | [
[
2.072071,
-2.967061,
-0.756913
],
[
2.901963,
1.577766,
1.386804
],
[
2.113875,
-1.552943,
-2.951835
],
[
2.142978,
-1.301005,
0.131613
],
[
3.445293,
2.978966,
-4.899837
],
[
-0.986233,
0.709466,
-2.121195
],
[
-3... | [] | null | null | null | null | null | null | 8.901501 | 3.10132 | null | CO_7840991598579733631361374 | 7840991598579733631361374600261342742872198857979103925550373388129580481380357846296455995451661855980404903392802317791263638541794459707366903563215215 | 5215509017722476422085269035883644471669165512904555757725494986057836040631483879227246282443006152150274052844273871359751505102213027053248593600275713 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8899,
3.23865,
-0.34949
],
[
0.84027,
7.38107,
0.75853
],
[
4.05945,
4.23618,
2.83187
],
[
4.91735,
5.64455,
0.16906
],
[
-0.08754,
9.19597,
9.10185
],
[
-0.05396,
8.93387,
6.03418
],
[
9.06568,
5.12942,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2410"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3918436382515790368982915 | 3918436382515790368982915866222923908044724299652481244169930644786571590779446302831908494013017635960044936304388421765778323471612745267109646608237010 | 2025-04-16T17:35:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.308869 | [
[
0.195933,
1.088925,
0.061315
],
[
3.292813,
0.624426,
-0.89727
],
[
-2.870175,
-1.64422,
0.363717
],
[
5.319134,
0.346345,
4.550405
],
[
0.690091,
0.853106,
1.219205
],
[
-2.976515,
3.550928,
2.237862
],
[
1.460304... | [] | null | null | null | null | null | null | 7.008518 | 2.831863 | null | CO_4936804115021431598341157 | 4936804115021431598341157269825478197173135206338673264719649609495182455828627237327066661903393303403909084300446360561100250582753459031905091510712360 | 9607662771341884989255664340430299164968098312636384175673358847086109164863547276140051957123140432556668537355629638771818910498639532829670753639494956 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83518,
3.08353,
-0.27077
],
[
9.79923,
7.73161,
1.14503
],
[
4.01949,
3.87745,
2.80718
],
[
4.3258,
5.13169,
0.10424
],
[
9.41824,
-0.3391,
9.42279
],
[
-0.08174,
8.85522,
6.42654
],
[
8.70592,
5.31639,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2944"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3918439208938185726540355 | 3918439208938185726540355948287528203932424550817632147812536033537365892068041185195736949275891959851898570586387294285907391332410916536547123271895684 | 2025-04-16T20:23:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.269044 | [
[
2.577288,
0.051229,
-1.664067
],
[
1.182631,
-2.634962,
-1.04512
],
[
-2.725863,
-0.324866,
-1.971915
],
[
-0.600415,
0.892745,
0.15988
],
[
0.916641,
-2.430351,
1.011538
],
[
1.924416,
0.533411,
0.729862
],
[
2.17... | [] | null | null | null | null | null | null | 6.984063 | 2.868538 | null | CO_8066075832965608257791311 | 8066075832965608257791311160273046800360367477082081358488948952599670284363795099715728046832120670123813368549307297485471006545387433361639992480660539 | 357276547691471848670651081557019693976031944590594240744766410368214027155091417390948120290185402302839669949099719406886512218867778076480782028529135 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02303,
3.4206,
-0.25642
],
[
0.63794,
7.84195,
1.01914
],
[
3.91472,
4.20621,
2.80485
],
[
4.71681,
5.59808,
0.19083
],
[
-0.03902,
-0.32112,
9.41177
],
[
-0.28545,
9.02273,
5.9974
],
[
8.49423,
5.07759,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3999"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3918003701620550905421643 | 3918003701620550905421643075551263059860796131533162625433238364822769319426077662220246028901561472542930682626290946826838040978841736925933204076115113 | 2025-04-16T17:20:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.55373 | [
[
-2.648257,
-2.701293,
-1.123741
],
[
-0.63363,
1.511349,
-0.144461
],
[
0.081233,
1.706567,
2.053145
],
[
4.537869,
0.01671,
-0.281825
],
[
0.364159,
-1.185865,
0.46999
],
[
1.095002,
0.290428,
2.21572
],
[
-2.4304... | [] | null | null | null | null | null | null | 6.013822 | 2.571354 | null | CO_1257406914070797905081576 | 12574069140707979050815766603172321220865782040669685843555197586623804064311010184416541255160200348925906199658682551764704185447936541251033737679826880 | 12676934647793176738805512242075074676523238539877537331177827148277421721507683624579919832956974350326395134955478759958059144079826700491465822246615557 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.35486,
3.09394,
9.38829
],
[
1.1687,
7.42748,
0.5876
],
[
4.23395,
3.83941,
2.62397
],
[
5.23015,
5.70146,
0.22208
],
[
0.38687,
9.17771,
8.36114
],
[
0.09622,
8.49402,
5.63744
],
[
9.25751,
5.20333,
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_232"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3924206077264948747834500 | 3924206077264948747834500880632780418188178317950953042585898622860699554295431735448621543716430005622181214125779226977987526075734249318511348547217021 | 2025-04-16T17:13:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.603423 | [
[
1.256016,
-1.587606,
0.324566
],
[
-3.132878,
-5.171541,
0.594908
],
[
-1.724602,
0.278591,
-1.104328
],
[
-2.717609,
0.402316,
-1.135378
],
[
2.480661,
-1.145462,
2.349559
],
[
1.290274,
-0.496185,
-0.097572
],
[
... | [] | null | null | null | null | null | null | 6.075663 | 2.830256 | null | CO_2082309886029984473242747 | 2082309886029984473242747173528867334286225375819133952875906458935399383722080921630539063860673484456710436471578909164389441702662243749862265929698564 | 8324267391326957016363670388794285864956310052454385333491564976781260657497237380467765559774240471526418752240063152923368530534330719908969421665738232 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84393,
3.15763,
-0.27774
],
[
0.07321,
7.55662,
1.38178
],
[
3.93122,
4.00008,
2.7815
],
[
4.48702,
5.23096,
-0.01514
],
[
9.40668,
-0.60463,
9.30283
],
[
-0.08166,
9.26582,
6.30536
],
[
8.37459,
5.34602,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3531"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3918068645566207461745477 | 3918068645566207461745477019876101583809860521923690239154904260546014151857879079583634887713866421736152028439660306399337429361362675800593613089441422 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.091074 | [
[
2.743324,
-2.444776,
3.891193
],
[
-3.68453,
-3.257903,
-1.099267
],
[
4.661561,
-1.387154,
-4.437413
],
[
-1.29664,
1.260214,
-2.31253
],
[
0.813786,
-1.092101,
-1.045171
],
[
2.768765,
1.512476,
-0.793853
],
[
-1... | [] | null | null | null | null | null | null | 6.583691 | 2.878609 | null | CO_6966332865195782612625448 | 6966332865195782612625448004735691844107449462838016986153607129975816825633021377069246571762970946699872990498012324478254963924126279332159415872132715 | 2187236360481547262503273679477462881384279517334268089806152460507918488361268927734399044255076910258622675298749462085821934713173765225124452565433021 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.26292,
2.48353,
9.47248
],
[
0.56402,
7.29284,
1.49594
],
[
3.73671,
3.95857,
2.87043
],
[
4.5652,
5.11903,
0.10129
],
[
0.2928,
9.66053,
-0.49688
],
[
-0.03434,
8.74604,
6.51817
],
[
8.68717,
5.21745,
-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_1619"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3924509303972618064037073 | 3924509303972618064037073078662380070330946502425381341115672001896367914775446471331372115690985908556825757377788575699034222214594738135198857656612872 | 2025-04-16T19:02:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.832713 | [
[
1.570774,
-2.865716,
0.04024
],
[
-3.05849,
-4.764786,
0.787899
],
[
-2.736654,
4.3583,
-2.307862
],
[
1.288321,
-0.026443,
-0.787813
],
[
1.703056,
3.763774,
-1.156178
],
[
2.421341,
-0.540828,
-1.937254
],
[
1.74... | [] | null | null | null | null | null | null | 5.716496 | 2.909858 | null | CO_7046239117709818402667872 | 7046239117709818402667872751306210535761977962930345390791712667040144163510067033546477338105693539744222302907066495480177146875182459614389580031945110 | 8755474479574397712945408723026953700577691923140840893243464318940382646241814884332692833458065864450618421423372771965594037008293064924756761761543952 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4433,
3.84506,
-0.42481
],
[
0.49257,
7.95745,
0.5651
],
[
4.37841,
4.10481,
2.77889
],
[
5.13981,
5.9421,
0.26453
],
[
-0.16695,
-0.12179,
9.21635
],
[
-0.1241,
9.14005,
5.74142
],
[
8.6942,
5.35566,
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_4530"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3895995440699526794607122 | 3895995440699526794607122598928115711886620228177886508880207852697675589969608517165195562773113121071902541695422548040990221796446248745476767441629121 | 2025-04-16T16:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.737079 | [
[
0.529231,
1.194204,
1.312218
],
[
0.341869,
-2.998853,
3.345512
],
[
-2.360306,
-0.492578,
-1.094573
],
[
-0.062454,
-0.426808,
-0.570872
],
[
-1.412753,
-1.359182,
3.450604
],
[
2.244268,
1.924121,
-0.69344
],
[
-... | [] | null | null | null | null | null | null | 6.461623 | 2.913495 | null | CO_6179417171628966461118131 | 6179417171628966461118131239515710373121138705721875643771395851402151759882356707956716859429061684107393307210116201611075302102160931848114715828080275 | 8037072323576633373611049283954594532563371181605451057426789819926375018401446096494860078506694814303182215316314420537983867833927775584091153684095415 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72111,
2.51801,
8.9655
],
[
0.90856,
7.64465,
0.33102
],
[
4.40341,
3.99133,
2.64563
],
[
5.11174,
5.54718,
-0.06176
],
[
0.20238,
-0.40556,
8.64526
],
[
-0.28494,
8.75502,
5.4395
],
[
8.98331,
4.79306,
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_9938"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3892671915638050795964955 | 3892671915638050795964955215848000977619288254279240443185481359148234287373741634842971799881382229455349344478680910796464686130305977714584729056469629 | 2025-04-16T17:55:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.907767 | [
[
-1.835422,
-1.162896,
0.47964
],
[
2.222936,
-1.282991,
-5.273631
],
[
2.639669,
-1.687341,
-2.581804
],
[
0.561815,
2.129776,
-2.094093
],
[
-1.823525,
-3.387531,
-3.465352
],
[
-0.434729,
2.427846,
1.442541
],
[
... | [] | null | null | null | null | null | null | 7.185435 | 2.88824 | null | CO_5016071150277198859949518 | 5016071150277198859949518792527404342629393820850358732970464808141853594094783656537446610741071387429865631302760255689375960056842253079115247273984744 | 6730626226777349092933365173500643047802796187790071273914372304932566151318422486341514924387902139442032601339583261188841962091454594074827636352323455 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65155,
3.25064,
0.17608
],
[
0.04259,
7.8744,
1.53533
],
[
3.52784,
4.0487,
3.0133
],
[
4.4012,
5.30934,
0.38117
],
[
9.57031,
-0.31989,
9.50627
],
[
9.62997,
8.72406,
5.96224
],
[
8.38102,
5.79943,
-0.24... | [
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_455"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3898415536793526548156882 | 3898415536793526548156882249215408047711475129230732730573908763879703077116769093841782226638386041481795361481770669944807772546653270652644014949228227 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.582887 | [
[
0.599175,
-2.70253,
-2.809073
],
[
-5.003277,
-0.240298,
1.30078
],
[
-0.956998,
-1.17033,
4.649076
],
[
-2.338256,
-0.382443,
-1.595844
],
[
0.251944,
1.316462,
-1.776612
],
[
0.993167,
-1.723311,
1.930186
],
[
-1... | [] | null | null | null | null | null | null | 7.242845 | 3.011111 | null | CO_4413479329271047790241937 | 441347932927104779024193746350639363210573615926895918807855821610287991232445135135115285346653589548344455068903049000441051728905397427511346387675922 | 11661348980178727630080793879721812303276231817769478664651339129950088562446123530194230402533022333537342244594090217256789893889351381784092503063627343 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82968,
3.37708,
-0.25177
],
[
0.25073,
7.77315,
1.15091
],
[
3.81416,
4.21367,
2.76085
],
[
4.60694,
5.52046,
0.1722
],
[
9.30203,
-0.52246,
9.30318
],
[
-0.17069,
8.98251,
6.16398
],
[
8.58002,
5.68528,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7111"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3909533758750418888314582 | 3909533758750418888314582569278979381411212590487786326776322172865551579291453942622558769171428053667833621933149768810395893580440564126969256314054370 | 2025-04-16T20:14:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.102856 | [
[
-2.47748,
0.280992,
0.058317
],
[
2.425106,
0.643564,
-0.388324
],
[
-1.324338,
-4.156987,
-0.122812
],
[
-2.554793,
-2.541348,
2.03376
],
[
1.321528,
0.03805,
-1.705203
],
[
-3.867306,
-1.141436,
-1.333586
],
[
0.... | [] | null | null | null | null | null | null | 7.630985 | 2.898788 | null | CO_5243629424517818645710471 | 5243629424517818645710471742360454258885551334036651761653141294098834696248688939627284675517361134098998939651251461571515483345864580214870434748596519 | 11704435403842784101710229032559277394315707080698095992865503600625924575466478055414246443769239916495277987847117781491618861400404279259556397989505228 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0698,
3.33742,
9.02769
],
[
0.98455,
7.89747,
0.50079
],
[
4.15449,
4.71018,
2.78763
],
[
5.21494,
6.14588,
0.04398
],
[
0.09621,
-0.22127,
8.92694
],
[
0.05317,
8.95427,
5.57753
],
[
8.84162,
5.34934,
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_4473"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3909136696234371604372875 | 3909136696234371604372875561442845567196662485652455982601459875731132200129940536275434691406816368918681862798196782763958571349658874291560810404315535 | 2025-04-16T18:22:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.64554 | [
[
3.661845,
-2.859644,
-0.935026
],
[
-1.033371,
-1.789485,
0.527001
],
[
-0.226078,
-1.125781,
-5.107972
],
[
-2.797461,
-1.570423,
-2.405531
],
[
-0.163965,
4.315304,
0.138231
],
[
-0.828166,
-1.465819,
0.291572
],
[
... | [] | null | null | null | null | null | null | 6.744604 | 2.894447 | null | CO_7738173006065807703429003 | 7738173006065807703429003004535069404073473662460703190723346557922222161820002704521175106649034471576216611726429910777976024786136544912055469233409673 | 7835637648121289741578068574934173397019674312547903505566236405957537734691688381296975760908985537086059460333982642544939224790844787357032706762254707 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14089,
2.98558,
8.88402
],
[
1.46946,
7.74334,
0.06399
],
[
4.53533,
4.28569,
2.5472
],
[
5.54917,
5.78315,
-0.14017
],
[
0.42088,
-0.44884,
8.43235
],
[
0.557,
8.96962,
5.17843
],
[
9.41409,
5.01876,
8.2... | [
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_133"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3920221631841994827822113 | 392022163184199482782211348304271831448257204592960349144610522918180742928793466897885130201825052484598549673544057879298621488481557987108795312695976 | 2025-04-16T16:54:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.430156 | [
[
2.212454,
1.615174,
0.781755
],
[
0.593035,
-2.514111,
4.197035
],
[
1.719257,
3.150335,
1.458019
],
[
-2.084721,
1.817961,
0.831823
],
[
-2.79291,
2.752898,
-2.326197
],
[
-3.957487,
2.211502,
-1.088522
],
[
-4.10... | [] | null | null | null | null | null | null | 5.873044 | 2.658062 | null | CO_7502102710279092462489546 | 7502102710279092462489546988725755182743584564400164175411512971969246641817392585388360759502629783820187739413817155895730641951629662444478748103609943 | 9908525465129310331920531440903119956177953436070141360915063507616288320201213855093756855835966175041432207074590852960924311429109734303878723794218207 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83963,
2.95049,
-0.1526
],
[
0.5828,
7.3113,
1.21121
],
[
3.8487,
3.68815,
2.95041
],
[
4.59497,
5.13519,
0.27513
],
[
9.52029,
8.83543,
8.96524
],
[
0.07334,
8.47873,
6.5359
],
[
8.93422,
5.28377,
-0.102... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4715"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3920408326287675091076160 | 392040832628767509107616013812674883852515203374374030691456966626629261055459965038563356683947833839372475169865721483849683515615861349202388033136243 | 2025-04-16T18:29:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.762692 | [
[
0.63787,
1.89295,
-2.939247
],
[
-3.355022,
3.38935,
2.930415
],
[
1.455198,
-3.030726,
-0.957056
],
[
1.591097,
-3.504641,
-0.969769
],
[
-0.525889,
-1.771936,
-0.877446
],
[
1.39672,
2.821761,
0.642385
],
[
4.675... | [] | null | null | null | null | null | null | 7.108825 | 2.930862 | null | CO_3419938042439359833811521 | 3419938042439359833811521884521056151601937249505990152501201984302042489015049121262781361720758629215548535109484198842490956518777705175441826525138082 | 5677974156361268560692337236771258741503009632435467450124701904111563547495246345866390424790810913680388555153295992472839738979236928775519220588698546 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5627,
3.85031,
-0.19339
],
[
1.22151,
7.90368,
0.42204
],
[
4.0659,
4.46718,
2.80222
],
[
5.07424,
6.0203,
0.21966
],
[
0.12441,
0.00358,
9.06412
],
[
0.01619,
9.02741,
5.65822
],
[
8.91247,
5.5656,
9.022... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1493"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3920418222717975453006874 | 3920418222717975453006874487776703611812193895398411823130190979105922271475982051702031625559471115771071314003011005394949329027406685054414019373795002 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.91025 | [
[
-5.674595,
-2.236828,
-2.256608
],
[
0.398195,
3.395723,
-0.860808
],
[
-1.007362,
-2.131638,
-3.935425
],
[
3.101491,
0.207145,
1.358634
],
[
-3.623523,
-0.162044,
0.183774
],
[
-2.881661,
0.180062,
-0.807247
],
[
... | [] | null | null | null | null | null | null | 6.842246 | 2.859526 | null | CO_1194080612950464153881682 | 11940806129504641538816825227416643603659273259991842892917110029464243672237138094794594206366960357887272228711822078727792451839678124256411508364494047 | 8798410427707033978497095331131548553629745632588897861462906338605974889865141472103052673755712006250707320553325233773842267688079316055207617051568673 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19131,
3.17274,
-0.13467
],
[
0.99239,
7.17114,
0.60704
],
[
4.12238,
4.05094,
2.88778
],
[
4.93997,
5.48192,
0.37506
],
[
0.18568,
9.02119,
8.56107
],
[
0.23345,
8.61931,
5.72913
],
[
9.32364,
5.3215,
-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_1199"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3921508833202526974624870 | 39215088332025269746248708576294295621526449578416684904776079549941036915568644240114043654010124458144443081841541624651648563723029038679359673969824 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.949049 | [
[
5.090886,
-0.171618,
-0.197634
],
[
1.265581,
-1.460452,
-0.23068
],
[
-0.288962,
-1.723952,
1.243042
],
[
-2.989242,
-2.483738,
-1.802597
],
[
2.739611,
-0.091363,
-7.670263
],
[
0.016458,
-0.606483,
4.084478
],
[
... | [] | null | null | null | null | null | null | 8.656836 | 3.135053 | null | CO_1714906432707370739094153 | 171490643270737073909415358239357062293863706621231203112497406111970703851941514781800659441064499528435421314412476878224438551496946294762467814890617 | 1751347800079396834782325970524422186990068415770497906314670528570614692119572163751270241179233460658081386585962673580333033147960307939112999080119187 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.15126,
2.78101,
-0.28579
],
[
1.02311,
7.08126,
0.92913
],
[
4.05439,
3.68309,
2.73674
],
[
5.26006,
5.11404,
0.43403
],
[
0.17944,
8.98927,
9.15494
],
[
0.36824,
8.47031,
6.05161
],
[
9.09495,
5.09897,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5837"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3920153898741900222794313 | 3920153898741900222794313559622898351949821276204454627718553954779202375634308096666679299147415617538798287559751969306762161908647774758581769903276309 | 2025-04-16T18:14:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.485397 | [
[
0.121675,
-3.036781,
-0.832783
],
[
3.231979,
4.229835,
2.677112
],
[
1.908334,
-1.839949,
0.157783
],
[
1.672629,
-3.814421,
-1.814108
],
[
1.550127,
1.334778,
1.104169
],
[
0.785764,
-1.231319,
-2.151722
],
[
0.9... | [] | null | null | null | null | null | null | 7.393975 | 2.969138 | null | CO_1031250571158754097357442 | 10312505711587540973574423554581546941574458799707896234491034742726144547814116130518539693899842137334655890460576766635866893435667597895151363634766153 | 11930710961593685283438297637658783688167219925008820837216812964314960739073305681423111576804421901853435672219943392641869076011360811849002925244263989 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32927,
3.23896,
-0.34005
],
[
0.79744,
7.29556,
1.275
],
[
4.03409,
4.03395,
2.85561
],
[
5.13043,
5.57252,
0.42966
],
[
-0.03172,
9.09427,
9.20186
],
[
0.20038,
8.68543,
6.38359
],
[
9.29941,
5.31884,
-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_5430"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3917222231132852734890368 | 3917222231132852734890368723952169532745800467544748314967025746714715576539713308221964188636499892325866823325875279624002648890981231499900256398906249 | 2025-04-16T18:16:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.334577 | [
[
-3.175431,
-1.05106,
3.801453
],
[
2.96322,
1.417351,
-0.837232
],
[
-1.978723,
-0.540042,
-4.41137
],
[
5.282235,
0.541413,
-0.408281
],
[
3.179204,
2.088593,
4.271643
],
[
0.371263,
6.555866,
5.494557
],
[
-0.860... | [] | null | null | null | null | null | null | 8.561972 | 3.269776 | null | CO_1174179346776771792906637 | 1174179346776771792906637367219904441258269843211066381689600919735590028619247178822581414168747556720073336978722536745671142723996532914823838849831976 | 11095343118554318533144301754965484198449931058514920278132121709888533449150496135039167606781654826331218745006779792019297950092870726884440350389459587 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18872,
3.40946,
-0.33914
],
[
0.78865,
7.44915,
0.88216
],
[
4.22168,
4.18732,
2.84882
],
[
4.95794,
5.71765,
0.30453
],
[
-0.31435,
9.15786,
8.60033
],
[
0.03532,
8.76633,
5.83404
],
[
9.13208,
5.50972,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3381"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3917378576112766574261894 | 3917378576112766574261894197394045804988688466739487015698129859845578706103663567246121627207858644877718861200425896765681975296471729145383504780775601 | 2025-04-16T17:50:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.632166 | [
[
-0.349585,
2.056427,
-1.145043
],
[
-0.397189,
-0.06329,
-1.769778
],
[
-0.70378,
2.571527,
0.727371
],
[
0.431142,
0.481282,
-1.00818
],
[
3.821077,
-0.387537,
2.18042
],
[
-2.895884,
2.289823,
-4.164281
],
[
1.67... | [] | null | null | null | null | null | null | 5.779899 | 2.680551 | null | CO_5791432123357049446948871 | 5791432123357049446948871891837897292714485948109621258648030478375333964587180699684377248265387147208039740445387570466549466448288420213058238300760437 | 12193881931696736936816454000372909400731203987960991712758909759744560720583289940567561813100789073775385443584191326494479416862296667173898989058271289 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37923,
3.67681,
-0.24104
],
[
1.05101,
7.67604,
0.59782
],
[
4.18795,
3.96506,
2.67136
],
[
4.95945,
5.71054,
0.34899
],
[
-0.07548,
-0.34447,
8.93337
],
[
0.2822,
8.87533,
5.7113
],
[
8.7885,
5.19606,
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_2463"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3923530961732134394701112 | 3923530961732134394701112721350847428128178206222937482396078904643716400551408261643399806841403545865496208809159707632886408353138915678707224255334281 | 2025-04-16T16:48:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.306103 | [
[
0.497737,
0.321747,
-1.715539
],
[
-1.363928,
-2.054637,
0.111579
],
[
5.908978,
-0.837493,
-1.891336
],
[
-1.412426,
0.950766,
-1.82641
],
[
2.243626,
3.06338,
-1.986144
],
[
-2.663786,
-3.013257,
2.444126
],
[
-2... | [] | null | null | null | null | null | null | 6.628462 | 2.520456 | null | CO_2859607095522611544779713 | 2859607095522611544779713461699087546235893656646636293860605407814205534025754931964113383195817058499550940149988723815883265332303350298542009656979019 | 6312173625453927752853971513903731417175526099875189516807518024805474498608625437760198818644052923698445822554685521829774030552839013460996544903533268 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33171,
3.98343,
-0.00357
],
[
0.87974,
8.20633,
0.74589
],
[
3.97013,
4.51094,
2.92129
],
[
4.92098,
5.91731,
0.5214
],
[
0.25931,
0.06805,
9.2631
],
[
0.21263,
9.39805,
5.87922
],
[
9.26144,
6.1813,
-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_7580"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3922850180024710584946867 | 392285018002471058494686745530609622843513807827475156839152280893308900051948095877491301478760816310097959577229647159692879581474778896714358619644683 | 2025-04-16T20:44:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.487652 | [
[
-1.817065,
1.264485,
2.610964
],
[
-0.04404,
-4.684837,
2.575974
],
[
0.347736,
0.381694,
0.205469
],
[
-2.289272,
-1.379987,
0.827756
],
[
2.282611,
1.798237,
2.299918
],
[
-1.528634,
-0.964997,
-1.075909
],
[
-3.... | [] | null | null | null | null | null | null | 6.539432 | 2.870054 | null | CO_1172837024267532099780633 | 11728370242675320997806337242433473658174659091511918540389959434838610457520728942457971630118469650087825824195004616663319368056084926199833320382892662 | 6773598301664078421740373713473804253756306005622489228086070887532838513660958159782655960452641960224749562081916536084511922708778634394586467807467764 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2978,
3.50885,
-0.24423
],
[
0.82139,
7.56724,
0.62386
],
[
4.10861,
4.21092,
2.89984
],
[
5.02845,
5.69322,
0.23659
],
[
-0.01937,
-0.43606,
9.357
],
[
0.04143,
8.6294,
6.10893
],
[
8.68985,
5.23479,
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_5184"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3903185463723261154469128 | 3903185463723261154469128067943125507918326829887053654045189398619999141410937007595700033355409796732597991859893355633980865596663723075750067560983995 | 2025-04-16T16:50:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.369197 | [
[
-2.215954,
0.162419,
0.811414
],
[
2.142326,
-0.953217,
-0.476002
],
[
-0.405089,
-1.742955,
0.466627
],
[
-0.851683,
-2.403722,
0.155737
],
[
2.992074,
3.196459,
4.716887
],
[
-0.783238,
0.072416,
-0.426116
],
[
-... | [] | null | null | null | null | null | null | 7.443028 | 3.299622 | null | CO_1259417492332379106065069 | 12594174923323791060650697387398309016176701372512570500497482344788967954903235860195959976958172706504346708492008046784796396787455176430179383451754030 | 11738535889372420780155662576894750418324296827536225086761575211297352754653164011683726125853785027228370005171810298293064296348946178166197697188706756 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98662,
3.31155,
8.96897
],
[
0.54941,
8.04543,
0.26826
],
[
4.45219,
4.28742,
2.36089
],
[
5.16795,
6.22705,
-0.10863
],
[
-0.12261,
-0.09581,
8.65837
],
[
-0.06515,
9.22135,
5.31743
],
[
8.84095,
5.43987,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5640"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3904655982799314286618406 | 390465598279931428661840668217953147419303945782277080038086488890790407640711639977625669540439352716074375116778363734693113540293937583524494675511147 | 2025-04-16T18:04:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.276091 | [
[
0.701256,
-2.144884,
-0.346823
],
[
2.027392,
2.316539,
1.492101
],
[
3.754225,
1.027449,
-1.225049
],
[
0.702978,
0.206037,
1.489139
],
[
1.349557,
-0.074798,
-1.295727
],
[
-5.503003,
0.190061,
1.987136
],
[
0.72... | [] | null | null | null | null | null | null | 7.318604 | 2.936724 | null | CO_1209127364585956427312929 | 12091273645859564273129290255752208249441092965485869727973198540233663830416571366002316889927361503383102285502638401724498726046828433268534250702819309 | 758161912656428254350040160258454870428936054558431282689845073690624801054429173781061917599454137450557115797192760634305746504581132546777743999331745 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.39338,
3.24499,
-0.44575
],
[
0.48325,
7.41269,
1.196
],
[
3.87396,
3.97674,
2.76593
],
[
5.03098,
5.30944,
0.18393
],
[
0.12621,
-0.50818,
9.82361
],
[
0.30462,
9.01492,
6.23254
],
[
8.59593,
4.9332,
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_8270"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3904009810630391082198918 | 3904009810630391082198918725938487302187695165714404127785547379557875101184562829055986922535542175395798502593811697542352748541878341199039530292899478 | 2025-04-16T17:08:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.571521 | [
[
-0.030718,
-1.690669,
-1.707858
],
[
-0.126902,
1.955835,
-1.618029
],
[
4.128349,
-1.549777,
0.222426
],
[
3.519216,
2.454306,
1.310422
],
[
0.827798,
4.111245,
-2.146609
],
[
-6.597044,
4.287867,
-2.28789
],
[
-2... | [] | null | null | null | null | null | null | 8.193975 | 2.755438 | null | CO_1143165853260630874615606 | 11431658532606308746156060933465878279107028712932344456233520126245503867224895785334701223591649645624784860408881775617537620928687017020718437227455491 | 3837203091814302142451847724291297353575804145599787882996569271230898129909784421379722038041227703718894656131927748750313976321372187658201352036283514 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79274,
3.22811,
-0.12086
],
[
0.27047,
7.54988,
1.09209
],
[
3.89078,
4.13681,
2.9746
],
[
4.4413,
5.3224,
0.18681
],
[
9.43713,
-0.43575,
9.31385
],
[
-0.0102,
8.79574,
6.25649
],
[
8.75445,
5.38999,
-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_4078"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3908001766754366608123309 | 3908001766754366608123309466364010139054912466708065687579067902374244265805439003088015707250717276447391055703725268307862630689418706223227063938024404 | 2025-04-16T21:30:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.171628 | [
[
0.595233,
1.129159,
4.483074
],
[
-5.411557,
-1.964916,
0.098437
],
[
0.086179,
0.516878,
-1.201686
],
[
-2.792408,
4.714397,
-0.323489
],
[
2.386151,
1.781914,
1.024288
],
[
0.1481,
-4.361634,
0.085519
],
[
1.7949... | [] | null | null | null | null | null | null | 5.758084 | 2.736257 | null | CO_3656837703111844617694062 | 3656837703111844617694062623892714891654650807448989202838045014613285302776492400243339005994907244910033697764663205298033124262748040561431697964077325 | 7237811138433594554096846272881755610029476040050368637157735010428992798242673780683881286170483408222928530864787153677097231349954288803927018422374836 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79647,
2.74122,
9.31479
],
[
1.0522,
7.57203,
0.59369
],
[
4.33408,
4.13142,
2.87727
],
[
5.2215,
5.4172,
0.29215
],
[
0.37092,
-0.38794,
9.15369
],
[
0.39204,
8.85994,
5.85
],
[
8.69586,
4.98734,
9.05092... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9373"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3902146454969798869970149 | 3902146454969798869970149556178663653856229114005120068610911643177212804678207586474889390329115696549458119060921773944243458393065847277850482620594450 | 2025-04-16T17:13:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.036762 | [
[
-4.545949,
-2.583978,
-1.410638
],
[
0.889831,
-1.793922,
-2.634361
],
[
0.122491,
4.309266,
-2.873173
],
[
-1.033977,
1.519228,
3.633542
],
[
2.399486,
-0.60492,
2.089003
],
[
-2.180533,
-1.724464,
0.00599
],
[
-1... | [] | null | null | null | null | null | null | 8.56527 | 2.599063 | null | CO_2343501079705943327067501 | 234350107970594332706750102430489977244780355259790230776102906969993252764026399795018187488093520943237639556641821862907556764043877654380321484777188 | 2010949695476560286515593865646899599755561143508446703875291893579977231338727599721802000834500585601459824056352372910059112548056376882710992036021254 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50868,
3.31732,
9.22168
],
[
0.9943,
8.21635,
0.5399
],
[
4.38852,
4.12703,
2.64928
],
[
5.45399,
5.89985,
0.10662
],
[
0.33069,
0.00831,
8.79352
],
[
0.33231,
9.03881,
5.52461
],
[
9.18919,
5.44117,
8.82... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6168"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3913189626408856844292752 | 3913189626408856844292752785509938630494378945597643647576391685836317571287207059607466047014214344607065777361136436549425596498770681399395932846357337 | 2025-04-16T20:05:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.43732 | [
[
-0.98032,
1.383888,
2.488824
],
[
0.914669,
1.619118,
0.304114
],
[
-1.029293,
1.209383,
0.151076
],
[
0.545035,
-2.573809,
-0.103395
],
[
-1.13877,
0.824412,
-1.198639
],
[
0.213554,
-1.811303,
-2.05982
],
[
0.444... | [] | null | null | null | null | null | null | 5.981031 | 2.49546 | null | CO_7988190380323511325752386 | 798819038032351132575238631630202163570536983336398371125685218854975290453062914551587648769686193894837393137397314304297048262401171953533960254752849 | 8653089116643728449819619107526493394120197585596565648952909701103959098672599035665276948413548519314871572708081793111411694014006222564972470724068858 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77325,
2.87081,
9.24787
],
[
0.48001,
7.77004,
0.53241
],
[
4.14884,
4.1511,
2.83255
],
[
4.91028,
5.55788,
0.16108
],
[
-0.20374,
-0.00986,
9.11257
],
[
-0.0417,
9.20648,
5.74853
],
[
8.75132,
5.03571,
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_903"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3905235172862874680605727 | 3905235172862874680605727847185306448477338281075039065786597812408797311785867213386346978081539685578815003863455818349688128037497316086317133837407819 | 2025-04-16T18:08:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.716847 | [
[
-0.20952,
1.590917,
-2.401392
],
[
2.256765,
-1.040447,
0.741565
],
[
-0.42575,
1.665638,
0.983007
],
[
-0.358048,
-0.684326,
-0.460557
],
[
2.399561,
0.024841,
-0.291103
],
[
-0.928959,
-0.668012,
-2.259022
],
[
-... | [] | null | null | null | null | null | null | 6.250303 | 2.433306 | null | CO_8319327660739968286361289 | 8319327660739968286361289395245854991454643837335142209793437788732610100917516958174226812022979018269398585175527196954835348411999157953606964643220838 | 1738976412096963301086825433857660312973899981460894133779025017655493065535019229523511440801270463940235282853575621946889351713164178876381137471390255 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.55513,
3.55163,
-0.04032
],
[
9.80206,
7.51273,
0.70019
],
[
3.59398,
4.07097,
2.86144
],
[
4.27537,
5.81864,
0.24472
],
[
9.5701,
-0.47704,
9.22956
],
[
0.01509,
8.82107,
6.31471
],
[
8.56129,
5.43329,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_489"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3905651120940753278094436 | 3905651120940753278094436868641666042543830541884845251263774458975914844619499418301920650484649553150982773398914801886720043833992475942599344677093488 | 2025-04-16T15:40:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.001999 | [
[
0.374878,
-0.001958,
-1.242026
],
[
1.589883,
3.241039,
2.271324
],
[
0.047346,
4.940958,
-0.223708
],
[
0.268435,
-4.80225,
-2.237319
],
[
-3.824375,
2.9368,
-1.762574
],
[
-1.039636,
-1.73927,
-0.497686
],
[
-0.0... | [] | null | null | null | null | null | null | 6.945209 | 3.02117 | null | CO_4770823015894520538214411 | 4770823015894520538214411546191881375769478521202455508394896770475318125216072479206125600853985972013822025038856227555386009799093482590815073175386489 | 5496378397131800550106117583064078310351419120945658929814465385422105549313853182398924046832039667460190844007013520423811403603322862146567122817840670 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96054,
2.78226,
9.37544
],
[
0.81478,
7.28785,
0.59581
],
[
4.09725,
3.98445,
2.82466
],
[
5.11042,
5.58757,
0.24652
],
[
-0.05357,
9.21582,
8.93908
],
[
0.25099,
9.08512,
5.88842
],
[
8.78306,
5.03328,
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_2162"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3914568532811345344763730 | 3914568532811345344763730619054293463793520796065651738961972086239031084447099997844502098195260297333040622647012979184076590093363463387449978957932036 | 2025-04-16T18:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.479369 | [
[
-0.32769,
1.750029,
-0.379717
],
[
-3.197221,
-1.44068,
-3.485023
],
[
-1.800079,
0.069735,
1.38731
],
[
-1.218206,
1.814145,
1.292418
],
[
-5.131513,
-1.265076,
2.079232
],
[
-0.921035,
-3.216739,
4.085236
],
[
0.... | [] | null | null | null | null | null | null | 7.557026 | 3.129777 | null | CO_3736182554422382660951232 | 3736182554422382660951232626916762695811644533302696891103436970856534530729634104070932881058850858540247255969571217836097929717266619048366411198242175 | 4302965589575898696240921309054742777115663927264563070283977568506425021762309431473823307842995220304200298073480465535405077410751276397150438460392265 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45935,
3.03646,
-0.43121
],
[
0.86877,
7.13664,
1.04424
],
[
4.24449,
3.73443,
2.67143
],
[
5.02137,
5.13381,
0.12042
],
[
0.17304,
8.84622,
8.91753
],
[
0.13485,
8.80888,
5.90848
],
[
8.72304,
4.74264,
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_4834"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9879902779269112345103373 | 9879902779269112345103373190802455579201752385079676990565355109447302937424350947662685922282629753795286749302748809753932884917059537407138242372912814 | 2025-04-16T17:31:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.774362 | [
[
0.284811,
-5.02578,
3.851668
],
[
0.517765,
2.555629,
-0.063868
],
[
1.480818,
1.037049,
-1.837984
],
[
-2.013735,
0.312398,
0.014499
],
[
2.387529,
3.728461,
1.549654
],
[
0.658087,
-2.277166,
-2.49789
],
[
0.6675... | [] | null | null | null | null | null | null | 7.026725 | 2.758496 | null | CO_1272946447747476018746991 | 12729464477474760187469912120696313602173376233931848390603411975875344222374833232939189984267369991755423945120014975818657455199930800153721553022536722 | 9638699089148807618993522244060732307003801505909113679014102304348904367428225170924362901057740962814454388004009092138701328778836450118551411910293921 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3314,
3.12411,
9.26872
],
[
1.49125,
7.57669,
0.37114
],
[
4.74722,
4.29266,
2.76233
],
[
5.555,
5.79679,
0.17027
],
[
0.70293,
9.08486,
7.93928
],
[
0.06775,
8.96258,
5.30071
],
[
9.20014,
5.03005,
8.873... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_662"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9884597493806203968584899 | 9884597493806203968584899173122026366282321023938523596347150388361647638282289078659073724492417182029230381593374042531284867507863702065696884747007052 | 2025-04-16T18:31:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.235847 | [
[
0.397935,
-1.293694,
-4.616863
],
[
2.269451,
2.466242,
0.484787
],
[
2.689511,
-5.353801,
3.404772
],
[
-0.38884,
-2.638434,
-3.744106
],
[
1.178518,
3.020183,
5.33892
],
[
-3.777288,
-1.339719,
-1.873462
],
[
3.2... | [] | null | null | null | null | null | null | 7.817319 | 3.211474 | null | CO_1277429979225427687818588 | 12774299792254276878185880229300351910287520527796136454890432770211468912592261993580278345192920147817031924984044384267124971280766803691525112347337862 | 6460587606854892013448482595269482641696499035924284448791443823873392271477796215055032421592913278448312156963181903959751242984593671620269683138608095 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23195,
3.07507,
-0.08122
],
[
0.7219,
7.04652,
1.21649
],
[
4.10493,
4.07167,
2.87187
],
[
5.03418,
5.28945,
0.48153
],
[
0.06069,
8.9641,
9.22261
],
[
0.33223,
8.46138,
6.47934
],
[
8.7685,
4.75242,
9.14... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5408"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9883194246715256603320894 | 9883194246715256603320894927191426623496786273815229297930566859026811859140977760062003980699123228040465865089113811446142510289624297075883082171023383 | 2025-04-16T16:10:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.265623 | [
[
1.883729,
1.038754,
-0.17732
],
[
0.984084,
-0.778685,
-2.471884
],
[
6.089976,
-0.103047,
3.064985
],
[
-0.314953,
1.871304,
-3.00914
],
[
-1.455072,
-1.336759,
-3.757298
],
[
0.869236,
1.894393,
4.916611
],
[
-2.... | [] | null | null | null | null | null | null | 7.548194 | 2.926863 | null | CO_1117990660453000184497895 | 11179906604530001844978955521972889439693863109293648511343003425787665605704027906728044919520233863600583294002812646077900023783899116915159227038294107 | 10210934050195126528061607892203358731898638675593650231975284456643096544519265326053950308117913239453065282047141038906970083472170914362310197507405766 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.54026,
2.85696,
8.78807
],
[
0.4444,
7.97901,
0.08127
],
[
3.9807,
4.24746,
2.51788
],
[
4.8874,
5.52762,
-0.03199
],
[
0.07587,
0.04001,
8.65391
],
[
0.19866,
8.85546,
5.20599
],
[
8.59303,
4.95213,
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_9224"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9882901642073217027936787 | 9882901642073217027936787532146360046292799896921968265298971371035343181034513666629866889965777063993664007993271131833427383037379826341765869653870601 | 2025-04-16T16:10:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.758119 | [
[
-0.617336,
-0.191587,
0.276151
],
[
-0.329837,
-3.083911,
-1.615688
],
[
-3.568077,
2.925465,
-1.757476
],
[
3.161022,
-0.630004,
1.336542
],
[
0.228372,
-1.564517,
-1.92121
],
[
0.274195,
2.514912,
0.008979
],
[
2... | [] | null | null | null | null | null | null | 7.991187 | 2.793877 | null | CO_3379247736314241561079406 | 3379247736314241561079406994501266182038666913366612422219126505468513798314219089277129726183730178214741575369899518648682486815483374386651897662843262 | 741785820608963285785975649274120374737574201061481013119838499120418221354597483059009264090937711167723701136199526976723219352545529227302761321685684 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02698,
3.36889,
-0.36753
],
[
0.25895,
7.59376,
1.22041
],
[
3.89534,
4.04949,
2.71385
],
[
4.67755,
5.48732,
0.07631
],
[
-0.04799,
9.12557,
9.10389
],
[
0.0959,
8.73264,
6.23566
],
[
8.40036,
5.09271,
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_1584"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9894067695898318021268018 | 9894067695898318021268018022729123954994448672969122166689214287631947630280407662977008684639608545160367856956472260028068919429484628875636619901025674 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.192083 | [
[
-3.169173,
1.148211,
0.533212
],
[
-3.639874,
-1.491161,
0.660313
],
[
1.531436,
-2.971784,
-1.940929
],
[
0.701883,
-1.366433,
5.816124
],
[
4.184997,
1.968071,
4.667664
],
[
2.24438,
-0.333017,
-1.067802
],
[
0.7... | [] | null | null | null | null | null | null | 6.570737 | 2.703907 | null | CO_8413169337776958426404213 | 8413169337776958426404213687258409078091812895254083144403024505414914565409654295844979540959711144153526327999404790543186164535001219086751215826781610 | 10521151773636186586437931610787862221334257109086585651890612560999988153921926795584344443373614114917920217799683919145155953002235406523890200286690108 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94726,
3.46977,
-0.06995
],
[
0.39873,
7.50478,
1.18295
],
[
3.79841,
4.37364,
3.04427
],
[
4.65,
5.83917,
0.14398
],
[
9.3487,
-0.52581,
9.25111
],
[
-0.31103,
9.08346,
6.23578
],
[
8.59499,
5.60372,
-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_969"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9894168387949976573507213 | 9894168387949976573507213334010284709118308962290973104272332226748298552516713693783526411499606609763624219074179137127993095828537126273322879189338408 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.484549 | [
[
-1.185948,
1.193972,
0.031218
],
[
1.681578,
-2.205096,
0.644348
],
[
0.004489,
2.490355,
-1.792731
],
[
1.378102,
-0.629247,
0.266002
],
[
-0.036003,
0.320134,
-1.46481
],
[
0.174318,
3.307551,
1.780595
],
[
0.223... | [] | null | null | null | null | null | null | 9.231058 | 2.85097 | null | CO_8378048769087958637964757 | 8378048769087958637964757071786901879199498035125242392663425053429014167722914799541650400230222875790730509589863284326879059991473094590866764837959930 | 13214973018055116005042379373691501854324299607099347953146559462408516975834254140051860397456058054669535915779597079013243402984107560306497404137624046 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32674,
2.69809,
9.21198
],
[
1.46747,
7.49011,
0.1916
],
[
4.61368,
4.0036,
2.48504
],
[
5.50081,
5.50078,
0.0571
],
[
0.67354,
-0.4931,
8.86217
],
[
0.68259,
8.767,
5.42762
],
[
9.27974,
4.75281,
8.98751... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6807"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9876256677929425767697396 | 9876256677929425767697396571276693545470024255990762382786590297499518909550602904382582491703741861085326634906876470412805235737051804591532625741757652 | 2025-04-16T16:09:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.97513 | [
[
-5.067573,
-2.229218,
1.610524
],
[
1.12955,
-1.427058,
2.28118
],
[
0.662497,
0.330389,
0.388222
],
[
-1.099868,
1.449101,
3.631258
],
[
0.862585,
5.805127,
-0.807212
],
[
2.193543,
-1.650787,
-3.588537
],
[
-1.46... | [] | null | null | null | null | null | null | 6.947544 | 2.89409 | null | CO_1186002950650979171543179 | 1186002950650979171543179197063953007665712209121068209251243057110873039696100503927167708348659807020940453631677357970678773207372659428253160596252787 | 572757664663407028523049592574257030276909656412407765624765304492161767347864944707799630690059891657490043262439848111821870975172023857813753559488622 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21706,
3.71277,
-0.19296
],
[
0.43292,
7.98258,
0.51963
],
[
3.91275,
4.23939,
2.61403
],
[
4.80838,
5.7508,
0.03317
],
[
-0.30807,
0.09146,
9.60158
],
[
0.04893,
9.33997,
6.19116
],
[
8.45435,
5.35289,
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_7641"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9896548167564469854558728 | 9896548167564469854558728082700364741836557562548312135299318367288254856270881455410071701486844315313157251980877198122138320365191001112655910566855317 | 2025-04-16T18:34:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.612295 | [
[
0.690111,
2.467468,
-1.434546
],
[
0.17487,
-1.267969,
-0.596785
],
[
0.508599,
-3.51989,
1.793234
],
[
-4.626885,
-0.507654,
1.765104
],
[
-1.367799,
-1.676941,
-0.821716
],
[
1.722229,
-1.450713,
0.688683
],
[
-2... | [] | null | null | null | null | null | null | 6.477247 | 2.866545 | null | CO_1044452397303777045016911 | 10444523973037770450169118377675718504845996182210563979135665968902620142483300140302865222720242567654198233147105816485514542983114207009681737532582546 | 2433750360965937732884055980935995865043181240991192555464869953732561412749028601252714194066988538852857382201142028898323719564117776772144760949744893 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90536,
3.35326,
9.23993
],
[
1.22495,
7.77642,
0.26152
],
[
4.13267,
4.64328,
2.68472
],
[
5.14347,
5.98829,
0.11987
],
[
0.34896,
-0.28721,
8.80809
],
[
0.07235,
9.13377,
5.40767
],
[
9.09451,
5.32843,
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_4453"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9856869187772516359276300 | 9856869187772516359276300370507322425978830062414795717470909869318692475547551062576331927813702177341087125931772015689447066526603293588418719024066668 | 2025-04-16T17:19:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.969652 | [
[
-1.334274,
2.673889,
-0.011755
],
[
-2.366215,
-2.143364,
0.261213
],
[
0.114014,
0.698717,
-1.387143
],
[
-1.319615,
2.199795,
2.817722
],
[
0.077707,
0.945663,
1.638384
],
[
4.788186,
4.213355,
0.211038
],
[
-2.9... | [] | null | null | null | null | null | null | 7.362107 | 2.833463 | null | CO_1729146004901173227623039 | 1729146004901173227623039658024512018195196669091764696480281230429193890439305686706318492921293168011824814922430247999723478530244370723496084631012343 | 2665417232202951842343062091671450516032122628800013416400884177485639366581924681524062700123176926503446282509287320177874860507157154972919489785690931 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14059,
2.87611,
-0.1746
],
[
0.68492,
7.16454,
1.21071
],
[
4.02246,
3.82444,
2.95539
],
[
4.85041,
5.10388,
0.35557
],
[
-0.11892,
8.96616,
9.25424
],
[
0.05349,
8.26317,
6.36199
],
[
9.16613,
5.00862,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5382"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9856376432929978140984631 | 9856376432929978140984631125060054506749424168369367225604907672519575338589739868842982438408444867090460835446444347232862266324803392686329163176816073 | 2025-04-16T17:56:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.767171 | [
[
-2.022281,
-1.337076,
-1.427168
],
[
2.54888,
-3.700587,
2.859985
],
[
-1.19344,
1.964394,
-2.311017
],
[
0.483557,
1.239882,
1.233946
],
[
1.00596,
0.767273,
4.274749
],
[
2.311709,
-1.606246,
-5.038491
],
[
1.547... | [] | null | null | null | null | null | null | 5.928149 | 2.830584 | null | CO_1175804985482162084373945 | 11758049854821620843739452093272824851695026297049960263345597854374576359313980887358519835240282672568210636270566827561375926145357564057290388707757712 | 7469590408777035041964912396605382290450696823760625265586013150146092400776248187340408825365927368873825981574783308901739077257994484984178101061531543 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97792,
3.49615,
-0.28976
],
[
0.12503,
7.61946,
0.9071
],
[
3.92552,
4.01305,
2.91843
],
[
4.60973,
5.76056,
0.3391
],
[
9.61724,
-0.50046,
8.99208
],
[
-0.08655,
8.92305,
6.17656
],
[
8.62443,
5.6071,
-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_4040"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9856147652820954267229166 | 9856147652820954267229166325690650017808969024034302320617154890308833177231525570852994936581708139773125371819977821397324874705954069625559429233130215 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.41962 | [
[
2.445243,
-1.437824,
0.319756
],
[
0.161999,
-0.300722,
-5.789636
],
[
-0.763937,
5.460917,
2.214276
],
[
2.978659,
-2.726124,
3.171578
],
[
0.529311,
3.158544,
1.894952
],
[
3.730893,
3.443664,
2.425534
],
[
-0.63... | [] | null | null | null | null | null | null | 7.441308 | 3.031754 | null | CO_7993210845674574951947067 | 7993210845674574951947067969054142038387165442158571667483393895247968865138611955367654325895313958363866114324686211334339095611044104655418459789087566 | 5695509662799159423070610514278766663523564931860889976539146047976851380732401013212777716435094579843456626111751654125846475862484685911195805896632762 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79021,
2.43284,
9.21496
],
[
1.13304,
7.40327,
0.32306
],
[
4.3943,
3.45308,
2.7165
],
[
4.87892,
5.2172,
0.00379
],
[
0.23666,
9.1533,
8.27615
],
[
-0.16085,
8.46629,
5.20999
],
[
8.83168,
4.72115,
8.739... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7354"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9858946789565888976224556 | 9858946789565888976224556067436140035480351582347138900846416189392077351424061568965666069235115540432766387754941712859137507543706362174548116401891463 | 2025-04-16T18:09:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.736819 | [
[
0.840893,
-2.592048,
-0.910972
],
[
-2.939916,
-3.546821,
2.358165
],
[
-0.518759,
0.835234,
2.323349
],
[
-2.898714,
-0.00377,
-0.91264
],
[
-5.979339,
-0.683997,
1.472408
],
[
-0.450904,
0.257385,
-2.306693
],
[
... | [] | null | null | null | null | null | null | 6.932317 | 3.263357 | null | CO_7235616762831787054331497 | 723561676283178705433149792879932398298800000128720443255796734695362397585282653991734521167563650415307850969681758997597619923064680736027933715206933 | 6474728765573486510361150395287710178765801688899000457963369765602902659219679079393267033380863479424015162720693586335419377573060549013523831599934729 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74716,
2.61268,
8.95712
],
[
0.95814,
7.68026,
0.36078
],
[
4.37355,
3.99678,
2.5916
],
[
5.20321,
5.53216,
-0.05601
],
[
0.22102,
-0.43309,
8.65755
],
[
-0.22163,
8.75811,
5.47591
],
[
9.02532,
4.83274,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9935"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9858247903828904377152340 | 9858247903828904377152340031188180836669441208452149755057849430633432601898963214436569847042658566726219118310897949688283927036889535001832612055884630 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.621679 | [
[
-1.990608,
-0.685874,
-2.007706
],
[
2.04431,
-2.244526,
-1.083355
],
[
-0.679209,
3.456694,
-1.007692
],
[
-1.899117,
5.153899,
3.863631
],
[
-1.529064,
1.369697,
-0.647065
],
[
0.496143,
-1.682551,
0.245513
],
[
... | [] | null | null | null | null | null | null | 7.760988 | 2.854747 | null | CO_1103724374216791442436989 | 11037243742167914424369894735501277517695221569890154200070230964565644645501374730527626322598899068623525129658909011922059916146457689800115455850066679 | 9150683501166010463723872942109319872571578814912212865682557100363912474453502541589102821052731495627238887345633315672016324269266024245126411318776785 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34144,
3.10762,
-0.36576
],
[
0.61353,
7.5055,
1.25986
],
[
4.15542,
3.86651,
2.80864
],
[
4.94845,
5.21339,
0.10612
],
[
0.22695,
9.18596,
9.09964
],
[
-0.1209,
8.97115,
6.28888
],
[
9.24976,
5.22855,
-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_8295"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9858370228818681285750736 | 9858370228818681285750736475228025906887794810702690340967328257170101368967380977770905403180122648835169271567598338555112561387687826930479988819941342 | 2025-04-16T18:36:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.846541 | [
[
3.76428,
-0.301441,
1.291175
],
[
-0.129828,
1.940052,
0.725603
],
[
-1.605849,
2.54581,
-1.464096
],
[
-0.262437,
0.199542,
0.892157
],
[
0.130021,
-2.963861,
-0.24378
],
[
0.275408,
0.981673,
1.111417
],
[
-2.092... | [] | null | null | null | null | null | null | 7.67117 | 2.712781 | null | CO_1031647563343660080367928 | 10316475633436600803679288051907160716348396716413181864031249266252074753934159721311924280677279414079751490323687036906022815313832683951134386555833784 | 1108925373058891832125932045419589453518066067843661774445199394762187253005842470297252371788983421011150585380628414410580259674298741839852651238508667 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.80965,
2.81231,
9.18378
],
[
0.58517,
7.70118,
0.54591
],
[
4.15235,
4.14924,
2.82897
],
[
4.99636,
5.51778,
0.11352
],
[
-0.14094,
-0.12294,
9.05689
],
[
-0.05767,
9.18461,
5.70554
],
[
8.82136,
5.06831,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_896"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9860897540810208972040099 | 9860897540810208972040099509671895494424516071590193127015293653867542780572579060606873202959821316556920483647045632921570346831917869205038206494560490 | 2025-04-16T20:51:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.131326 | [
[
3.292628,
1.852945,
1.990474
],
[
-3.843569,
0.716645,
-0.556387
],
[
-3.360097,
-0.147987,
-0.835974
],
[
2.154688,
-3.353492,
2.221484
],
[
0.344166,
-3.91717,
-2.080394
],
[
-0.665937,
0.844296,
0.558291
],
[
0.... | [] | null | null | null | null | null | null | 6.717204 | 2.760485 | null | CO_5012104276517058958826917 | 5012104276517058958826917452572154905825501851000850406576051396665398018122509056116714373307162125500733397528725387984254875676765178949764705991957501 | 2661127756766854505427271055021115257409619451089839833200954182802341305386913974806285211537968195789231299455305187473366635214446131834462500554680927 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21562,
2.89956,
-0.00256
],
[
0.93867,
7.11285,
1.19472
],
[
4.14861,
3.80704,
2.93067
],
[
5.06688,
5.37261,
0.36974
],
[
0.04671,
8.98029,
9.24136
],
[
0.08175,
8.53273,
6.29255
],
[
9.0958,
5.14775,
-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_8350"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9878311627086188412196396 | 9878311627086188412196396484267436391418605013429293220896144814758801659204483658562287374171892493536608892497012150967245068348229248210381074363636580 | 2025-04-16T21:04:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -461.93817 | [
[
-1.205576,
0.842782,
2.942466
],
[
0.755836,
4.076921,
2.557802
],
[
1.048916,
-2.817794,
0.158031
],
[
-0.150555,
-1.485854,
-1.4854
],
[
-1.206581,
2.599595,
-0.728096
],
[
-2.055186,
-2.772321,
0.133745
],
[
-1.... | [] | null | null | null | null | null | null | 10.355451 | 2.775649 | null | CO_9041612934999255932102706 | 9041612934999255932102706114564396137370053043715979580807234587182717093594629497438500036153271328836020880360160350397485746198714371730814558711882587 | 9066259821928667443245158770746191511354325855900671608245792094844202496821552245852168061368642667599582403367568216076810160895314337471516560532514941 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08825,
3.1162,
9.27257
],
[
1.04785,
7.82291,
0.38538
],
[
4.17637,
4.36693,
2.63713
],
[
5.269,
5.89721,
0.14408
],
[
0.25106,
-0.10045,
9.07692
],
[
0.19353,
9.09195,
5.70205
],
[
8.97043,
5.32102,
8.76... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9888708200141179594709359 | 9888708200141179594709359693589341676152417960196982305665568690943718123372767474441707741962707077582450267964892137922468042289543329008797890156142277 | 2025-04-16T18:22:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.842976 | [
[
4.068682,
-0.890011,
-3.224282
],
[
0.446785,
-1.961158,
-0.322892
],
[
-3.718656,
-0.136074,
-0.827278
],
[
1.613615,
1.811824,
-1.78564
],
[
2.243242,
-3.958093,
1.148211
],
[
2.675427,
-0.775346,
0.505789
],
[
2... | [] | null | null | null | null | null | null | 6.552403 | 2.897336 | null | CO_3326486397420093220653990 | 3326486397420093220653990769957051653537582580591753339406867126556290450663430755739768742541614751806993557569191819360448430326888851294229728358365424 | 12523768178720471610303238649493138061088805726084460454981577611046217478189161919028686287755759443598233854883398265449448494470489455890896273538566829 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98897,
3.42451,
-0.22036
],
[
0.65106,
7.79357,
1.01515
],
[
3.93767,
4.16708,
2.79669
],
[
4.68451,
5.59684,
0.23798
],
[
-0.10572,
-0.30332,
9.4244
],
[
-0.30111,
9.03662,
5.98301
],
[
8.44153,
5.07367,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4001"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9888824208922183452742812 | 9888824208922183452742812884248780218836377223735489985571413765088869718750370989554029696003028543456143510011163703760418551671458086501907805856194267 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.887762 | [
[
-3.215462,
-1.798742,
-1.379762
],
[
3.757654,
-1.460284,
5.402386
],
[
-0.089199,
-0.121811,
1.094432
],
[
-2.005083,
0.60153,
1.728379
],
[
1.300372,
6.010193,
-5.91467
],
[
-4.826726,
-1.372655,
-0.2593
],
[
-1.... | [] | null | null | null | null | null | null | 8.532099 | 2.904315 | null | CO_4998515925663331907979736 | 4998515925663331907979736722806933119378432011771961991337567554254422779916459752621426814944561814201142585584240448294436916362915650397043590576463208 | 398865893618433847872636225146022160287267621561315574648192445532448683001295903342613495457066077728702609255778141966323648327853118776935290493399046 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8705,
2.99085,
-0.2507
],
[
0.21126,
7.56728,
0.91772
],
[
4.05166,
4.23069,
3.01114
],
[
4.71475,
5.23482,
0.13371
],
[
9.48294,
-0.44602,
9.45096
],
[
-0.18032,
8.8519,
6.27053
],
[
8.62387,
5.24877,
-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_4100"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9880944269083955863609508 | 9880944269083955863609508985891372202754952149066417616137357212239337838107449974102801514741676062381441336664219681899407467490831333659838793282963046 | 2025-04-16T18:01:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.124838 | [
[
-1.696217,
-4.068858,
-0.116315
],
[
1.807065,
0.983912,
-5.968023
],
[
2.074448,
-6.1963,
5.462624
],
[
0.092006,
0.882579,
-0.332831
],
[
3.058074,
-2.026553,
2.712806
],
[
-0.051938,
1.674313,
-4.500118
],
[
-1.... | [] | null | null | null | null | null | null | 8.516908 | 3.007778 | null | CO_2749642543357367364719384 | 274964254335736736471938400076492233976345962709198870621288607428647667670414037604444985248918381425017417553608919770654022170814503083395522195915210 | 11442909528236227660270349807503105165759504991826479262017284045154979622489530888597164621354308014271258595796441724112177043004145235047655669098863068 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0818,
3.2449,
9.39148
],
[
1.29568,
7.56603,
0.29177
],
[
4.01051,
4.17346,
2.45673
],
[
5.15172,
5.5957,
0.14408
],
[
0.37765,
9.18359,
7.99211
],
[
0.16655,
8.66831,
5.22893
],
[
8.99509,
5.15001,
8.513... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2677"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9880907168079265370009531 | 988090716807926537000953108460409616903249492385537447416385064894976561463128551791371671687564342406210093507795836761601179643753436103866641474801691 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.738701 | [
[
0.600882,
-3.515583,
1.169238
],
[
-4.210746,
1.220429,
-0.340763
],
[
-1.038033,
4.771178,
2.11608
],
[
-0.211149,
3.93641,
3.611145
],
[
0.696216,
1.275008,
-0.196638
],
[
-3.189071,
3.661825,
0.982573
],
[
-2.03... | [] | null | null | null | null | null | null | 7.792893 | 3.159389 | null | CO_2849756799434206431762942 | 284975679943420643176294233835855135979634897424921656707288663082018806520487230162792613783596758097641630531615237226646802591282329031021263437496434 | 2268050237024187318265861030617786149745814257124640365974296443491990296382675531919708182635289890803992541663313737223012293049455327346494435424727485 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19137,
3.46522,
9.15359
],
[
1.05834,
8.08332,
0.11231
],
[
4.42093,
4.42613,
2.76043
],
[
5.10944,
5.81662,
-0.08455
],
[
0.25417,
0.23411,
8.75848
],
[
0.49077,
9.24039,
5.38206
],
[
8.84979,
5.60372,
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_5064"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9885222450068797461456818 | 9885222450068797461456818515299397927620385848632745921657994390378071600906991093323080941429011314715929485580660036842152128138476027370396586280389033 | 2025-04-16T16:32:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.539112 | [
[
0.282874,
1.517357,
-1.295827
],
[
0.406923,
-0.641686,
0.391022
],
[
1.930738,
-0.843199,
1.29195
],
[
-1.043349,
-4.22333,
0.051504
],
[
-1.88545,
-2.795128,
0.619634
],
[
0.336684,
-3.404637,
-1.802416
],
[
1.28... | [] | null | null | null | null | null | null | 6.513529 | 2.856352 | null | CO_1293574878163027561961008 | 12935748781630275619610081799316125221946061877026085674112850550243267252592758918896286229756884809646054800449533250089739255766146060386595565054840568 | 10105831085978438837753768046361532713895999937996891725903229282602528083592796919648429997750225203731483025432483263161335066497638468422654179050203640 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21494,
2.67514,
9.2732
],
[
1.1602,
7.56793,
0.79554
],
[
4.21663,
4.11631,
2.5527
],
[
5.22664,
5.51361,
-0.01957
],
[
0.44158,
-0.33956,
9.06912
],
[
0.22055,
8.69089,
5.81863
],
[
9.28048,
5.06036,
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_4287"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9859311642191185498866096 | 9859311642191185498866096860153807795595643457998772737756529487669949602696249995701882179260309935727156506953734503196481935851765939644329219870529503 | 2025-04-16T17:31:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.099359 | [
[
0.688481,
0.838368,
1.209748
],
[
3.118639,
2.471478,
3.918763
],
[
-2.010602,
1.224966,
-3.272659
],
[
-1.623845,
0.918369,
0.901009
],
[
0.227272,
2.804755,
1.470358
],
[
0.437268,
3.701712,
1.973911
],
[
-1.3397... | [] | null | null | null | null | null | null | 7.388343 | 2.802685 | null | CO_4850413671005959259891843 | 4850413671005959259891843848545927993077341217680238594878528079887543495570240208444294098135817946958875693809681336783172706870768223985569467561507502 | 2215462662155746722064112614010390703296468656671889783841722480362537033214870976802695188428340522447458275270500867255736753063887257954291232034157051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64529,
2.19294,
9.41277
],
[
0.51348,
7.09203,
0.89236
],
[
3.95729,
3.70673,
2.92495
],
[
5.03519,
4.9994,
0.1576
],
[
0.07463,
8.87109,
8.94655
],
[
-0.03811,
8.82625,
6.10395
],
[
8.94412,
5.15435,
-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_8980"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9866091005264040581847094 | 9866091005264040581847094988943160352161672337895840963343207692539559616021781795890857868986184184082141761358345280078398547666670348556885225926437176 | 2025-04-16T18:28:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.447591 | [
[
1.086251,
0.854223,
-2.848913
],
[
2.099834,
0.150771,
2.013078
],
[
-0.831924,
1.081582,
0.742132
],
[
1.976275,
2.075834,
-2.86266
],
[
0.313706,
-1.978249,
1.832281
],
[
2.470334,
-1.271521,
-2.073279
],
[
2.235... | [] | null | null | null | null | null | null | 6.805545 | 2.834591 | null | CO_6568850219677268819059512 | 6568850219677268819059512102148280571036635495364108280939511789947411256158892513474656577834664739568283138252355407642782507176184189713978948041696001 | 314424265365213654436041894456004526477672473959697591615094478633471477676337065179587184375342462763965759914036642897666213148688710225287529314276648 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.38247,
3.31636,
-0.20239
],
[
0.79485,
7.44995,
1.03939
],
[
4.35531,
4.04808,
2.89087
],
[
4.92575,
5.45278,
0.44207
],
[
0.02265,
-0.25233,
9.74937
],
[
0.04205,
8.97739,
6.50572
],
[
9.12765,
5.49288,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9031"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9872546747786191328106838 | 9872546747786191328106838030722251185532585914702887050924842379076953156314700233938443316984242902919468105320500284402167289363403882251388710332464439 | 2025-04-16T18:41:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.664802 | [
[
-2.856209,
6.917117,
-3.822895
],
[
2.451316,
-0.053942,
3.045316
],
[
-1.209848,
0.053908,
0.259852
],
[
-2.273456,
-0.837765,
0.296206
],
[
-5.177288,
-0.801206,
-2.965586
],
[
0.572582,
-3.408451,
1.178063
],
[
... | [] | null | null | null | null | null | null | 9.680522 | 3.236847 | null | CO_2915079080202892586332829 | 2915079080202892586332829585036470701610844948995678192974100019239489354253397145574646262963936178207322440493908281403979019279569290188236501903393447 | 9511366114222481472855735554356765736763714821377510606670326992752766563644778739844657019690520344531193155812996646696490877811476580095674948277134234 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23475,
3.27738,
9.31319
],
[
1.09199,
7.86161,
0.31655
],
[
4.2884,
4.38489,
2.65583
],
[
5.27862,
6.00664,
0.0705
],
[
0.265,
0.11264,
9.04691
],
[
-0.1166,
9.29035,
5.60908
],
[
8.86473,
5.53195,
9.0726... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6112"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3941981297507534763229325 | 394198129750753476322932553655238569590904437733303533564627682420672062883604656092083099546977648716735195170756074164818574179268167514205955720779474 | 2025-04-16T18:45:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.524679 | [
[
-2.249171,
-1.099181,
4.126966
],
[
-0.229667,
1.2832,
-2.053896
],
[
-0.803437,
-1.614556,
2.827843
],
[
-1.46558,
-2.392293,
-4.735921
],
[
0.448938,
1.561957,
-2.457853
],
[
1.429647,
1.047017,
-1.947053
],
[
-2... | [] | null | null | null | null | null | null | 6.274989 | 2.72616 | null | CO_7404688513172255595723298 | 7404688513172255595723298879664901970859860076821261511211048441770762756590062446936584348433002809945061332785476478482306894615054349269555520985795125 | 5124894748758939458662340244660589773476095605768986900202833530421742272611639413429665488605932694128035783210440191399652066403300743815617278391643735 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95384,
3.49219,
-0.41598
],
[
0.27733,
7.51359,
0.99734
],
[
3.87962,
4.0597,
2.75782
],
[
4.83523,
5.75036,
0.60279
],
[
-0.33358,
-0.39331,
9.54794
],
[
-0.24287,
8.89734,
6.1649
],
[
8.7225,
5.58326,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4027"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3942090150880474671653961 | 3942090150880474671653961060586110940958927282538408090373353518455015818057814860245198235982158447521811883777550393844351959207173184160979980526407733 | 2025-04-16T17:15:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.325161 | [
[
1.202309,
1.73587,
4.123049
],
[
-4.445513,
-2.269968,
2.960533
],
[
0.422448,
-4.057326,
5.609791
],
[
-0.348898,
-0.401096,
-2.127766
],
[
-5.65976,
-1.977766,
-3.32776
],
[
1.930931,
1.947309,
0.7426
],
[
2.2445... | [] | null | null | null | null | null | null | 11.348284 | 2.96713 | null | CO_7654332692365851429530398 | 7654332692365851429530398065456642719016627930278897064921018786190658873857646858097292467896399007621135290654820948497725673812115568076688385743596763 | 11515002074179638378651715304874718978820512359182359713749306943888064581949974235577949329066275166439642911671285503478755908709592673382026454441071859 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.69573,
3.27928,
0.00861
],
[
0.04789,
7.64838,
0.92229
],
[
3.69327,
4.16243,
2.83128
],
[
4.58413,
5.55474,
0.41083
],
[
-0.2193,
-0.22079,
9.83437
],
[
9.53969,
8.57947,
5.8724
],
[
8.53654,
5.39042,
-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_3453"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3946952196343445525326241 | 3946952196343445525326241856492499183017101804072895135482027084036163407126702031572578326109955898783710342725337525334640119563559769665803200166891507 | 2025-04-16T17:44:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.222575 | [
[
0.25788,
2.048333,
1.294952
],
[
-0.405374,
2.348096,
0.437943
],
[
0.710081,
-1.44338,
-3.549441
],
[
-1.563936,
1.146343,
0.554191
],
[
0.875798,
-1.619285,
0.04056
],
[
1.226979,
-1.933843,
2.97913
],
[
0.377278... | [] | null | null | null | null | null | null | 5.823793 | 2.689072 | null | CO_7728713386155327907986975 | 7728713386155327907986975044570355700051078925487095184371758830772946716984630594986306147352000155130237100849006668898146716205875269358203808564640322 | 11671486381493652007663817701230616609883223092029100498069932876215664079118437194185962528510432516075878636262282293010859647280180631266857483304537720 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.36171,
3.42209,
9.26318
],
[
0.89021,
8.14042,
0.40117
],
[
4.2324,
4.44397,
2.48803
],
[
5.51761,
6.15452,
0.03006
],
[
0.05652,
0.34548,
8.79795
],
[
0.39278,
9.29401,
5.29876
],
[
9.09703,
5.65758,
8.6... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8622"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3943630345985390700922534 | 3943630345985390700922534894958468139183828986467823633216950450759668597317959909930912878813721807125353675409529324738302718855008475661785172228090057 | 2025-04-16T17:52:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.016135 | [
[
1.660891,
1.4317,
1.283789
],
[
3.278337,
-0.472625,
0.370163
],
[
0.164735,
-2.347248,
1.192059
],
[
-3.076458,
0.442657,
1.563145
],
[
-2.273242,
-0.667136,
2.110899
],
[
-1.867414,
0.88547,
2.058305
],
[
-0.7961... | [] | null | null | null | null | null | null | 6.392822 | 2.785008 | null | CO_4544857541078977391160143 | 4544857541078977391160143484607928242067742659449163678839462071629596139363085523024668211358559700832009075638034935102853398177154845937915823967655178 | 205461688266713246472149885619415545162204225011171054215424996532133068883114452169247527880345683593421101284578745470810052278819524802649297637938943 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07858,
2.93097,
-0.23178
],
[
0.42256,
7.18789,
1.34609
],
[
3.97747,
4.02105,
2.97614
],
[
4.82135,
5.14755,
0.24913
],
[
9.33172,
8.82006,
8.85578
],
[
9.66903,
8.63872,
6.10546
],
[
8.87285,
5.13341,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4693"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3947072611132863303457380 | 394707261113286330345738065493818609900134534560543760068365913041143860995191644815103693175678702417300645197393323170457974795180461999184125562030132 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.484129 | [
[
-3.656749,
-0.362674,
-2.06976
],
[
-2.49092,
0.869943,
2.464983
],
[
3.285409,
1.305866,
-0.284451
],
[
1.787921,
2.198468,
1.55049
],
[
-2.056181,
-2.362989,
1.301075
],
[
-1.076697,
1.400939,
-2.965006
],
[
1.40... | [] | null | null | null | null | null | null | 7.261449 | 2.749964 | null | CO_1026553226846221432699138 | 10265532268462214326991386483753643799921599986677202848009317909215566196560668247354654855513255846475911274874540905456579542396513855462721540264958056 | 5414575755659258243773306470108741894808807243175387375606257429581683422921210724241488559988196442535964760184766256166699681026707997436287589665276893 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9861,
2.93063,
0.20428
],
[
0.86152,
7.08055,
0.91405
],
[
3.62115,
3.7575,
3.04483
],
[
4.63527,
5.16141,
0.61228
],
[
-0.19746,
9.02583,
9.30776
],
[
-0.08936,
8.5418,
6.33257
],
[
8.86113,
5.09862,
-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_1731"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3929084642346178286666629 | 3929084642346178286666629984573631168489779537869551928964944608131372363494342403596852575718321418624949178071141025713293253494501571702656767967806807 | 2025-04-16T18:24:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.386645 | [
[
-5.301879,
1.908156,
8.567829
],
[
1.42476,
0.388779,
2.75648
],
[
-2.393855,
-0.145174,
-0.459553
],
[
2.072269,
-3.840137,
-2.098936
],
[
2.527202,
1.551462,
0.064765
],
[
-1.361781,
1.027238,
-0.576071
],
[
2.29... | [] | null | null | null | null | null | null | 10.25469 | 2.827248 | null | CO_6273355305805005615885102 | 6273355305805005615885102565330942952378225713541753087628572584470679433512700109616901232764480366820367799080188345399683285640430699147564629253443469 | 8943126874468980488922424383107586340037991826053176750558180447660273160918470750229999520116976167043552335199539917090393392413597747004331505741954729 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2157,
3.47346,
9.09241
],
[
1.28873,
7.67865,
0.29761
],
[
4.32458,
4.49353,
2.89848
],
[
5.03614,
6.05315,
0.13844
],
[
0.41967,
-0.32645,
8.80719
],
[
0.16628,
8.96567,
5.26478
],
[
8.80935,
5.70408,
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_28"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3926592295812774389505485 | 3926592295812774389505485713095860000683236782164000532426839525314501716917867000142289815580037869527883257734891525175623484105791773103316002277547202 | 2025-04-16T16:30:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.441768 | [
[
0.705652,
0.573877,
0.700294
],
[
2.00988,
-0.667351,
2.959429
],
[
1.867418,
-1.087775,
1.511589
],
[
-1.990877,
-0.772119,
2.102276
],
[
0.331356,
-1.342111,
-3.840838
],
[
-0.666442,
0.43938,
-2.179717
],
[
-1.0... | [] | null | null | null | null | null | null | 5.993341 | 2.685257 | null | CO_7677684460231550633389827 | 7677684460231550633389827693661027950273760815258073727643561097575374418324776250315424107414169831994813303180857256268612267958680012272650119180226209 | 4344204745715699177001350724686445808365539388177823341130980789105778875633305402034201847725127110880173290779493307957554348500016913535520810232637627 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77574,
3.32594,
-0.20068
],
[
0.21578,
7.83146,
0.7039
],
[
3.78409,
4.17724,
2.80902
],
[
4.87519,
5.79741,
0.39426
],
[
-0.20521,
-0.02733,
9.47189
],
[
-0.14915,
9.16504,
6.04782
],
[
8.8251,
5.54998,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_936"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3926533698664676609677871 | 3926533698664676609677871883872868256712011612562617817318591241325949336779460457542144915928082445421322481706058578542238645437983965971183757535189524 | 2025-04-16T18:04:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.124768 | [
[
0.178332,
0.752285,
-3.133223
],
[
3.707364,
1.807034,
0.012906
],
[
-3.783107,
1.922735,
2.242608
],
[
-3.341802,
0.560757,
-2.062509
],
[
2.45029,
3.504332,
2.79563
],
[
2.519906,
-0.721282,
0.548913
],
[
-3.0504... | [] | null | null | null | null | null | null | 8.230034 | 3.237318 | null | CO_9674489923136275270141548 | 9674489923136275270141548292482025112675532253970367152179453491612341502728270361045344359706908281653728540860582201777702218464918241831727262860545886 | 11628001676446374607955061786614944545633637637341239807279397708261883124678725775222844654858572517699460115848614610823979205332276299409006080960387878 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88596,
3.25824,
8.97256
],
[
0.77363,
7.92903,
0.14369
],
[
4.40507,
4.36814,
2.50689
],
[
5.25111,
5.82965,
-0.07877
],
[
-0.00298,
-0.02839,
8.60666
],
[
-0.13721,
9.21453,
5.31021
],
[
9.00005,
5.5204,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5617"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3926568876406778232250756 | 3926568876406778232250756146137556930243103146250806758637818612976058079884172316621280313876685931176632486030364154530036648180004061348945186736030111 | 2025-04-16T20:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.267146 | [
[
4.948636,
-0.474851,
-1.470789
],
[
1.026565,
-0.379245,
-0.520028
],
[
-1.422871,
0.777692,
1.48471
],
[
-3.492044,
-2.343008,
-4.340033
],
[
-5.378238,
-0.692734,
-2.854983
],
[
1.047715,
-3.023263,
-1.023324
],
[
... | [] | null | null | null | null | null | null | 8.531653 | 3.253127 | null | CO_5223172882073530526451761 | 5223172882073530526451761199703414947888474401193133916456618163400739386070915489315868640823728908388504927532039096922035693023328941368748155169854916 | 8187157511708586395969141953154301130982480326495670140614037731481553076123297769606167957819218628277081997475355121282986888673784906528690455733478174 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86944,
3.05476,
8.95886
],
[
1.19261,
8.039,
0.27165
],
[
4.38019,
4.36195,
2.62796
],
[
5.41191,
5.75946,
0.1376
],
[
0.50394,
0.07427,
8.65389
],
[
0.05917,
9.16972,
5.30742
],
[
8.90836,
5.48116,
8.701... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2037"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3926392095841770690163694 | 3926392095841770690163694969895914624951648927394488668770608114150933682975912502976906637142211701835717558879945292458154198703835615246687132448418016 | 2025-04-16T21:51:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.309989 | [
[
0.029988,
-1.428939,
0.422624
],
[
-3.414946,
-0.031344,
1.285572
],
[
-1.991887,
-0.102046,
-1.225151
],
[
2.728136,
-1.72454,
3.832688
],
[
-1.626318,
-2.932011,
-2.981837
],
[
2.883347,
-0.316633,
-2.101864
],
[
... | [] | null | null | null | null | null | null | 7.235738 | 3.175893 | null | CO_4933048547652278752206481 | 4933048547652278752206481449618650300196596539367166573067030740797222892124177750872301182472014095430412965634404311980868905113064801942337546721043549 | 2132043747594123379998021658513510887719063378333167371340481456888729824505798961226652269583514446340814183931018338755446632118450905111273070739646261 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.42237,
2.96787,
-0.00449
],
[
1.10931,
6.97962,
1.07362
],
[
3.99835,
3.78452,
2.9946
],
[
4.91733,
5.21392,
0.47311
],
[
0.11176,
8.76706,
9.24281
],
[
0.30155,
8.41336,
6.3891
],
[
9.21464,
5.14874,
-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_8386"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3931563603715594884112670 | 3931563603715594884112670579232959501753945883598535655475814079841674523080558361952733330249110926918812916266263735246248154557769455915440905445287995 | 2025-04-16T15:44:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.830494 | [
[
0.196434,
-2.553976,
-1.700311
],
[
-2.800918,
0.548507,
2.581331
],
[
0.187636,
2.291916,
-3.054056
],
[
-0.470829,
-3.076894,
1.690553
],
[
0.64128,
1.714637,
0.47712
],
[
-1.639278,
1.361932,
-2.56135
],
[
1.752... | [] | null | null | null | null | null | null | 4.749726 | 2.456171 | null | CO_8420369222142534208194320 | 842036922214253420819432037552687092606796163778996289105342248960944084359669780731223251819000176684276647649631423515207651894373334485562244792428292 | 6407317437540935495449619189077067738329389164878443298276100388799860451961925196831390042385559943785709218390052001212067879096620961090949696201476475 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55988,
2.944,
8.96715
],
[
1.68613,
7.34944,
-0.00125
],
[
4.48195,
3.92558,
2.44958
],
[
5.74884,
5.59361,
-0.07574
],
[
0.61239,
8.95684,
7.88776
],
[
0.07544,
8.50629,
5.36426
],
[
9.46867,
4.96594,
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_3229"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3931872439444428144210453 | 3931872439444428144210453333567807230525712686279152128044701028309028158780850657403905478368230607556417395490685535180981698126124539160521038038151980 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.401502 | [
[
-0.707345,
3.739665,
6.831616
],
[
2.295133,
0.897365,
1.814754
],
[
-0.622538,
-0.304071,
1.218148
],
[
-0.809679,
-1.80707,
2.85295
],
[
-3.28103,
0.130308,
4.926303
],
[
0.237173,
-5.734166,
-1.316931
],
[
0.152... | [] | null | null | null | null | null | null | 8.740966 | 2.747176 | null | CO_1153877976577077973429871 | 11538779765770779734298710163181471313773842665916675121529983526097311298389174860650458415315368533251186245959531850637340081490363080231032987587759804 | 11892260750451951040405735339719889504294382759573565622228448932797334940095413852625241273626936599704192061370771063003049270401171879991801944077043555 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9041,
2.38629,
9.24844
],
[
0.68016,
7.28699,
0.79637
],
[
3.95707,
4.14232,
2.66375
],
[
5.01237,
5.48042,
0.02752
],
[
-0.16472,
9.18884,
8.8596
],
[
0.34156,
9.19056,
6.00292
],
[
8.46801,
4.7868,
9.08... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2184"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3934755987864947592306368 | 39347559878649475923063689448737287373237213332325565270656368478787930715895812294578715218813002851612379822330522859418586243464482640008800967195593 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.459276 | [
[
-2.302549,
-0.846952,
4.067685
],
[
2.334607,
-2.211873,
1.653481
],
[
0.983903,
2.942433,
1.372843
],
[
-0.340707,
-0.674341,
-0.732841
],
[
-0.025726,
-0.52597,
-3.257722
],
[
-3.964756,
-2.582343,
1.127066
],
[
... | [] | null | null | null | null | null | null | 7.12659 | 2.811631 | null | CO_9286427294290497569134204 | 9286427294290497569134204715479033985557428805888925785196894437289910408380160767319140585118938715151528486348670580545278415734958428931482409595057188 | 1940589125386676605051432567506721886843918805459970298271217136144145697812079163491579171473092722311401679201351956750288030041404485607181517721044857 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45804,
2.74452,
8.90978
],
[
1.38808,
7.72468,
0.11683
],
[
4.84151,
3.83242,
2.18164
],
[
5.89306,
5.61657,
-0.01452
],
[
0.40255,
-0.43593,
8.68438
],
[
0.80748,
9.0267,
5.18043
],
[
9.46128,
4.8181,
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_730"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3937782982952584701066402 | 3937782982952584701066402401274112717395925499791268851651163745789351423052607990710005555487787704174561219726092653548968830887015592269034066576816957 | 2025-04-16T20:59:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.502074 | [
[
-2.407962,
-0.637661,
0.275386
],
[
2.003799,
-5.332646,
1.517739
],
[
1.380482,
-3.831704,
-1.160849
],
[
0.443932,
0.724572,
-0.650512
],
[
2.247238,
1.677361,
0.988295
],
[
0.223567,
-2.194785,
0.372555
],
[
1.7... | [] | null | null | null | null | null | null | 8.405415 | 3.031247 | null | CO_9701901586177803545488448 | 9701901586177803545488448536823814947265003385547170768055419219855971287991491373372150634548246331918535016469137615120414413892187824098760794016607416 | 616454387254612034879031147617281514246478612766176970960056378257896112925699942850926611742291439219098534015785196964600477417964171638152171398782787 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06993,
3.1127,
-0.17405
],
[
0.82424,
7.29312,
1.12894
],
[
4.10126,
4.14428,
3.17442
],
[
4.60001,
5.15791,
0.46443
],
[
-0.23971,
8.92153,
9.17024
],
[
0.06859,
8.54187,
6.3264
],
[
9.01119,
5.30465,
-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_9516"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3937790250107137211072199 | 3937790250107137211072199767399694335398282857890720325222776408281464249936951318320117002856533992524493677051987830070835928500011109122552903779049994 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.413154 | [
[
1.312291,
1.335764,
-0.296008
],
[
1.600255,
0.810103,
-1.587731
],
[
-2.01951,
0.54867,
2.791986
],
[
0.973067,
-1.888903,
-5.451729
],
[
1.199988,
0.340075,
-1.177968
],
[
3.115709,
-0.083907,
0.214592
],
[
0.445... | [] | null | null | null | null | null | null | 5.851168 | 2.70165 | null | CO_1873134196796850878011692 | 1873134196796850878011692305597711086900912975330263721122123546916838780817940248384164766223607960922962698223086887899814531179640202230322748533192461 | 545851991837369995957121971997786915959019218168645066569197124528265959733587210466417654820847711099312368226670131625431033875451701222479037048055170 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78681,
3.10452,
-0.33808
],
[
-0.13124,
7.80959,
1.50881
],
[
3.90227,
3.89175,
2.83163
],
[
4.44856,
5.25668,
0.24311
],
[
9.527,
-0.27905,
9.49417
],
[
-0.10147,
8.84714,
6.4156
],
[
8.77106,
5.39359,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2950"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3937317846985754198446749 | 3937317846985754198446749999108554321427127517546081914262662912220743592483417558603716177863148482157255684110625727814637741348968546345847916505322667 | 2025-04-16T20:38:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.313332 | [
[
-1.603516,
-1.114092,
-2.022041
],
[
0.386425,
0.334463,
0.612578
],
[
-6.5962,
-2.064959,
-4.605596
],
[
-3.943259,
-1.146404,
0.357899
],
[
0.904296,
-2.269874,
2.017473
],
[
2.97633,
3.038511,
0.529884
],
[
2.01... | [] | null | null | null | null | null | null | 8.305746 | 2.711637 | null | CO_4780442667960328238219576 | 4780442667960328238219576397810841001124367384353716614091401198991145050929144195203510104356011918270797604844932029150130030579209143336284530161139262 | 6355498250879114276913483083341255637821691383423591824343732653623533551982255907467345437588614950956267750805107305416736760023440818342411601184103955 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5297,
3.82526,
-0.04197
],
[
0.76882,
7.96282,
1.45361
],
[
4.26951,
4.36189,
3.09555
],
[
5.17823,
5.91873,
0.65266
],
[
0.16369,
-0.24403,
9.67043
],
[
0.21677,
8.62346,
6.29953
],
[
9.23191,
6.00638,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9070"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3937027179274936039424920 | 3937027179274936039424920873882319789079692768666868685782320408645846773534678574911786376813847429279192097229970931004086198344184742892740371116278767 | 2025-04-16T20:41:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.161272 | [
[
-2.833543,
-5.202046,
-0.839507
],
[
2.77387,
0.193678,
2.450686
],
[
-3.225386,
-1.158375,
0.847953
],
[
-0.352326,
0.904526,
-0.442074
],
[
4.340959,
-0.556184,
0.946648
],
[
2.432104,
3.972128,
1.781851
],
[
2.4... | [] | null | null | null | null | null | null | 8.006752 | 2.746412 | null | CO_1071089035513138475730394 | 10710890355131384757303946572022075963783719379832672461931084319259274824262514275612133324631339659079805769649527136004213464470997384986424147503999443 | 4825946843256115525559342657795991551652540627706145405883950205512188760457398467456987921089846820133774686857176893160542032776879314468038546294594106 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14701,
3.14974,
9.19281
],
[
1.24822,
7.81056,
0.21379
],
[
4.45833,
4.38593,
2.77693
],
[
5.36494,
5.7725,
0.2016
],
[
0.20644,
-0.21029,
8.95425
],
[
0.09331,
9.06379,
5.5042
],
[
8.75835,
5.36782,
8.49... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2527"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3955262778379221824144746 | 395526277837922182414474620065350952026549063714029875107218754940775819111789431835524829692473473045026719051502300000927130594166301880863342977087087 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.561687 | [
[
-3.313268,
-1.491679,
3.278691
],
[
-1.741599,
1.225206,
0.776061
],
[
1.820651,
0.941163,
0.496153
],
[
3.337672,
-0.652563,
1.843378
],
[
-3.600683,
1.44599,
-0.558663
],
[
3.035129,
-2.152225,
3.931692
],
[
0.70... | [] | null | null | null | null | null | null | 5.413158 | 2.528894 | null | CO_7717295009398606849439503 | 7717295009398606849439503891306797925680691265328710260751509642313200084052203724887402552143415089714667081128086579437811852292944742191979464516423988 | 12575857351195021241989043646260271469553881157312343956191161115517333009686822008498601696258677816623553616172052397628435919218064766095863750597021494 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26243,
3.14816,
-0.41122
],
[
0.46525,
7.26279,
1.42411
],
[
3.86017,
3.67007,
2.91436
],
[
4.63644,
5.12723,
0.30761
],
[
-0.12084,
8.95259,
9.34802
],
[
-0.18695,
8.67074,
6.30103
],
[
8.75994,
5.51566,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2319"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3952540470788813421000278 | 3952540470788813421000278606692372457088836846656263439984023497529595286771622217951206627036198670551403117781526802051934804432992169056481310259987344 | 2025-04-16T19:01:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.319099 | [
[
1.607692,
-2.664258,
2.674577
],
[
-1.814396,
1.991246,
-0.639413
],
[
-3.637747,
-1.094819,
-0.556987
],
[
4.835929,
3.275385,
-4.247827
],
[
3.698129,
-1.485953,
0.777657
],
[
3.643715,
0.278217,
-1.611665
],
[
1... | [] | null | null | null | null | null | null | 10.517512 | 3.137215 | null | CO_5689258573314985526310603 | 5689258573314985526310603421495920770680746359410102926714193043265852755734979255511875785529815219674779992820520625566825036762132601156046733198746643 | 11788878489583428082411227147451151372913362503464800903050759398722565495197581890288095459557055569095366098143749478712965736189532006524345495342424922 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03194,
3.06087,
-0.26941
],
[
0.53438,
7.19006,
1.41224
],
[
3.98581,
3.96111,
3.01887
],
[
4.55719,
5.0604,
0.2733
],
[
9.25152,
8.91442,
8.87862
],
[
-0.27991,
8.65725,
6.53482
],
[
8.81308,
5.14623,
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_4702"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3952514196130153508133614 | 3952514196130153508133614746322545568424603695834297254263986633277081572592882579874983890299029436448610373811114109243314929532718959941782593853014966 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.074773 | [
[
1.797018,
-1.456871,
-1.354193
],
[
1.849849,
0.567976,
-0.448451
],
[
3.548615,
0.182359,
-5.361524
],
[
3.273648,
0.346449,
2.819383
],
[
2.532765,
-3.309071,
1.281517
],
[
0.837182,
-1.121355,
3.095587
],
[
0.26... | [] | null | null | null | null | null | null | 6.962383 | 2.9545 | null | CO_8136175636948039439894478 | 8136175636948039439894478465080523608330481191155227205252721849065528763734494378756544168406139985156037346090456035519775392796746729080827864777008683 | 9840762154514211356567274318390056469995480923701872303828003154442667771670203583449456525219013241374094250917787400548638064182778949953579566046399795 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45015,
3.26178,
9.38341
],
[
0.97545,
7.68864,
0.71417
],
[
4.31553,
4.12602,
2.63417
],
[
5.36384,
5.82471,
0.19408
],
[
0.19986,
9.24555,
8.45773
],
[
-0.04558,
8.64405,
5.62015
],
[
9.246,
5.27868,
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_7990"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3950691774744818254315279 | 3950691774744818254315279170463465188372807103979948897307428682396435054343468129106149093691119692635926508180015100397806936769755440227146994055855224 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.956079 | [
[
-2.335977,
1.43039,
-0.888808
],
[
3.116377,
2.328118,
1.745007
],
[
1.476408,
0.509941,
-0.835773
],
[
1.159596,
-0.923352,
3.393671
],
[
2.09301,
-0.624169,
-1.240982
],
[
-1.159176,
0.942411,
1.702431
],
[
-3.01... | [] | null | null | null | null | null | null | 5.997751 | 2.647628 | null | CO_9056162656362306434732198 | 9056162656362306434732198745204623042745899051185204903030780297726549485939267477966601574747372363182818667149758952746908029827950746544180294805751052 | 6203357579555467884448172503595486277034992775376208543435352117982793850811433623943158667335555493242434571557714751848520085666505322935158404520041364 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09145,
3.36656,
-0.42608
],
[
0.6552,
7.31515,
0.71018
],
[
4.04845,
4.15987,
2.85927
],
[
4.95596,
5.78764,
0.18082
],
[
0.06869,
9.17668,
8.73511
],
[
0.12267,
8.76262,
5.79943
],
[
8.64569,
4.87923,
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_2434"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3957727016511972268001421 | 3957727016511972268001421213052245335018328423855825800499477995767938862584051980255423563387032287153943163969518327335869348915145785732346708423067920 | 2025-04-16T16:50:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.425988 | [
[
2.318633,
3.216224,
-2.794086
],
[
1.157667,
2.238049,
-0.738993
],
[
-1.773187,
-0.876532,
3.653325
],
[
-0.296528,
-1.117854,
-0.666516
],
[
0.077387,
-0.312486,
-0.537637
],
[
-0.821746,
0.708616,
-0.124406
],
[
... | [] | null | null | null | null | null | null | 8.569129 | 3.114008 | null | CO_8030644093907672511406926 | 8030644093907672511406926162811285487819647169131064568944079125044258481396271967093191779103622524861791534907246335867238997339596959021339158958549301 | 578695229457794415641496530653506657417794807265610365330871536173501176451846458199152652053731005872605668450996384074418939281382476437212851623287906 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02649,
2.80566,
-0.38539
],
[
1.0596,
6.94754,
0.90279
],
[
4.37914,
3.69618,
2.83905
],
[
4.92307,
5.20525,
0.37039
],
[
-0.04181,
8.88918,
8.82821
],
[
0.1897,
8.52923,
5.88058
],
[
9.27862,
4.87979,
-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_8431"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3957432984731821670990726 | 395743298473182167099072673730580285675521820539434429343257910537089161630693701073123269895987717859010996127558436771149358890779927720649191366934374 | 2025-04-16T20:15:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.732287 | [
[
1.241954,
-2.280896,
-0.780046
],
[
-0.606256,
0.138413,
1.050353
],
[
-2.702243,
-0.590955,
-1.09188
],
[
0.963573,
-1.691801,
2.226667
],
[
-0.949989,
0.90465,
-0.890696
],
[
-0.375246,
0.87387,
-2.037315
],
[
-0... | [] | null | null | null | null | null | null | 7.14136 | 2.735988 | null | CO_1191942338102611346129391 | 11919423381026113461293911656546323702562885878338288907632063898294474035690521647630721089690727131001678875856378514422988369324531612327312173023295817 | 3860552208232933753615555035643992197446661211113974999752029797678176139403923004472371996055956048980803278244525250001849454465649027918709757833854881 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87381,
3.02744,
-0.27519
],
[
-0.10234,
7.55235,
1.28656
],
[
3.80143,
4.04775,
2.89338
],
[
4.53565,
5.44445,
0.0379
],
[
-0.38094,
9.13936,
9.36489
],
[
-0.29138,
9.17404,
6.39742
],
[
8.40406,
5.34762,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3552"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3953809673834676141657988 | 3953809673834676141657988573973311033162178073560025063040579895640096883943451554515787022175400591745234496656514417129268075078727694180144414374027256 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.119458 | [
[
-0.733253,
4.293329,
-4.266971
],
[
3.315185,
2.126542,
-0.357611
],
[
1.073795,
-0.307723,
-2.63308
],
[
0.821276,
-0.945111,
-1.248095
],
[
-2.541428,
-1.548749,
-1.356248
],
[
-1.417149,
1.937953,
-0.759122
],
[
... | [] | null | null | null | null | null | null | 7.910119 | 3.081874 | null | CO_5144916490220489152479374 | 5144916490220489152479374711296775869078860211862909931152572910825723818568030132811964494627628757168969738761968468069292408643281144084019377733172335 | 1672558265157950636971907728654030747228678485523409878210603051860989321820400834967915657865945793289796228520530951102050519099204183307925327902796945 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27555,
3.29302,
-0.35346
],
[
0.77605,
7.47914,
0.64117
],
[
4.29632,
4.04669,
2.87442
],
[
5.01482,
5.59351,
0.30578
],
[
0.37399,
-0.25969,
9.13663
],
[
0.33488,
8.74641,
5.74883
],
[
8.80525,
5.04961,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9362"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9896312853917378159838227 | 9896312853917378159838227056478071810054950950378687394581475301616419240534776550770447118796948113916935936192398638949282797500612816745419441029718269 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.858448 | [
[
1.055547,
-1.250545,
0.225534
],
[
0.033321,
2.270545,
3.706018
],
[
-0.448684,
0.92897,
1.185636
],
[
1.432624,
0.481045,
-1.502821
],
[
0.63125,
-0.709241,
1.376772
],
[
-4.416659,
0.599669,
-2.593908
],
[
-1.601... | [] | null | null | null | null | null | null | 6.848873 | 2.573295 | null | CO_1124026689517808654197415 | 11240266895178086541974157759268763671773185359986907938899937327279088628954906060268270276794346314426040032168105858592780994678732730636077115119610973 | 1066550113843110830003992989006191871566904792892634722865514869395128702655237653602015248961239692830288913503062540830696628455013421180274279976699826 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46342,
3.67141,
-0.23557
],
[
0.96135,
7.7025,
0.21792
],
[
4.2913,
4.04414,
2.50587
],
[
5.01621,
5.69745,
0.24155
],
[
0.27841,
-0.25669,
8.92365
],
[
0.22448,
9.00978,
5.51841
],
[
8.85374,
5.25878,
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_2477"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9892333564731449646101908 | 9892333564731449646101908849629146337905341271010061464957839172108310380551660565802021304049367608482903401194328236428940326601343295853196122971243867 | 2025-04-16T16:28:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.200735 | [
[
-4.272763,
-1.385486,
2.20729
],
[
-4.603559,
-0.056469,
-0.418381
],
[
-0.038269,
-1.566755,
4.626046
],
[
0.092679,
0.93358,
-2.063433
],
[
0.426569,
1.77458,
-1.353589
],
[
-5.68681,
0.587638,
3.097177
],
[
1.18... | [] | null | null | null | null | null | null | 7.836171 | 3.23274 | null | CO_1124491419656254269027172 | 11244914196562542690271728389944715161469408424477638814222596636254339844380508446204294405559174140392663675747369674065539177306386238647305780187775202 | 10338655016090069760547167955008223873551714341652933756411167974031195944210209032172029973348793251255590358001334131499617768597369797333620687912637916 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5747,
3.49101,
-0.35715
],
[
1.17831,
7.40848,
0.98789
],
[
4.22274,
4.24314,
2.51563
],
[
5.24082,
5.53904,
0.2534
],
[
-0.16033,
9.01229,
8.81783
],
[
0.31905,
8.67911,
5.90862
],
[
8.68159,
5.26867,
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_3668"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9892933401853827537711299 | 9892933401853827537711299461043540843973823356006333611411039724250446258524622564767475322073302469250027072046758736428910412610648221200038455871055298 | 2025-04-16T20:30:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.759881 | [
[
-1.597845,
0.102947,
-0.021141
],
[
-1.234548,
-1.019735,
0.651068
],
[
3.220445,
1.69876,
-4.035884
],
[
-3.398742,
-0.612224,
-0.827158
],
[
0.18731,
0.903876,
2.067621
],
[
-0.776963,
-0.993446,
-1.300439
],
[
2... | [] | null | null | null | null | null | null | 6.27186 | 2.805474 | null | CO_2153749316362843549972944 | 2153749316362843549972944479131081233941996154385546266541010960106222423386589274028726309151668672219473581071227496425171469496301149387848521176739330 | 2753053492254749671580989731922500648640502302588931004179303415335531621360981743502512387778196512079012340349650302214053999593434337387147921918611696 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10152,
3.22725,
9.32033
],
[
1.31228,
8.0189,
0.26353
],
[
4.14575,
4.2787,
2.85074
],
[
5.35341,
5.9418,
0.39116
],
[
0.11768,
-0.18977,
8.59236
],
[
0.43037,
-0.29859,
5.66638
],
[
8.98531,
5.38075,
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_1456"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9892123790976086722995976 | 9892123790976086722995976000456489003230237128271018507301628506996650511488642009119084957224788237087467887333155771268146323263445543591298848768254513 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.013707 | [
[
2.447485,
0.16872,
-0.791708
],
[
-0.30839,
-2.188055,
4.30473
],
[
0.180621,
-4.252314,
2.761575
],
[
1.387753,
0.543219,
-2.622348
],
[
-1.503041,
1.056171,
1.972429
],
[
-0.744056,
-3.641649,
-0.059081
],
[
3.36... | [] | null | null | null | null | null | null | 8.770092 | 2.972842 | null | CO_9635853166232180235335763 | 9635853166232180235335763978890631680443810715413080703514051968656055464277256903537717721829650544922989623841577004469679245446741684697239607130870656 | 3719613651564284569990933931242862943273161204836204953784100439448397100772268222801656223332758739142705069477499747237598097131238276166612647318972176 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37949,
3.96804,
-0.2126
],
[
1.12649,
8.12235,
0.33493
],
[
3.94637,
4.51829,
2.77842
],
[
4.8982,
5.93257,
0.3806
],
[
0.69038,
-0.08241,
8.64678
],
[
0.36078,
9.30087,
5.41727
],
[
8.66662,
5.79362,
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_8730"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9887318857559578440388513 | 9887318857559578440388513279710224294089058226550941913273771495751875362064010598994828083435516535279819726206820666574869564081068099301800627389627763 | 2025-04-16T17:38:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.648025 | [
[
-1.072437,
0.293482,
1.796704
],
[
0.695699,
-1.098777,
-2.278008
],
[
5.081474,
-3.329688,
1.854468
],
[
2.016205,
0.988338,
-1.506806
],
[
-1.986701,
1.141904,
-4.176378
],
[
-1.942424,
2.388797,
2.478896
],
[
1.... | [] | null | null | null | null | null | null | 7.197994 | 3.071399 | null | CO_8999758133812815818399308 | 8999758133812815818399308760197943974309704811414310133974531666532547234924063100331920875621929357776328083674714083991669535154855133408507435129278194 | 2051644621437800006882897782933886056966399979498411781490425580512254124726390482909859756995439159375693303973575758731569307529722961289119528774755536 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77823,
2.62306,
-0.35343
],
[
0.44641,
7.29981,
0.98906
],
[
3.80009,
3.68999,
2.8544
],
[
4.52013,
4.8988,
0.39686
],
[
-0.21616,
9.07183,
9.12548
],
[
-0.02795,
8.60523,
6.04833
],
[
8.80624,
4.84625,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5260"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9891321645728705882014208 | 9891321645728705882014208840973195258768051729455535916145433190919258825562623681267803794242875528070728888879857034674071262412145523198718848477655613 | 2025-04-16T20:30:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.496681 | [
[
1.531022,
2.772093,
3.778726
],
[
-1.981723,
-0.738391,
-1.46111
],
[
2.181862,
-0.021473,
-0.996694
],
[
1.08047,
-0.937029,
-0.634396
],
[
-6.260112,
2.186154,
-1.604185
],
[
-2.730149,
-5.986218,
1.849664
],
[
0... | [] | null | null | null | null | null | null | 7.134197 | 2.895796 | null | CO_3527469394049469601337166 | 3527469394049469601337166165930283394665401644758395899341706619926701087861497117856086752272601102284989612708492065450187290126044937582900269307778699 | 12789456242315101923254142858840433633416124194072257193434272019752877814380635913874060884276203274614987209167816462434288188011971110730136482651991153 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03896,
3.08002,
9.01636
],
[
1.24122,
7.79172,
0.26105
],
[
4.43444,
4.38909,
2.84141
],
[
5.34794,
5.84339,
0.23572
],
[
0.50206,
-0.28539,
8.82065
],
[
0.21774,
9.1624,
5.54372
],
[
8.8895,
5.29232,
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_2536"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9887593433778440427451393 | 9887593433778440427451393185495148296287148960411295168515221345481470104707333498791103331471308253671045627720507436412042942508584220920601192059667441 | 2025-04-16T20:32:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.968342 | [
[
-0.187491,
1.363626,
0.389348
],
[
1.409483,
0.912234,
-3.184775
],
[
1.162702,
-0.699745,
0.544522
],
[
-0.069287,
-0.345476,
1.6356
],
[
-0.827903,
0.232732,
-2.365148
],
[
0.694304,
2.990076,
-0.781762
],
[
-1.8... | [] | null | null | null | null | null | null | 6.955838 | 2.998114 | null | CO_1117932521741157335843563 | 11179325217411573358435630242814420698954723878513280646971632588175594629277689969060796277587891961665254120749774752994918031146902483327050280051905412 | 9266401291540600627365639643245100596344144101691825195747966690336760868062033874895077432801626757445820479446309119484130818127080163813431839973932337 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.80649,
3.29537,
9.15489
],
[
0.70815,
8.09237,
0.18246
],
[
4.07613,
4.53467,
2.78496
],
[
5.12653,
5.83554,
0.14321
],
[
0.07266,
0.02998,
8.8276
],
[
0.14488,
9.02765,
5.48255
],
[
8.62207,
5.4731,
8.43... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5557"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9890482967694258889476519 | 9890482967694258889476519562767454214996243840346277783179256651712407126294871235925607255737318978202144370513965009604263286100884477386176390244458346 | 2025-04-16T16:43:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.013931 | [
[
0.508573,
1.356726,
-0.904475
],
[
0.068411,
1.387152,
2.07415
],
[
-0.941805,
-0.652949,
1.951292
],
[
0.633868,
-3.124821,
2.822567
],
[
-3.993721,
2.732603,
-3.913156
],
[
-2.048395,
-0.098254,
-1.237665
],
[
-0... | [] | null | null | null | null | null | null | 6.617035 | 2.930575 | null | CO_6148297928015107889990974 | 6148297928015107889990974935408386767867803853812592507058128881729378418836562932014887257700861705973836418515294216955748254638390643176360056774575795 | 1550923893712585332175243873333947841313846325767962538029228255517125360085756834294816672752247258969061741085374209431242260206570655331672318859901571 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97562,
3.29677,
-0.34724
],
[
0.27597,
7.51292,
1.2309
],
[
3.88113,
4.07862,
2.66678
],
[
4.66985,
5.45226,
0.07776
],
[
0.03068,
9.08227,
9.1457
],
[
0.1566,
8.78555,
6.25486
],
[
8.4229,
5.07858,
9.189... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1588"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3957215042134299067134136 | 3957215042134299067134136457565455633175016509959323594141322044751175088354282925978965250092896303093195806518347575088688049907796918664255545753255570 | 2025-04-16T18:36:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.280085 | [
[
-0.987767,
3.568205,
-3.084968
],
[
-2.448545,
-1.579693,
-0.800936
],
[
4.298502,
4.609584,
1.367135
],
[
-1.122249,
-2.352797,
1.428543
],
[
2.243366,
-4.356337,
-1.939674
],
[
2.608467,
0.722308,
-0.862045
],
[
... | [] | null | null | null | null | null | null | 8.730044 | 3.070153 | null | CO_4817515612730528770315673 | 4817515612730528770315673045821240045168828492172889742865353924117923134922911003240508107662172975332150640902512550513278671083435610645442729912001486 | 59232304230230246047403455668060572311919839122441842391125448559303780556886960450221858026166842026341176529455566123655198188017763570878691011730676 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06644,
3.01585,
-0.41182
],
[
0.41926,
7.53827,
1.03415
],
[
4.07509,
3.78546,
2.65168
],
[
4.87516,
5.44676,
0.04196
],
[
-0.17563,
8.99571,
8.8619
],
[
0.00842,
8.38437,
6.00398
],
[
8.67416,
4.65568,
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_6392"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3948147057585238328972819 | 3948147057585238328972819951443826537018531756826540259215507828908114894019215735877950642003080567661099381032763234069037047541557766904175952690319734 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.270593 | [
[
0.960025,
-0.471396,
4.741972
],
[
3.059176,
4.510127,
0.510907
],
[
-0.025814,
2.876954,
0.568681
],
[
-0.442533,
-0.976759,
-3.281345
],
[
-4.131627,
-0.997088,
-1.515854
],
[
0.857794,
1.634394,
4.330263
],
[
-3... | [] | null | null | null | null | null | null | 6.734771 | 3.070279 | null | CO_2361699294225010976898451 | 2361699294225010976898451750428120577555865204388465359061405579510190817588163814621859696094783007657920001619951137919062319567897144374013499468326456 | 8165860186867260195275586760235059696207345635973483213621538862686036431958431698154347101804654779309710540175152979369898845265164986257125899494251303 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.55164,
2.87793,
8.73073
],
[
0.39305,
7.92998,
0.06791
],
[
4.0336,
4.22527,
2.58487
],
[
4.92288,
5.59074,
-0.07657
],
[
0.09688,
0.097,
8.64797
],
[
0.18558,
8.86819,
5.18529
],
[
8.57246,
4.95458,
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_9221"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3956659574564753415624704 | 3956659574564753415624704776618411096752666661042102722338042650619018787857760798128350499166870328634510213260640934605715355565249606946812987202375639 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.999541 | [
[
-0.30862,
0.799449,
-1.0476
],
[
1.032636,
1.913481,
-3.279878
],
[
-2.474408,
-1.08727,
-2.079704
],
[
-3.279952,
1.110424,
-0.521237
],
[
1.248571,
-4.313952,
-3.111297
],
[
-0.036118,
0.854076,
1.267794
],
[
-1.... | [] | null | null | null | null | null | null | 5.765723 | 2.609393 | null | CO_8825140834236305960030751 | 8825140834236305960030751231630673056119547117262179936901139559569938365774692109890494058942494719891122845710282414514856268669737575051924326356189573 | 4443529048457621845886463713673016879858206917479653765473419189727783121888114564527446703232950228960093270905510369091932719403218216658348441663368036 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08835,
3.33343,
-0.43175
],
[
0.83902,
7.52131,
0.82343
],
[
4.21978,
3.99378,
2.78655
],
[
5.02529,
5.65637,
0.31967
],
[
-0.12885,
-0.44802,
9.33593
],
[
0.14626,
8.74087,
5.89395
],
[
9.16364,
5.47098,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3368"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3958093243101963753839312 | 3958093243101963753839312366968601932199965735409706852382690719653932773928798873426913453296981280027088840935937748423311399331016176638514459782295158 | 2025-04-17T17:45:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.658282 | [
[
2.041066,
1.778651,
1.433636
],
[
2.575834,
-1.594463,
-5.895101
],
[
-0.663419,
-0.475201,
1.911467
],
[
1.828993,
-2.477269,
-1.638793
],
[
-1.256629,
-3.037748,
-4.585337
],
[
3.661206,
0.77666,
-2.486842
],
[
-... | [] | null | null | null | null | null | null | 12.493505 | 2.986042 | null | CO_2851960410735663189962759 | 2851960410735663189962759059013852869338542152868404161977481838908682331529581533264359852134729586249492593204798675445944270488083569288912246805417128 | 48201030204929606847883068944425874710153828938103133377035237567517875818357655897058860528184369754584742281686525181317719215196801683969991909293460 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.71646,
3.23942,
0.05111
],
[
0.05795,
7.6419,
1.02707
],
[
3.64347,
4.21915,
2.94401
],
[
4.52445,
5.56502,
0.4321
],
[
-0.24859,
-0.26105,
9.79611
],
[
9.54086,
8.59634,
5.84229
],
[
8.62496,
5.38061,
-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_3448"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3959040162711601929295673 | 3959040162711601929295673658970960501521732499777764470177054449249000330933303153614987284878490343663670206870229812261085029385796069749135116366618318 | 2025-04-16T17:10:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.800543 | [
[
1.880789,
0.270516,
-0.909061
],
[
-0.82443,
-2.891129,
-1.833539
],
[
-2.56557,
-0.117123,
2.075271
],
[
0.271259,
1.315014,
-2.938725
],
[
1.765477,
1.371007,
5.465202
],
[
3.418387,
2.278784,
-4.012057
],
[
2.04... | [] | null | null | null | null | null | null | 6.297269 | 2.80611 | null | CO_3634012108399320528668751 | 3634012108399320528668751418212379193772293697495357311841354843424239713420203122634827674088355438898735505506373973042583449771416673068854166982788575 | 4251434508487067514201893481207537884494049552401970402032092330491169944795359835318515786130020290286929277940165857149781431807139837410401288650898429 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.5074,
3.32715,
-0.33155
],
[
1.37917,
7.63124,
0.13425
],
[
4.59116,
4.3122,
2.70803
],
[
5.49487,
5.6983,
0.28358
],
[
0.28873,
-0.41283,
8.47144
],
[
-0.09904,
8.75295,
5.38189
],
[
9.04054,
4.91258,
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_4337"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3959845814567452576324802 | 395984581456745257632480298912039613940918629106090131599247933554888458768692639963554876849592961803911432042894807352982225735205114210382187830871360 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.599106 | [
[
-5.938535,
-0.588792,
6.327562
],
[
0.420289,
1.441727,
0.837269
],
[
-0.867974,
-1.336802,
4.02764
],
[
2.121324,
3.232624,
-4.735879
],
[
2.527339,
-0.385887,
3.243538
],
[
4.654225,
1.128958,
-0.221673
],
[
-0.3... | [] | null | null | null | null | null | null | 8.697753 | 2.879717 | null | CO_9074795854672618253795142 | 9074795854672618253795142655202795756982742946617894543180850141055103090431303859358445093615557069473793949384424737045309321075891490585191855678710235 | 7322233799800619407940944537830331894769503434050191083025295300035984725371462003831669789807872650813957277037170831847848149107475682126151173015672365 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1459,
2.77823,
-0.28598
],
[
0.5082,
6.95495,
0.78286
],
[
3.88768,
3.62709,
2.72776
],
[
4.59495,
4.90091,
0.39248
],
[
-0.04702,
8.88906,
8.82862
],
[
-0.24065,
8.52561,
5.91921
],
[
8.67302,
4.75597,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8944"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3959583832914128830991070 | 3959583832914128830991070227453195351541276009308037353297077633483473901574016823472536827768153111185221059900095545128390261639755665355485461459027380 | 2025-04-16T17:59:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.16624 | [
[
-0.767057,
3.593301,
-1.453292
],
[
0.484432,
3.136823,
3.592897
],
[
2.650337,
0.118551,
1.330575
],
[
3.310385,
-2.368976,
3.282418
],
[
1.186949,
-0.961692,
-2.043869
],
[
2.094862,
0.284609,
5.962987
],
[
-0.59... | [] | null | null | null | null | null | null | 6.326663 | 2.990942 | null | CO_3396961031815005017891774 | 339696103181500501789177406898230549476143180035757757327642775720652423266820872924423705259293352088751732630540934081073893513454022841720448565324113 | 9245150638731383675169853671143791027689443895730173360424430163813471146710816193821625591641808585512047759157985621168300774707224666250744548292451840 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77108,
2.41756,
9.11329
],
[
0.97921,
7.19413,
0.32238
],
[
4.13807,
3.82416,
2.66371
],
[
5.07691,
5.23742,
0.22783
],
[
0.03383,
9.1213,
8.37504
],
[
-0.14911,
8.67379,
5.36306
],
[
8.83396,
4.65461,
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_6325"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_3959848772249595311115957 | 3959848772249595311115957534898264264449105729315207056833213894334570441953591381666524652531368576242971136536721787979699169392525412977852235696901164 | 2025-04-16T15:40:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.729045 | [
[
0.578264,
0.740141,
0.42567
],
[
0.780106,
0.079964,
-1.54495
],
[
-1.646859,
1.150287,
2.39088
],
[
-0.578675,
-2.658113,
-5.661897
],
[
0.512313,
-0.62342,
-1.725656
],
[
3.462964,
-0.462013,
-0.48653
],
[
0.0455... | [] | null | null | null | null | null | null | 6.286707 | 2.541859 | null | CO_1685190683348388317229842 | 1685190683348388317229842608859240118480194901196406825884307000898965889935294982244116867285109638902731593894850763364588613320916420597226820677178639 | 7243071710990325512597539623808842607294932638486358591786494618638939103676211592610989795791292813134160277777809415401717470367627241697793942073172445 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78766,
3.11732,
-0.35358
],
[
-0.1078,
7.8174,
1.50098
],
[
3.87226,
3.89086,
2.84889
],
[
4.48077,
5.27105,
0.25168
],
[
9.55283,
-0.26324,
9.50369
],
[
-0.09757,
8.84998,
6.4204
],
[
8.78494,
5.40283,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2951"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9904930756113758842060594 | 9904930756113758842060594219787637256294698051670758955250418513667901700560933095419933254520374564918876690422658442321736482260555444535074495761501429 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.622977 | [
[
-0.145959,
1.896323,
2.122104
],
[
2.603445,
2.23933,
2.024755
],
[
0.606403,
-1.622388,
0.419164
],
[
2.576659,
-2.189672,
3.483194
],
[
-1.344907,
3.01079,
-0.623229
],
[
-0.322125,
-3.510585,
1.999857
],
[
-1.04... | [] | null | null | null | null | null | null | 8.21911 | 2.994631 | null | CO_1232625821452601913118159 | 12326258214526019131181596118462423201418135673880626036089473644395200260024027816102565722659933103939845537931461625562088652855801385201556169493095701 | 11428581642047673431440289616672306124460823484022427516581832336127995934909126673484399956683184127712219825916521346904010504180430522186014245263494022 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01103,
2.87291,
9.08638
],
[
0.77107,
7.46202,
0.35633
],
[
4.4668,
4.29208,
2.54076
],
[
5.19519,
5.77137,
-0.02791
],
[
0.22537,
9.14725,
8.34769
],
[
0.28242,
8.79774,
5.23904
],
[
9.04995,
4.97902,
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_7477"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9907079997320872742314141 | 9907079997320872742314141228537801712601707829414836224801602638428662249095717692071721151896426669711059577998821536086220794008655900177024300528292000 | 2025-04-16T16:50:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.739329 | [
[
3.82257,
0.743592,
3.530678
],
[
0.609497,
-0.400472,
-0.358364
],
[
0.361688,
1.151125,
-1.696324
],
[
-0.607982,
0.609761,
-2.100879
],
[
-1.371086,
1.861174,
0.170873
],
[
0.870122,
-1.102998,
-1.799987
],
[
-2.... | [] | null | null | null | null | null | null | 8.762392 | 3.061546 | null | CO_8477242924948891739043856 | 8477242924948891739043856610191934211759697237525894178723022753506378470207627999688467454876566467229103553244244450851857208934336685747249751312595370 | 2713230213068172349335352709596159733434936531311377110062350212197537455972842346367168974643792629891198897974711263718809936434215733951920061574276452 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97636,
2.34538,
8.86727
],
[
1.05456,
7.40394,
0.18236
],
[
4.2181,
3.96307,
2.53373
],
[
5.23419,
5.10441,
-0.01569
],
[
0.46334,
8.95429,
7.99097
],
[
0.16216,
8.4407,
5.22075
],
[
8.97895,
4.75654,
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_7416"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9916070876957999472651257 | 9916070876957999472651257223158561133111963533472228519170690641415325795826796720514720734967115593406330246505241336575250025928911569372290129956476285 | 2025-04-16T20:51:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.872413 | [
[
2.533393,
-0.547121,
-3.340103
],
[
-1.005011,
1.818592,
1.052536
],
[
-2.64282,
2.204085,
0.235849
],
[
0.952594,
-1.918866,
-1.234673
],
[
-5.116662,
-0.399619,
-0.755896
],
[
1.983888,
4.040786,
1.986025
],
[
1.... | [] | null | null | null | null | null | null | 7.507557 | 2.980308 | null | CO_2456685387823889949800141 | 245668538782388994980014169896708438767364687074330390803280370813068388147930398376281998269884583027358011816646523605364802658972150090311148733235125 | 1900650172562253220321029948714812183053888690341705466669895191636860883998729488990069063134196214844815514815603976561560807175964225572940108046800125 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0826,
3.2513,
-0.38451
],
[
0.81617,
7.20167,
1.0924
],
[
4.29698,
3.92543,
2.7817
],
[
4.86676,
5.4746,
0.20787
],
[
0.19536,
8.95135,
9.06394
],
[
-0.00417,
8.51966,
6.27532
],
[
8.54381,
4.74997,
9.138... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4217"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9897892662683777884502955 | 9897892662683777884502955461039905463822515111059257854933479893985760334034710510040714287747432591935148737155879410992259467333359279580449612621857673 | 2025-04-16T20:15:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.199233 | [
[
1.814269,
3.695143,
-0.409914
],
[
4.405653,
-1.866227,
-1.117366
],
[
2.224864,
-0.143754,
-0.97485
],
[
0.538449,
3.14756,
-6.488602
],
[
4.96158,
-3.205555,
-0.698875
],
[
3.842023,
-1.669537,
0.91486
],
[
-1.43... | [] | null | null | null | null | null | null | 7.231806 | 3.118568 | null | CO_2490827733863857365163879 | 2490827733863857365163879502864050981752777255453067952270919403191649345587587434588315248781954639651323625600737083714580665629843789090014516521088845 | 11669657299471918787049489095943097556614638532769663812877135351539858761280694359174909471701921017208037494423891855852688429527450411037607947043367979 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.75979,
3.97507,
-0.32563
],
[
1.5137,
7.7818,
0.38542
],
[
4.27386,
4.60047,
2.72076
],
[
5.39291,
6.15262,
0.26257
],
[
0.41118,
-0.18218,
9.00618
],
[
0.19165,
9.26287,
5.47885
],
[
9.1556,
5.44068,
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_9816"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9900893815450551714768865 | 9900893815450551714768865646486759513450153338170791296190014398915792118643798098438398066549041240644415789923514475650002392106905553896229167470102381 | 2025-04-16T20:29:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.08832 | [
[
-3.103883,
-0.892893,
-0.088789
],
[
-2.583852,
-6.134158,
1.840242
],
[
-0.648074,
2.47147,
-0.378457
],
[
1.60904,
1.922035,
1.640424
],
[
0.012827,
-2.242944,
0.835886
],
[
0.145442,
0.186852,
-1.020134
],
[
-3.... | [] | null | null | null | null | null | null | 9.544234 | 3.221879 | null | CO_9521355503075199450896294 | 9521355503075199450896294333029122526816933184800003550687055484002991874030335611230706945346972262515370814553256011533895661394421350088319350491655075 | 6123958460282305631638941961012934571861194145398438364538393536094188284576598876229934565012287252943142762368137934324162325539138158676506745978233967 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87064,
3.38096,
-0.18748
],
[
0.51657,
7.28811,
1.11857
],
[
3.71295,
3.75809,
2.96366
],
[
4.52976,
5.34829,
0.29728
],
[
-0.04793,
9.01813,
9.30928
],
[
-0.22249,
8.5611,
6.3549
],
[
8.8098,
5.54875,
-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_2856"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_9900698869619400976912537 | 9900698869619400976912537354277819175688001197894983643190583260859254161265588357230775396729828941509365404781042053758336583192823010778444846881714934 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.340686 | [
[
2.443347,
-3.990055,
-3.642941
],
[
-2.699351,
1.571236,
3.31934
],
[
0.387752,
-2.501914,
0.633875
],
[
-2.694005,
2.549259,
4.829637
],
[
-3.291448,
2.167104,
1.842938
],
[
2.71712,
0.797301,
-1.314646
],
[
0.684... | [] | null | null | null | null | null | null | 8.872577 | 3.12625 | null | CO_5276910934856169800562598 | 5276910934856169800562598044867211450834067810160005518774660515388959042719311152998131506825227340844985927270145764386162866448837799479585756882949466 | 5917270939127905883603884638788494034360157447539641069737748235375399101019347393059823889904543965362094972001503521849281067679169439003772612620259006 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97485,
3.29242,
9.31236
],
[
1.37115,
7.98948,
-0.23637
],
[
4.39253,
4.53475,
2.49365
],
[
5.59262,
6.10011,
-0.02523
],
[
0.59802,
-0.20389,
8.27727
],
[
-0.01719,
9.16507,
5.09708
],
[
8.88995,
5.65657,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5020"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |