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_1465183151945419745592524 | 1465183151945419745592524354771124304687517837551002653864118300464221739561290504320443798254188980881981201171293247572034049401162927614797987305284493 | 2025-04-16T16:30:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.371961 | [
[
-2.950692,
-3.46054,
3.48382
],
[
1.349279,
1.378004,
-1.285267
],
[
1.509619,
-1.059485,
-2.596654
],
[
-2.140941,
5.223077,
2.815388
],
[
-2.544787,
-3.956885,
2.715843
],
[
2.278614,
-0.591102,
0.771364
],
[
5.3... | [] | null | null | null | null | null | null | 8.315069 | 3.186299 | null | CO_1298512439499318137453947 | 12985124394993181374539474500572165806971495197926675306281231724988376909791659917595179332483065862684815009634728237120069706100792367639023147048717405 | 4988498727685138664601670968182737871931659816053174856156999856095764683732096372194992204349459215228320554226344551262579049281613772263204169746565300 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3411,
3.49931,
-0.31205
],
[
0.60955,
7.42799,
0.80305
],
[
4.1764,
4.02556,
2.97089
],
[
4.99416,
5.41607,
0.23063
],
[
-0.22264,
-0.35226,
9.32788
],
[
0.13551,
8.553,
5.99323
],
[
8.41977,
5.15071,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5198"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1470779667319159562402013 | 1470779667319159562402013161964118944371595463922315645627966720566111516732566062362105399008951541721734413718409570438606839462061125425986698909712160 | 2025-04-16T16:42:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.742894 | [
[
-2.502213,
4.679771,
-0.755049
],
[
-1.988232,
0.687317,
0.164907
],
[
0.858654,
0.153588,
-4.172039
],
[
0.237841,
-4.947808,
3.882353
],
[
2.451815,
0.748156,
0.884662
],
[
4.357422,
-1.004921,
0.404395
],
[
-1.8... | [] | null | null | null | null | null | null | 6.595454 | 2.995647 | null | CO_3752517147219018511256364 | 3752517147219018511256364425157808410940862055250211740130206750120611989178587632354663041703280564414747378365177942914831361187260092694475413280516781 | 5935183918645943563049891038829735015334224974356940297665170453922800049486479475695646473296759123705430507397061643795416043566603826756732979926589993 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73771,
3.00821,
9.05322
],
[
0.99458,
7.73515,
0.35237
],
[
4.19426,
4.41703,
2.76263
],
[
5.00564,
5.74142,
-0.07
],
[
0.37771,
-0.3848,
8.62874
],
[
-0.11143,
8.88989,
5.42882
],
[
8.59018,
5.34264,
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_8561"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1459251255887819873817939 | 1459251255887819873817939889835100549697217548901806445554833268459469557085255007365768259230773358874115980040036068979764798989827126266288228728669268 | 2025-04-16T15:41:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.906672 | [
[
-0.098519,
-3.514942,
1.190268
],
[
1.408458,
0.298591,
-1.652004
],
[
-2.167525,
0.531927,
1.706482
],
[
-2.696741,
1.498948,
-1.261899
],
[
0.590328,
-0.280397,
-1.853954
],
[
-2.741156,
4.609765,
2.359878
],
[
2... | [] | null | null | null | null | null | null | 9.261964 | 2.780578 | null | CO_1082657512944690494038427 | 1082657512944690494038427516665764007621286676888297827557323714446582865146010104307634353439964961581231958799117960149802621656625493276920064312027094 | 1661730584563231755089030244873692361696146648768076729696476715905583438340665740827572490556610157013398983472468769991779916230723097575172730600190240 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8416,
2.78951,
9.40397
],
[
0.90942,
7.52648,
0.64506
],
[
4.35186,
4.0908,
2.85875
],
[
5.18042,
5.46219,
0.32239
],
[
0.36329,
-0.32595,
9.17926
],
[
0.41784,
8.73789,
5.76814
],
[
8.70256,
4.98723,
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_9368"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1459826348207728517214140 | 145982634820772851721414081289438703330741621905505711060738198342416998585516067272020383306818997903428514233130595815392055790202771270569908059334106 | 2025-04-16T15:44:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -452.974377 | [
[
-0.922966,
0.916436,
0.911371
],
[
-4.850069,
-3.026316,
0.215362
],
[
-1.669861,
0.095368,
0.826507
],
[
2.525628,
0.077958,
-0.284817
],
[
1.523398,
-1.059697,
-1.273659
],
[
0.571347,
-0.804936,
0.088403
],
[
0.... | [] | null | null | null | null | null | null | 6.478285 | 2.992596 | null | CO_1089184345690747969181547 | 10891843456907479691815479595262777618785240349544066613433602334563945029501648301411318601306320982891836133642536438268872037282835081247295349205365920 | 9742377532580750298933120668931256183627573879695854161755492590506866285571341669234031266399613631387183574492900854270515005450290050928034646019747981 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
8.0361,
3.62343,
-0.38905
],
[
1.59191,
7.63411,
0.73102
],
[
4.69844,
4.30144,
2.92543
],
[
5.63623,
5.94676,
0.64083
],
[
0.31905,
-0.38546,
9.39156
],
[
0.3231,
8.8245,
5.729
],
[
9.38502,
5.13036,
8.589... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6898"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1472688450826715775875623 | 1472688450826715775875623357454742017978153675792152333168896964435084319401136786594066811054984080613500022736804428365986195786769680768114825267133753 | 2025-04-16T21:22:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.118474 | [
[
-0.362099,
-2.481506,
1.47196
],
[
-0.149797,
1.681448,
-0.408554
],
[
-2.579039,
0.839778,
-0.724607
],
[
0.720594,
1.696041,
-4.311067
],
[
1.057654,
-0.418494,
-2.533001
],
[
0.551463,
0.894626,
-0.387535
],
[
2... | [] | null | null | null | null | null | null | 5.882245 | 2.579723 | null | CO_2663765051816261789589420 | 2663765051816261789589420205102685706686281012525357000807784956324141052906944051983178469595999713236264632643786706297708164486836164674809198886844763 | 1492611909959871873199386520756101558951450420340991122977944643796018047118650968207318771087301805037535247917045214122853082889934976534280657869942488 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11104,
3.34876,
-0.1899
],
[
0.43426,
7.29773,
1.15853
],
[
3.91309,
3.70001,
2.97898
],
[
4.74731,
5.25958,
0.53206
],
[
-0.17807,
9.14372,
9.25114
],
[
-0.11243,
8.71286,
6.29524
],
[
8.8661,
5.27965,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4167"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1391541274820070745626239 | 139154127482007074562623996539915180373236716064792837788228296564368895236156560935746385610270723378285581636863999609222335340326226699985894779384071 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.560923 | [
[
-0.274919,
4.183757,
0.376252
],
[
-1.500173,
-0.250303,
-2.309832
],
[
2.221676,
4.218381,
1.12203
],
[
5.036374,
0.052272,
-2.768111
],
[
-1.108302,
0.330829,
0.31718
],
[
-1.774329,
-0.731901,
-3.468482
],
[
1.3... | [] | null | null | null | null | null | null | 8.319933 | 3.095179 | null | CO_4425176283148512083927511 | 4425176283148512083927511142645595551639565972473353512991829998071498293873308511954896192550524137536959057536517364124939220436684153936517482052814905 | 3376712915045636975892770135686353985482289171306012673592543517696367286100000963186907159194894188942950070360636937904929957033580512596083860220054926 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16238,
2.68968,
-0.06809
],
[
0.91159,
6.99673,
1.28952
],
[
3.95396,
3.68097,
2.87824
],
[
4.61653,
4.81541,
0.22255
],
[
0.01626,
8.8679,
9.27288
],
[
0.20698,
8.5053,
6.42789
],
[
8.85998,
5.34949,
-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_5867"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1390820354856566569213133 | 1390820354856566569213133918331060052366405666547208718872049776287932225291174223699167736115277119538049035446240773209505992567788932711938667559120266 | 2025-04-16T18:26:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.661751 | [
[
1.914263,
-4.51889,
0.048769
],
[
0.759906,
2.683984,
0.353187
],
[
-0.099281,
1.493332,
-0.182206
],
[
-0.668788,
-2.632302,
-0.546328
],
[
4.752008,
-0.138567,
1.468421
],
[
2.969232,
-1.966135,
4.754706
],
[
-1.... | [] | null | null | null | null | null | null | 8.508908 | 2.887686 | null | CO_1267832872827895091142671 | 12678328728278950911426712208230721592584740176463494296399638716252689719567059750820061157693543364473371439206675090362778293584322599667481024805862045 | 6353386355939384526352888080012580918903387978329676282948332067109243122773295343763790285694736177628061300390659322086307263742915000999913443280193468 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.66206,
2.60704,
9.37056
],
[
0.83247,
7.04681,
0.93364
],
[
4.21916,
3.99765,
2.69049
],
[
5.0814,
5.58465,
0.20649
],
[
-0.27275,
8.86508,
9.03789
],
[
0.06504,
8.68421,
6.06295
],
[
8.67211,
4.72211,
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_4236"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1476736132167012206900065 | 1476736132167012206900065986440007243837294952819577166069199288708489132236584482248250404575244966963980916638143542473123808071774754252697739605527806 | 2025-04-16T20:12:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.470678 | [
[
-0.843219,
0.694379,
0.317339
],
[
-0.330286,
0.319564,
-4.605154
],
[
-0.043342,
3.980937,
-1.279718
],
[
1.529963,
2.400492,
1.493308
],
[
-1.101796,
-0.756525,
-0.395528
],
[
0.573556,
0.163498,
-1.546432
],
[
-... | [] | null | null | null | null | null | null | 8.292153 | 2.832637 | null | CO_8172042407821673333064383 | 8172042407821673333064383140607137404226998580071661824581460822053233611488039188710824015653652285237151036669084486015719785646158771597045709783148492 | 8237918119935888656039294754898439970485785690862557668741533410842027704192324564304812432268451373831341460216836213397080226825149546812958776567489940 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.79173,
2.5612,
-0.33257
],
[
0.46688,
7.15629,
1.11234
],
[
3.86853,
3.63722,
2.98127
],
[
4.52065,
4.84881,
0.30653
],
[
-0.19129,
9.00616,
9.08313
],
[
-0.08891,
8.67004,
6.04247
],
[
8.80348,
4.78628,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5265"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1391070128307983907989830 | 1391070128307983907989830082763571021235182526300646060543025796576151073815573171675539881079404272556134758933271832691752866024607734174108903196472665 | 2025-04-16T19:04:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.216512 | [
[
-1.133806,
4.261966,
0.656228
],
[
2.288404,
2.502396,
1.246407
],
[
-1.83946,
-2.870665,
-3.445292
],
[
0.815963,
3.012296,
-0.981519
],
[
1.130486,
-0.562808,
1.478457
],
[
-0.065702,
-1.982098,
-1.715061
],
[
1.... | [] | null | null | null | null | null | null | 8.243719 | 2.911153 | null | CO_1024690488945260695360803 | 10246904889452606953608038038288360067402547570096191165996496227533148975089146663598470725886238862213111493678151845160345010524835044724043005279187261 | 9888114275011047779604447116049636504627638129041152462968318888285155647938361988920972473666309913036996466757632064979655375919493933189453502810367940 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16132,
3.10538,
9.42864
],
[
1.15848,
7.98854,
0.21296
],
[
4.3696,
4.28642,
2.64307
],
[
5.29021,
5.71241,
0.18583
],
[
0.5855,
0.1337,
8.72097
],
[
0.6319,
9.21046,
5.35199
],
[
8.79244,
5.69324,
8.5991... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9857"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1474909830377544967584800 | 1474909830377544967584800171777990835270877103064964055833248601304916992674940633073300252361298603784654945286284309212313236280781615654155193406381552 | 2025-04-16T20:32:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.066074 | [
[
-1.616293,
2.640587,
-3.170181
],
[
0.32458,
0.791446,
-2.501987
],
[
-1.158276,
-0.103911,
-0.476719
],
[
3.323375,
2.296363,
2.99115
],
[
2.970492,
1.677589,
-2.644293
],
[
-6.248715,
0.270938,
0.10077
],
[
-0.79... | [] | null | null | null | null | null | null | 6.466132 | 2.90369 | null | CO_1253740118236391978070999 | 12537401182363919780709994144978390151719838111268325251150761902576743162961102018949648998979241495206780611942057277745727971012067331546251709306294319 | 789648979012727240372449233609509350273033474147853633783260741233924148195090080752532300782920546367194839856312497341587695655461061342342207549981075 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88275,
3.12098,
-0.205
],
[
0.1013,
7.45732,
1.34971
],
[
3.97444,
3.97901,
2.83526
],
[
4.33449,
5.11699,
-0.00309
],
[
9.37634,
-0.57378,
9.43656
],
[
0.16892,
9.32305,
6.34395
],
[
8.53659,
5.37443,
-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_3524"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1478841375799342318728561 | 1478841375799342318728561783312292825517452155511791364650603105543868507514646897118330708961154125011799706371795018073626644865037107910706644429075621 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.152279 | [
[
-0.94746,
1.97788,
0.46869
],
[
0.190858,
1.181361,
-2.051539
],
[
-2.223529,
-1.038243,
-0.215801
],
[
2.937108,
2.151694,
1.177163
],
[
-1.023617,
-0.763056,
0.120552
],
[
-1.160926,
-1.510668,
0.452579
],
[
0.89... | [] | null | null | null | null | null | null | 7.352056 | 2.898451 | null | CO_1178161055755618456382651 | 11781610557556184563826515426655367332040297134043049783632590466376321421305265770590399168137994349949206007523341991579719362403406408134101978663643563 | 10803096162009968697977314802992944477734986947970885549913482948048054521187064284035939375931152534432508680359511703334171097436466665140581000962158890 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97974,
3.06284,
9.30335
],
[
0.91843,
7.7176,
0.41672
],
[
4.52881,
4.30321,
2.65892
],
[
5.19107,
5.83586,
0.09968
],
[
0.45288,
-0.17522,
8.80674
],
[
0.24929,
8.94988,
5.46029
],
[
8.71187,
5.28507,
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_8034"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1479230326843111872658278 | 1479230326843111872658278249669444520590993597022802535090505287886646359546708152907241980935559159935740379274172314219947228642552037785417490782610143 | 2025-04-16T20:49:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.102032 | [
[
4.414803,
-3.698499,
1.623686
],
[
-2.009286,
-2.02077,
1.537617
],
[
0.382383,
1.943262,
-0.577933
],
[
1.031347,
-0.673186,
3.297377
],
[
2.683928,
0.827358,
2.074364
],
[
-1.342116,
0.837516,
0.737183
],
[
1.476... | [] | null | null | null | null | null | null | 6.188107 | 2.648313 | null | CO_2994439190152978443938847 | 2994439190152978443938847181982368801452705739523124558751730817562511605163897402445613658150360373754776560870728170027787888757498059328131933143492625 | 10229480005937097526496055646935956181796624746539887717316458082775431587382618332578900798128901697789424668026506796678678561661921740843494117817315460 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.56395,
2.78975,
9.30767
],
[
0.83646,
7.67048,
0.19201
],
[
4.1217,
4.07687,
2.63806
],
[
4.87134,
5.29583,
-0.16785
],
[
-0.11484,
9.25784,
8.21238
],
[
-0.14278,
8.52108,
5.49481
],
[
8.47997,
5.0339,
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_6707"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1479808481843618286682592 | 1479808481843618286682592619717831450223509650404461071180063712872821658870264804404999093627735199872107381406533786129523867503448522279692324279519321 | 2025-04-16T16:09:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.602325 | [
[
-0.889097,
-3.003557,
4.109211
],
[
-2.415003,
0.574124,
-0.969647
],
[
0.622745,
2.477421,
-1.506936
],
[
-0.542488,
-1.975293,
-0.332893
],
[
0.79415,
3.444536,
2.728312
],
[
-1.65311,
-0.578553,
0.03524
],
[
-0.... | [] | null | null | null | null | null | null | 8.555381 | 3.165649 | null | CO_8984801811720261598794710 | 8984801811720261598794710863069185182725711897889585432286077424131872771983744387513544743044193438391399070022226066165783522457417049534830252065886530 | 6503168609867756939972360342858437667308029814030774926530882648464261563511216417171123523371375643248328480260359238786691311928405627255592068084164275 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97007,
3.36405,
8.81758
],
[
0.48392,
7.96501,
0.43515
],
[
4.33872,
4.17171,
2.61392
],
[
5.17926,
6.15585,
0.15873
],
[
0.12705,
-0.19237,
8.78169
],
[
-0.0886,
9.11915,
5.34463
],
[
8.75069,
5.44341,
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_5657"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1480795897645403470540485 | 1480795897645403470540485166534235055277674140793316213681476999137505534704053580513048729902721857917607592918230893469334874540305178796254454159051809 | 2025-04-16T16:33:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.539025 | [
[
-2.666474,
0.859146,
0.119819
],
[
0.360805,
-1.589682,
3.012568
],
[
0.371714,
-2.961208,
0.728325
],
[
1.138867,
-4.490712,
-0.721844
],
[
-1.345618,
0.954825,
-1.940674
],
[
2.837946,
-1.298721,
1.203225
],
[
-0... | [] | null | null | null | null | null | null | 7.382693 | 2.73292 | null | CO_5917978010597697640991968 | 5917978010597697640991968321079173233276765811132641493725107681349979126812933414439748522153118425803862803960978225590444908953885294817531726282556279 | 939725110180805563620639878433889486509359293196879412832161505045224034639018898855941296138374319598281048461434290700711236280946133711239557538148404 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12926,
3.39564,
9.37371
],
[
1.34102,
7.7057,
-0.01769
],
[
4.5075,
4.52939,
2.79298
],
[
5.24225,
6.0605,
0.10757
],
[
0.94559,
-0.36955,
8.53797
],
[
0.0338,
8.95851,
5.2342
],
[
8.87469,
5.54521,
8.262... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_48"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1481703483134613632785794 | 1481703483134613632785794786389385143730856891183653731785919863177091356280254990664438979716219250296729626207608019356533348590582229491844690142592556 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.810939 | [
[
1.242273,
-0.495229,
2.773036
],
[
3.020424,
0.292905,
5.458785
],
[
4.68374,
-0.046764,
-3.27427
],
[
1.669568,
-2.521732,
-1.54269
],
[
-2.58678,
0.080893,
-1.205439
],
[
1.876172,
-1.076637,
-0.004348
],
[
-1.98... | [] | null | null | null | null | null | null | 6.799002 | 2.986367 | null | CO_1181855764702885617640659 | 11818557647028856176406598887081306921541292735247207232902265814955060977136036773166966971290252736026816520682983370018424641770583205723711060618687894 | 13088489639944399981693440773038719330832059422554985940867623069732908426102069029812010247807653038457572242842869703546852224708924823890524490417462566 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.25102,
3.46705,
-0.05378
],
[
0.9335,
7.54656,
0.89888
],
[
3.89916,
4.10903,
2.89307
],
[
4.85661,
5.68172,
0.20441
],
[
0.51029,
-0.38524,
9.6059
],
[
-0.13481,
8.88561,
6.32117
],
[
9.0011,
5.71226,
-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_7213"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1481773229969315672656672 | 1481773229969315672656672486392040333759063107676420477695739088538831575903013048068668893465908719699454681466454606182873063686053814998688551147305390 | 2025-04-16T16:28:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.214041 | [
[
0.966971,
0.220646,
-2.994774
],
[
3.697629,
2.351509,
0.01162
],
[
-4.042971,
0.760476,
3.147382
],
[
-3.21314,
0.857162,
-0.741686
],
[
1.943958,
3.920881,
2.167864
],
[
2.753714,
0.385076,
-0.806175
],
[
-3.7588... | [] | null | null | null | null | null | null | 7.343217 | 3.221277 | null | CO_9932420342042460316415044 | 9932420342042460316415044482349649523163364947687405690980939534965096164486920698461226368205118038099243148839150480956796137233466329580263332989075594 | 3681471054471809088791487302224497788001016047652616639518893256593732981562387003894054022348187641755928115173779554071641408279662432495667300381862096 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87628,
3.25529,
8.96799
],
[
0.78262,
7.92902,
0.14522
],
[
4.39862,
4.38,
2.51199
],
[
5.23696,
5.82399,
-0.08733
],
[
0.00937,
-0.02745,
8.61235
],
[
-0.13622,
9.19738,
5.32345
],
[
9.006,
5.50798,
8.34... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5616"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1482637866235911082732921 | 1482637866235911082732921146033575352650543835383585180063928112472527015138452460307503052734957996753994103197186507825854850944632640899058874153494423 | 2025-04-16T18:14:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.760575 | [
[
0.398875,
0.241359,
4.937047
],
[
-1.042025,
-0.896901,
0.924457
],
[
0.117681,
1.857241,
-1.886939
],
[
-0.215544,
-1.246962,
5.121562
],
[
-1.097027,
0.220347,
2.466638
],
[
2.667308,
2.241242,
-1.063221
],
[
1.9... | [] | null | null | null | null | null | null | 10.400117 | 3.061799 | null | CO_1277208078456249810515248 | 12772080784562498105152481321800902923527723851592085679943205848414551325834835511458273728405087762879565591281592321133626071315481537054910753929478927 | 7574368293948704687798556372241449436686943879925936150566090907955447110964058158160043999810664491158668136091137154719918695622527559741348628978284478 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10271,
2.9103,
-0.2073
],
[
0.66625,
7.12211,
1.22055
],
[
4.02408,
3.78223,
2.94606
],
[
4.87045,
5.1306,
0.32495
],
[
-0.14122,
8.9795,
9.25039
],
[
0.03781,
8.28078,
6.39128
],
[
9.11222,
5.0427,
-0.41... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5380"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1482935830292938852740020 | 1482935830292938852740020138928446466924863765118573642291927017820654327183742527403295080734314133006182466087554401214026833655813721978607502146632078 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.164847 | [
[
3.501006,
-0.402848,
0.663682
],
[
4.741551,
1.310804,
-2.778684
],
[
-4.298849,
1.253198,
-1.536322
],
[
-0.6771,
6.803154,
2.002405
],
[
1.956687,
0.288874,
4.504872
],
[
0.943611,
-1.295113,
-3.932307
],
[
1.479... | [] | null | null | null | null | null | null | 7.123973 | 2.888871 | null | CO_3627447709661260198354528 | 3627447709661260198354528969772562224115507359257379719745215517602144664361509180713798239363474941903300320393748251718705912070212058521358375452360170 | 8112048939522320167158902061765083058551079089407685753819810047343655694059768205281237649139449246378937512097184316909925062683132914808691051927731075 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.66957,
3.43023,
-0.41706
],
[
0.32189,
7.56612,
1.0969
],
[
4.0743,
4.35079,
2.88678
],
[
4.63751,
5.54524,
0.1518
],
[
-0.06095,
-0.34776,
9.37212
],
[
-0.08482,
9.01503,
6.07571
],
[
8.34762,
5.05054,
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_3003"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1482479848277874989633222 | 148247984827787498963322288285550106815206359557016493847463331562836023522444968992180836563901037395157749331839117784457921366655702405607057539079054 | 2025-04-16T18:57:04 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.915852 | [
[
0.409595,
-1.399727,
2.791721
],
[
-3.546512,
1.735374,
-0.637401
],
[
1.0374,
2.858716,
2.120665
],
[
0.264514,
1.139536,
2.133824
],
[
0.795381,
-3.700907,
-3.608774
],
[
1.924337,
0.024639,
-1.314642
],
[
-1.852... | [] | null | null | null | null | null | null | 7.876647 | 2.903709 | null | CO_1434509466851411941745319 | 1434509466851411941745319176104035380668580621540944530390388616444280967963712920401254233106712593280338478954472123912831543198173104011112210558440659 | 11843883906459135855475619028418072410661756715216924629709003077595740257029246970153944995245761397914955713803975636703922493094186590348757283855340640 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37745,
3.41843,
-0.38179
],
[
1.2699,
7.48865,
0.6611
],
[
4.24777,
4.0176,
2.66893
],
[
5.26503,
5.45775,
0.16757
],
[
0.46628,
-0.30473,
9.07168
],
[
-0.0107,
8.77699,
5.71631
],
[
9.00313,
5.1327,
9.00... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5737"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1482697739935120724306561 | 1482697739935120724306561171374132560287845709993983378571573812178756103999347246656911760761490093354020558043028576519700944268395446582659980226762423 | 2025-04-16T16:52:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.320653 | [
[
-4.763292,
-0.048035,
0.000346
],
[
-3.848457,
-1.91062,
-0.157439
],
[
0.2967,
-0.29403,
-4.832432
],
[
2.741736,
-1.914907,
-1.646953
],
[
-1.033418,
0.286391,
0.336041
],
[
-0.877593,
-1.725548,
1.78061
],
[
2.7... | [] | null | null | null | null | null | null | 7.705728 | 2.987701 | null | CO_5047408047217554444225142 | 5047408047217554444225142486560854357222426272256460481769029688794525183840841881242836575531044768445058551879029316759566388732958038365770705262129891 | 12427516176555558343038256673555081399925754753991639886427648348056731040500288430932484187945585728597724170664878743225784300943265171804836784130767502 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50067,
2.96074,
9.28851
],
[
1.56697,
7.61497,
0.3436
],
[
4.77583,
4.26923,
2.7088
],
[
5.57538,
5.7453,
0.13417
],
[
0.74293,
9.10055,
7.9455
],
[
0.21146,
9.0502,
5.17793
],
[
9.25778,
5.1347,
8.8499
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_668"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8056686246277083044343852 | 8056686246277083044343852704918501045693936869851817939815138780994672702119170974097364450759551549720081656338590158948223676272169078584998658654009279 | 2025-04-16T18:43:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.908034 | [
[
1.318183,
1.000277,
-0.666197
],
[
3.437719,
-4.32285,
0.931248
],
[
-5.097023,
0.399937,
-4.486401
],
[
-2.64782,
5.417987,
-0.480803
],
[
2.689653,
1.83317,
-1.02691
],
[
-3.037659,
2.30406,
0.788143
],
[
0.81155... | [] | null | null | null | null | null | null | 8.858388 | 3.134557 | null | CO_1089456711419033565109576 | 10894567114190335651095769862899827764539226391493169692540820147207818146456601237552590373153551077277811197169975395820858102431543790961141181906962660 | 5503987613679690411236511160847197693561302168151080920729928418552092639615621980205358498572389764344954683836501797836598077945079699497214313944259876 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88397,
2.99889,
-0.04216
],
[
0.90194,
7.20656,
1.10445
],
[
3.84441,
3.78862,
3.18048
],
[
4.6901,
5.14655,
0.57496
],
[
-0.35574,
8.94588,
9.20528
],
[
-0.01286,
8.55617,
6.10625
],
[
8.98511,
5.14586,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1746"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8057579371787918736088534 | 8057579371787918736088534760997758086710562136269190844698651866180285087617855534846310762090940174477395803930099246595662365650557876177257843986454577 | 2025-04-16T16:31:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.682859 | [
[
-0.816019,
0.249089,
-1.676666
],
[
-0.380874,
0.912902,
1.043683
],
[
-2.580721,
-3.309364,
-2.453383
],
[
1.700772,
1.91444,
1.120259
],
[
-0.159008,
-4.339493,
-1.864274
],
[
0.614675,
0.393155,
-0.364781
],
[
-... | [] | null | null | null | null | null | null | 5.417504 | 2.277382 | null | CO_6034016034509451517478167 | 6034016034509451517478167381143795998891979287134188519147572684738347840525011108280163272516269923387178972802423656016644036689565974494308750810446264 | 3862206729329290453170955991243854745909629978984401873924272861634059428755316447008779283401901550111329253729883562034119455387612728896994196874750408 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9597,
2.44715,
9.28836
],
[
1.11025,
7.35676,
0.42496
],
[
4.49882,
3.80936,
2.77057
],
[
4.94893,
5.17093,
-0.01345
],
[
0.25288,
9.20208,
8.36098
],
[
0.00919,
8.49074,
5.40482
],
[
8.93262,
4.64903,
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_7343"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8044983139017699317194382 | 8044983139017699317194382230316423109934705603755857980072276179895452520297726776199539940414169983592777831717418767431707162103791445648486089458426732 | 2025-04-16T20:41:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.728046 | [
[
0.513553,
3.452653,
-3.579412
],
[
-0.620357,
-1.368299,
0.279603
],
[
-0.043219,
1.220667,
4.374446
],
[
0.616772,
-0.510194,
1.667949
],
[
0.216724,
0.622939,
-3.142945
],
[
1.397433,
0.806395,
-0.479388
],
[
1.6... | [] | null | null | null | null | null | null | 6.309723 | 2.954871 | null | CO_9692464850973138850795902 | 9692464850973138850795902132252757653384875811173211492241046449034028894449500488552073433941344885365974542526920037960669697335991699090058300421058381 | 12330395254661167968572359127093504807044108604292444292583469080953737626783139789806894787180748673974234321049421434218448898477698090352954001484070054 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55039,
3.55445,
-0.18616
],
[
0.98476,
7.77876,
0.19676
],
[
4.23251,
4.0923,
2.55417
],
[
4.99517,
5.67092,
0.11656
],
[
0.29259,
-0.27831,
8.9783
],
[
0.1068,
8.98986,
5.43093
],
[
8.75184,
5.24996,
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_2484"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8044450402498298288832809 | 8044450402498298288832809407695803659486549659225210301236063049234787248760315704953872164504957192628481992983727865759041571765382566960645050007959245 | 2025-04-16T20:41:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.812671 | [
[
0.458232,
3.491589,
-1.29263
],
[
-1.509695,
-3.528206,
-3.508845
],
[
-2.221904,
1.135875,
1.800966
],
[
-0.865343,
-0.427073,
3.762694
],
[
-1.188152,
-2.584854,
1.717729
],
[
2.656858,
-1.590148,
-0.46727
],
[
2... | [] | null | null | null | null | null | null | 5.90203 | 2.740027 | null | CO_4381348381646330497904989 | 4381348381646330497904989334602201492816887951099135955359840774975149013748205998649681914131042639145584608995603168792105019336448155707474888234292897 | 7086227946185440582885497672117739788412122130569648166990780499002556918348458956486881813304454535264747077956592855865432982302209186161848886719404581 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55261,
3.53535,
-0.31605
],
[
0.97755,
7.73177,
0.47645
],
[
4.17988,
4.13348,
2.57951
],
[
5.13328,
5.80817,
0.12672
],
[
0.1836,
-0.13875,
9.01972
],
[
-0.05258,
9.01322,
5.57286
],
[
8.78177,
5.31888,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3065"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8061434487581032627949076 | 806143448758103262794907662071204744739583377615010367801763272258525269681726323414571788768822711381270779866209532186821151173088230015270251751318555 | 2025-04-16T16:20:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.569183 | [
[
0.995148,
4.237748,
-0.558117
],
[
-1.413405,
-0.923287,
-4.964998
],
[
-3.555771,
1.010539,
-0.519545
],
[
1.518308,
0.741026,
-0.395375
],
[
2.369723,
-3.370271,
-1.264617
],
[
3.231044,
0.460691,
2.735079
],
[
2... | [] | null | null | null | null | null | null | 6.589715 | 3.073365 | null | CO_6603629634949823421009403 | 6603629634949823421009403926144741596182476214206871855375010998596234405393683909548778345815199431036982277108109602475668875818589348364338882985916893 | 5487302228724392870222876429216419171364899293530958810131894454108331667605267366345924601787319650267657669032570404853353699744768793796828683681618198 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96899,
3.25747,
-0.15045
],
[
0.70235,
7.4194,
1.15639
],
[
3.88223,
4.32739,
3.13602
],
[
4.62747,
5.48928,
0.43218
],
[
0.2299,
0.26408,
0.04606
],
[
-0.18271,
9.14171,
6.3559
],
[
8.92859,
5.51976,
-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_6476"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8063758809480670782307761 | 8063758809480670782307761006960306725097594277946826330431614543965924942007807869498526925067054836176515085969821891999708301292275260967115360958936332 | 2025-04-16T15:43:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.759293 | [
[
-3.038008,
-0.566093,
5.051497
],
[
3.199373,
1.830599,
-1.634384
],
[
-2.569592,
-1.371695,
-4.517278
],
[
3.734112,
0.688661,
1.398447
],
[
3.828243,
0.995644,
4.611227
],
[
0.071897,
4.499824,
4.409562
],
[
0.10... | [] | null | null | null | null | null | null | 7.56648 | 3.173936 | null | CO_4887198325549393823086664 | 4887198325549393823086664054969643510032613570866447128929388768282700317192766659502264997351659610656667993778232437931713153350076744184594836719056515 | 12046660405968809646141341099195793191541664635433639945305552168327729772252926002238747242939195514829712907412267967902881676216485451654217089065953530 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17951,
3.40883,
-0.33368
],
[
0.77854,
7.4331,
0.89411
],
[
4.22118,
4.21174,
2.8426
],
[
4.97106,
5.71298,
0.29338
],
[
-0.31559,
9.16405,
8.59849
],
[
0.02493,
8.79125,
5.84911
],
[
9.12029,
5.50861,
-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_3382"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8062771316489978455200378 | 8062771316489978455200378126241087663650739342497816103578699756977820350368748950224394736349965136829776724301488393656299743345394452416457058308000647 | 2025-04-16T18:14:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.953752 | [
[
-3.468137,
-4.249925,
1.269345
],
[
0.738634,
-0.448653,
2.049255
],
[
-3.242272,
-1.963762,
-2.085158
],
[
-0.86446,
1.474965,
-0.110354
],
[
-1.167259,
-1.653882,
-1.535064
],
[
0.987143,
-1.848172,
0.690479
],
[
... | [] | null | null | null | null | null | null | 6.493024 | 3.011275 | null | CO_9976585472476946862781470 | 9976585472476946862781470427654161563820027370238782715581615442015889929014480215585759998086412637261901448169303961814416324310280532424513169853516847 | 13380789076230572313219671743092300478221035417206005578999656572519092634814004013431682963463117049729954567467797798965127575347546381903938714824779333 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.35098,
3.6749,
-0.19057
],
[
0.90461,
7.66691,
0.51645
],
[
4.40862,
4.09497,
2.62028
],
[
4.90904,
5.7572,
0.07258
],
[
0.3329,
-0.32969,
9.10597
],
[
-0.24383,
9.09119,
5.62954
],
[
8.63201,
5.10295,
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_5493"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8064736349404747260473277 | 806473634940474726047327768207973757296378406583837278141837179043352401417840901253126826237743136882788080762083215116902646707740939566731783928072325 | 2025-04-16T18:09:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.245515 | [
[
-1.87215,
-2.293197,
4.586223
],
[
-0.068714,
1.932018,
2.907134
],
[
-2.417906,
1.276705,
-0.80339
],
[
3.613513,
0.585112,
-1.127762
],
[
0.283727,
1.158131,
-1.167132
],
[
-1.483161,
-5.041082,
3.869572
],
[
-1.... | [] | null | null | null | null | null | null | 6.525784 | 2.967339 | null | CO_7382346705650441572383085 | 7382346705650441572383085229558344402050812423719840784699119270315874550338361080122278440044869831044869398543466874907305502821585835660424450972872772 | 2813482457388233191131224875661857101541938103797715002453373651905539157007340174066366186835467579548693373529062235608958330789815546654070976230736549 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94363,
3.16767,
8.92547
],
[
0.75379,
8.17837,
0.14778
],
[
4.09391,
4.73343,
2.60138
],
[
5.2441,
5.86702,
-0.20986
],
[
-0.17704,
0.18272,
8.6494
],
[
0.07884,
9.21531,
5.21805
],
[
8.69725,
5.48807,
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_5585"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8066668081780949370994765 | 80666680817809493709947658092796750783386315358630552640420436623143941217049252500632571635216025366234154467414498322575368644521751818649301763598688 | 2025-04-16T18:52:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.497809 | [
[
0.698438,
-0.08623,
-1.602098
],
[
2.096512,
-2.432261,
4.343483
],
[
3.341113,
-0.00056,
-0.326878
],
[
0.914443,
2.229209,
3.473695
],
[
-1.012753,
3.643846,
2.398691
],
[
-1.399179,
-5.606356,
0.772708
],
[
-2.1... | [] | null | null | null | null | null | null | 7.196923 | 3.066827 | null | CO_1073942954439596096579291 | 1073942954439596096579291572906118824635467993939955460123800578064026433661264548541600375532700488446117567933459215838549838820571423158599443493138269 | 4093193251464930168035687609573069660604725560171508565252221276990971528674755036763505467477731234429325461110623690304361603614304809328078319177858725 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.81539,
3.2384,
9.20764
],
[
0.70651,
8.1814,
0.06757
],
[
3.98266,
4.56412,
2.78167
],
[
5.13516,
5.7548,
0.09795
],
[
0.01905,
0.01166,
8.77803
],
[
0.17636,
9.12468,
5.51894
],
[
8.60281,
5.62784,
8.445... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5562"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8065527162736098721674604 | 8065527162736098721674604230325916277962196419817209367501021439116301175393522199098874780300252658821419321382100107911959086197927634865322083763424350 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.58342 | [
[
-1.165156,
0.945652,
5.365962
],
[
0.228423,
1.371779,
-2.080264
],
[
-1.24056,
-4.041932,
0.381325
],
[
0.736752,
-0.820153,
-2.918661
],
[
-1.472343,
-1.799538,
-3.540789
],
[
-1.888102,
3.080898,
1.856701
],
[
0... | [] | null | null | null | null | null | null | 6.073637 | 2.967751 | null | CO_4500080511713456553815183 | 4500080511713456553815183842551164159572542294817031637824253674164620593534733560735519942018510968091906927569975236588765459668004605312543868059359456 | 2779571660501115418522421509624411338270340591965557251802099355323870016582755623126909688192880501324690497802355486679274827167595503898933973455566218 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.62355,
2.92292,
9.02113
],
[
0.76026,
7.67876,
0.2217
],
[
4.13216,
4.36011,
2.4512
],
[
4.83662,
5.62603,
-0.08162
],
[
-0.06308,
-0.39974,
8.68234
],
[
-0.11214,
8.94713,
5.18051
],
[
8.63273,
4.91593,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9257"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8073794569349967936847967 | 8073794569349967936847967462736165816591463510671872591409397444484160325549301378960464824668514065893106484108395618128286801768155433598849133451163290 | 2025-04-16T20:38:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.19194 | [
[
-0.98114,
2.736211,
-1.839565
],
[
-0.159874,
1.511779,
1.179781
],
[
8.392673,
-0.019846,
-3.707568
],
[
-0.862665,
1.553435,
2.882268
],
[
0.312817,
0.173908,
0.247152
],
[
0.582423,
-0.234139,
-2.767053
],
[
-2.... | [] | null | null | null | null | null | null | 9.175152 | 2.873356 | null | CO_6838389331931583147758433 | 6838389331931583147758433360138185500592495248780251756910780147088322340722821490984072801430145542709538352679655227448980841615241290268985676262007142 | 6485249144464443169668929687766013851503601390424717831171506250330381706587488923856211086931512075473948089133566338670127981789204979335991892626171641 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23705,
3.22371,
-0.22288
],
[
0.45989,
7.25468,
1.20487
],
[
3.7941,
3.82446,
3.00712
],
[
4.83489,
5.24574,
0.30742
],
[
-0.09208,
9.1034,
9.19975
],
[
-0.13671,
8.69918,
6.22007
],
[
8.97542,
5.44231,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4176"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8080921834245526818608345 | 8080921834245526818608345677738280424668398152358407086937104563821830914211219653586770238085170344535572965699951396627727092498214529368969730762041300 | 2025-04-16T18:28:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.867971 | [
[
1.04464,
-0.278625,
0.704498
],
[
-2.763529,
0.643631,
1.201385
],
[
-1.748597,
0.300211,
3.106604
],
[
-2.328301,
0.408937,
-2.32154
],
[
-7.125249,
0.260411,
0.054738
],
[
-2.023274,
-2.185821,
-2.8445
],
[
0.969... | [] | null | null | null | null | null | null | 7.130216 | 2.930317 | null | CO_3137438468476056215620264 | 3137438468476056215620264962308706656487574606175195257000387492173410909848050407438695666089531688558128459521225101350618169691357516779969173704396580 | 4771905763907250687447296965847510573871682544438755219516113925944413893945815763533060895725790824130590447762874188876481383020849097980746631291119816 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87681,
3.26682,
-0.42973
],
[
0.83498,
7.29439,
0.70887
],
[
4.15325,
4.3183,
2.70979
],
[
5.11495,
5.70255,
0.18921
],
[
0.18121,
9.18371,
8.85257
],
[
0.12619,
8.92336,
5.99016
],
[
8.53534,
4.70661,
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_2421"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8086873378228924928064678 | 8086873378228924928064678128347595354605803209194479981069517066159840044247947172424011150122434656474829302334221431724096830628822750004601572379025556 | 2025-04-16T15:23:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.561112 | [
[
-0.612464,
1.635719,
-0.950054
],
[
2.227278,
1.313367,
-0.071859
],
[
-0.953658,
1.039914,
1.832156
],
[
1.188685,
1.338618,
-0.215879
],
[
-1.841305,
2.32004,
-2.355392
],
[
-0.670777,
-3.722845,
1.62213
],
[
0.1... | [] | null | null | null | null | null | null | 7.744603 | 2.896902 | null | CO_6832611897602565927915197 | 6832611897602565927915197484524399708989399256765935105439305584637462468295029209619007024694347885353106395951783432480210814847483185830209593988485519 | 8912175904391537517836636321435865966908963442166824751675865970062775278097680305704932619307165863629714949724953273049545667502211946754194247407347644 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.27502,
3.05022,
-0.20643
],
[
0.73484,
7.07999,
1.274
],
[
4.13718,
4.02462,
2.79011
],
[
5.10397,
5.3621,
0.44248
],
[
0.01702,
9.02776,
9.31947
],
[
0.29488,
8.57677,
6.45358
],
[
8.80454,
4.61465,
9.13... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5415"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8077280259305223886614457 | 8077280259305223886614457788251082213830979881654783669067572269558829259132816392110327033386851842051859510271981854940392614273475564510034636702779133 | 2025-04-16T16:54:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.274862 | [
[
2.000167,
-0.732244,
-0.592646
],
[
-2.680248,
0.123666,
1.852825
],
[
1.365045,
1.975524,
-2.401897
],
[
-0.923606,
-1.774348,
-1.350591
],
[
-2.470966,
2.287621,
0.364061
],
[
0.307857,
0.839954,
1.582497
],
[
2.... | [] | null | null | null | null | null | null | 7.47614 | 3.174874 | null | CO_4816878796800272117904402 | 4816878796800272117904402557860078618261095396008871216272906375836925263417581286556989446499016626139642155063988463299436522171978237748172955759836845 | 6900437193624570794896275138921405517243949879250023009958959673820139785542700592071957101520736736305033364276929682518846320176286625528804407397052968 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89531,
2.97636,
9.29668
],
[
1.01352,
7.47947,
0.71485
],
[
4.28177,
3.8463,
2.69077
],
[
5.10169,
5.67992,
0.23322
],
[
0.34317,
9.18179,
8.64908
],
[
0.01828,
9.0072,
5.87692
],
[
8.80257,
5.05031,
8.97... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1862"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8077518980788690287075309 | 8077518980788690287075309215925835575340260864634174162715129410220225376637513574092030154225677843076526485765747019019035557756734911648519940532294515 | 2025-04-16T18:44:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.470689 | [
[
0.062069,
-2.698114,
-1.693071
],
[
-1.067951,
3.301695,
3.834937
],
[
-1.020424,
0.917468,
-2.262187
],
[
-2.242998,
-0.281745,
-0.2927
],
[
-1.190718,
-1.001735,
0.097869
],
[
-3.337971,
1.651112,
1.5238
],
[
2.3... | [] | null | null | null | null | null | null | 6.519823 | 2.988791 | null | CO_2917467979812300685790554 | 2917467979812300685790554116812822111864589045729249279216346791254805047197146030456301604029167726049636211828852323450248302313623743143133500352857050 | 11515824618952585369509884230976150656210097302687090936714597947090687253709550202137125135814703964730143559304221868977533651954831612567447019781702295 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99097,
3.00376,
9.32049
],
[
0.69136,
7.39082,
1.0162
],
[
4.31089,
3.81884,
2.63847
],
[
5.12542,
5.67984,
0.23526
],
[
0.20589,
9.19881,
8.79443
],
[
0.38903,
8.8406,
5.8957
],
[
8.83656,
4.95993,
9.079... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1843"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8085258027590194711474187 | 8085258027590194711474187633495191984540479118309863813868451160121000321050183655238857114580567784081419616863925419354339915007293061078899096473671190 | 2025-04-16T16:41:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.84055 | [
[
1.086246,
4.866233,
1.772284
],
[
1.956112,
-0.282526,
-0.536749
],
[
0.380822,
-1.671582,
-1.137908
],
[
2.649025,
1.976676,
-2.877766
],
[
1.89567,
1.587049,
-0.030544
],
[
-0.707242,
0.996716,
1.006525
],
[
-4.1... | [] | null | null | null | null | null | null | 6.574282 | 2.983343 | null | CO_6252464088338410868808817 | 6252464088338410868808817595394421958596493147248322548409472843326569715547308060396065726609616294593485384880994642396821908096582993938676342170174501 | 11765148014367940387639223697471537812402601811615927642321012914827835201713755934032790796320893047144610660521449672220574016202582449277846533232819287 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.68191,
2.79041,
9.24638
],
[
1.101,
7.71988,
0.40949
],
[
4.41025,
4.14099,
2.82457
],
[
5.15822,
5.57369,
0.24339
],
[
0.29805,
9.23402,
8.27085
],
[
0.18269,
8.8121,
5.36175
],
[
9.05323,
4.89263,
9.045... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4914"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8070519441857775347579836 | 8070519441857775347579836982913297690567753914363058279940851716295950666975059012533792006143934326132488985588113093141632301841796238910292897972148510 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.610501 | [
[
1.866777,
-2.416568,
0.156609
],
[
1.162051,
4.711987,
-2.886956
],
[
-1.104052,
2.700533,
-1.373842
],
[
5.080087,
-2.67521,
2.861115
],
[
0.292837,
2.307365,
0.680846
],
[
-0.362206,
0.053684,
-0.78538
],
[
-2.17... | [] | null | null | null | null | null | null | 8.105107 | 3.022038 | null | CO_4953118973244691636362983 | 4953118973244691636362983091592665787593121424345460165550013714571702184437715102979576458669035854428271104839984852280188258976618167306655359810438920 | 7618324727779602657207580916827646778778219707516809723545363090043011382111584497999614654948579095104609310683104841429606837083495619646929921884466972 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82,
3.19217,
9.35543
],
[
0.6582,
7.5123,
0.6906
],
[
3.95645,
4.17721,
2.79525
],
[
4.81635,
5.95851,
0.17401
],
[
0.01829,
-0.32217,
9.2582
],
[
-0.24458,
8.92,
5.82532
],
[
8.60493,
5.37881,
8.83407
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3040"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8071655329972221717525533 | 8071655329972221717525533113369222612577540773747044064864633813266744482590203347602527707879419875022444196073996678753091440731508741659419585855070074 | 2025-04-16T19:05:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.915877 | [
[
-0.051695,
1.38181,
-0.103954
],
[
0.008443,
0.666346,
0.612767
],
[
-0.821389,
-0.938504,
-3.118131
],
[
1.823319,
-1.490992,
-0.205192
],
[
3.434712,
3.185438,
1.515446
],
[
-2.264222,
0.865939,
-0.996526
],
[
3.... | [] | null | null | null | null | null | null | 5.296562 | 2.672405 | null | CO_7107668890328492798104522 | 7107668890328492798104522293605936018920953911561593697127439851474924218737581160841592238910078999765414194086948277953471093882847244822553791910054994 | 5665928746628169099815273573126186476433015532724141879897150049176046611091447718176272955222584683132686521426614367570173208038988653149733031195341358 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50127,
3.37165,
-0.45558
],
[
1.55162,
7.58068,
0.07327
],
[
4.55929,
4.27731,
2.65806
],
[
5.37928,
5.82603,
0.14463
],
[
0.2929,
-0.42048,
8.66203
],
[
0.27378,
9.14897,
5.07046
],
[
8.94472,
4.97165,
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_4356"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8079323362413714647104820 | 8079323362413714647104820845547077561348576522609786336208015854381981271888001359748545640438839002761523506784394934701719157915327928747358337120813806 | 2025-04-16T17:20:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.815065 | [
[
12.004814,
-7.667315,
0.239366
],
[
1.81282,
3.281943,
0.312902
],
[
-0.287968,
-1.720146,
3.951677
],
[
-1.554549,
-1.565914,
-3.370136
],
[
-3.011593,
2.068323,
-1.064099
],
[
2.404263,
0.141596,
0.392668
],
[
-0... | [] | null | null | null | null | null | null | 14.610983 | 3.355314 | null | CO_1262702156661841101155845 | 12627021566618411011558457678052561866764920869904850238862521866067831512639993630457350038908411155446815393895838134616759419226547905090925822393735955 | 5064337168274951402790465029542595668105880443492357391854030063046324826570259311015224644436070228611359708788604018970929392196751640623898457596749370 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75233,
3.27421,
-0.17337
],
[
0.28916,
7.36834,
1.09561
],
[
3.75158,
4.05598,
2.88395
],
[
4.75211,
5.52199,
0.32553
],
[
0.04166,
-0.29956,
9.48032
],
[
-0.03571,
8.99073,
5.93879
],
[
8.75175,
5.35366,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4635"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8079743039547674622151341 | 8079743039547674622151341369865290512561730651655184106612328388469238166976306887492884902510827421662338518600614925854324606902202964469426909755398158 | 2025-04-16T19:57:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.045073 | [
[
-2.130701,
-2.765592,
-1.528187
],
[
0.075995,
-0.180873,
-0.53611
],
[
3.601356,
-1.506951,
3.239302
],
[
0.466642,
4.680221,
0.542634
],
[
-0.073724,
-0.866438,
1.591461
],
[
2.218283,
-0.167861,
1.455895
],
[
1.... | [] | null | null | null | null | null | null | 7.632761 | 2.866585 | null | CO_2075420932001794523628919 | 2075420932001794523628919008388446310889489162317258056399766648306989505333536689139186553926618335569296276220417965467486618939719440790623006204786220 | 12149360646269480669004562484422009072610879445390219177294398415410260699624248382268037580118883039112054166518268506266598922404818179300842776858551820 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03538,
2.89329,
0.14348
],
[
0.4065,
7.19611,
1.04541
],
[
3.84379,
3.72761,
3.07591
],
[
4.82341,
4.88216,
0.71222
],
[
9.52113,
9.02336,
8.66748
],
[
-0.0196,
8.6971,
6.36817
],
[
8.75728,
4.98629,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1708"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8082640548873778299225107 | 808264054887377829922510787162752635624586064800693378619926789560464374445991062441762033592212913984361109458428894802330537376297672033309192773294561 | 2025-04-16T19:04:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.770237 | [
[
1.931926,
0.947558,
0.907236
],
[
3.190916,
-1.058376,
-5.831177
],
[
-0.574147,
-0.054442,
0.548254
],
[
2.433758,
-1.638612,
-0.774351
],
[
-0.71486,
-2.309387,
-4.30051
],
[
3.219763,
0.601478,
-1.826312
],
[
-0... | [] | null | null | null | null | null | null | 13.370953 | 2.905809 | null | CO_1197122999625230326642697 | 11971229996252303266426972275718115252020546085362286095069624107167153388127940960860038980028470533744579473212736415267684027400109203493994486026198968 | 11861231712674468695538976247850525237389814826102138593076543342189031288398259890655877743518830088124036291173599217108938517432575456290674948455716309 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72849,
3.241,
0.06934
],
[
0.06333,
7.63169,
1.03325
],
[
3.63178,
4.22351,
2.98139
],
[
4.51741,
5.55628,
0.42751
],
[
-0.26499,
-0.28257,
9.76905
],
[
9.55549,
8.60419,
5.82811
],
[
8.64683,
5.37904,
-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_3447"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8082319643233868220012297 | 8082319643233868220012297001372683153365638699712061415976085102776215997030925997432986622564695265888346365492793244837758423761491496648171537511572232 | 2025-04-16T17:45:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.104051 | [
[
4.27768,
0.147536,
0.951307
],
[
1.61166,
2.551138,
-0.933421
],
[
-2.431025,
2.012614,
-1.7443
],
[
-1.835276,
2.530801,
-0.210657
],
[
0.456467,
-1.53275,
4.558859
],
[
-4.545957,
1.914386,
-4.600777
],
[
0.01903... | [] | null | null | null | null | null | null | 6.745202 | 2.784612 | null | CO_2695218246768084067547153 | 269521824676808406754715365887355834510839639676675600324102122147281524560079977098168560209985001532102588968054594923279028648262895314164060934775539 | 3669300148402401863018543054238458156921420515570356026560969907382882404152914429528273933929132694342607149708858138690470814851731349272953800157230487 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03185,
3.408,
9.27751
],
[
1.21738,
7.70523,
0.01092
],
[
4.60197,
4.28653,
2.78052
],
[
5.38711,
5.96443,
0.18351
],
[
0.88598,
-0.26308,
8.22633
],
[
0.28047,
8.84081,
5.26129
],
[
8.76561,
5.6727,
8.27... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_59"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8078421322113241948333479 | 8078421322113241948333479634294551216413112071471077521784113485751145882315762139002427039014642493400483002082013450266597613851660209818259235690596956 | 2025-04-16T17:55:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.165672 | [
[
-3.837845,
1.192733,
4.067747
],
[
-2.046151,
0.747916,
0.90538
],
[
-4.294877,
-2.232593,
-6.370571
],
[
0.850388,
1.448791,
2.622771
],
[
-1.804846,
1.410098,
-0.666885
],
[
2.907849,
0.150371,
4.163802
],
[
-1.2... | [] | null | null | null | null | null | null | 8.000913 | 3.018528 | null | CO_1186022617461116626598011 | 11860226174611166265980119603503618345908980774026492945882948141221956587174725027332926534350001972139347998903074126097966976007484133239843687586584111 | 10388700394344820840491036707419476903664222587134927255983590999467371249741382400756119474717370106992269232106685299705464018240692743913744819425817126 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40386,
3.11409,
-0.43116
],
[
0.82654,
7.45843,
0.95016
],
[
4.54312,
3.90941,
3.05721
],
[
5.07888,
5.11366,
0.01651
],
[
0.09448,
-0.46425,
9.50425
],
[
-0.10503,
8.82093,
5.90152
],
[
9.25701,
5.2943,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2762"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8078044023534227920438222 | 8078044023534227920438222376116898534767414990050808992785119990429754803149917666654666329652968641653952871865296198321521598338626052915367502138226765 | 2025-04-16T16:03:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.021834 | [
[
-3.170137,
0.063118,
-1.179388
],
[
2.236906,
1.6707,
2.380118
],
[
2.695731,
0.980739,
-0.650867
],
[
1.3117,
-0.753778,
3.080005
],
[
2.280563,
-0.218019,
-1.924299
],
[
-1.286438,
1.151329,
0.757044
],
[
-3.8575... | [] | null | null | null | null | null | null | 6.060759 | 2.733434 | null | CO_7455513129406255940756311 | 7455513129406255940756311488418697882343923288111904323780649923570342414503808990974924149525375194982947943090892166291006040200972014879850023514383579 | 13269632513291843606356720478610375192223397556188738291152038753721651755626902186523414098668019026012437679319336564467981956029533879801928502422115270 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.10665,
3.39363,
-0.4167
],
[
0.67686,
7.33897,
0.69689
],
[
4.03178,
4.14458,
2.85869
],
[
4.94212,
5.77747,
0.19956
],
[
0.06586,
9.1767,
8.73415
],
[
0.11214,
8.75439,
5.80471
],
[
8.65255,
4.90405,
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_2435"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8076947280886377756456698 | 8076947280886377756456698056840413892117479430699849570617834390516651125463208924380480547078122258054357329844454791057741488538453276739732956954107033 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.063478 | [
[
1.113577,
-1.405833,
0.416179
],
[
0.055882,
-3.005084,
-1.43928
],
[
-3.318195,
5.621107,
0.841769
],
[
-2.45207,
1.320274,
1.578884
],
[
0.381778,
0.196458,
-1.859418
],
[
4.321089,
1.131661,
-3.144262
],
[
3.560... | [] | null | null | null | null | null | null | 6.857137 | 2.874606 | null | CO_7577188739198466549415697 | 7577188739198466549415697508006931808667556688178073815208568307147162474238968045942842001785044240904123244323218918317151539640235615800417579144898360 | 7826285153931702775482865232317470565530475583623015125395265876958583506123293908813201334828296591685364003494690932019099931402314587239060307989296365 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97445,
2.98996,
8.99164
],
[
1.10186,
7.82844,
0.2142
],
[
4.78112,
4.22792,
2.4693
],
[
5.57617,
5.8522,
-0.06434
],
[
0.15412,
-0.21912,
8.78518
],
[
0.28789,
8.92266,
5.37467
],
[
9.02927,
5.03324,
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_2609"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8076013841034138370797201 | 8076013841034138370797201772548263311425835416572932814968143539181664921393845555214453986996014363011577937268745383612535862129800572929636053456844461 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.177856 | [
[
3.908114,
-1.126228,
-0.737837
],
[
2.120857,
-3.36834,
-2.401073
],
[
3.230573,
1.785594,
-4.189074
],
[
0.594508,
2.598528,
0.508784
],
[
-0.225847,
-1.775459,
0.733768
],
[
1.179829,
-5.171847,
-4.08381
],
[
1.7... | [] | null | null | null | null | null | null | 6.694588 | 2.699863 | null | CO_1119976204940296148205335 | 11199762049402961482053351586578720331810660421060903456363067164650220564016698679021762434331293080653043527311008265704506158064019207863307657976696883 | 12125337661224390492698349081283697670667075209735344469484125766705647261769591575093264542051993701535735453082153177618741889785500610176348065659608362 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.62546,
3.29222,
-0.23789
],
[
0.06426,
7.825,
1.20512
],
[
3.69662,
3.79245,
3.06928
],
[
4.2363,
5.23734,
0.36134
],
[
9.57034,
-0.18747,
9.27799
],
[
0.04212,
9.10354,
6.38291
],
[
8.36115,
5.65165,
-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_3482"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8075347519325776081617027 | 8075347519325776081617027163012217611082607886092865566939566622092561367393380891297098634347793371472560145676286746825777109656343603655531759052590959 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.560918 | [
[
-0.559423,
4.654136,
-3.994937
],
[
1.918045,
-0.86331,
-1.845045
],
[
-1.822498,
-4.898388,
6.742467
],
[
3.63603,
1.384988,
1.08712
],
[
-0.955115,
-0.860702,
-0.399316
],
[
-0.078958,
1.53198,
5.268713
],
[
-1.4... | [] | null | null | null | null | null | null | 8.530918 | 2.780861 | null | CO_6560742095213088095549172 | 6560742095213088095549172226751111709896939347282893271269796026089729592112052244842990915889972754149318373481516777717363909670580467356010076570779968 | 4442083213526320205983097381583419329618775222364269196918909524646890031013338215723567573333344631251839029754566366612162339966284586626558225570212800 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49629,
2.83809,
9.32184
],
[
1.53243,
7.60616,
0.31098
],
[
4.8152,
4.22559,
2.53266
],
[
5.66388,
5.64493,
0.06711
],
[
0.75516,
9.14043,
7.96567
],
[
0.30275,
9.06613,
5.13653
],
[
9.37863,
5.16148,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_673"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8072818490443078944087388 | 8072818490443078944087388509515137152421117895102669179323658194259162398417626537526232481877293781498608540850517436700342253196379179534923984787496670 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.083739 | [
[
0.006256,
-0.734986,
-1.312045
],
[
-4.963906,
-1.246224,
1.489771
],
[
-1.392053,
-3.664545,
5.551981
],
[
1.336234,
2.788433,
-4.013741
],
[
-0.607414,
-1.318616,
0.380611
],
[
-0.292005,
0.05322,
1.369475
],
[
-... | [] | null | null | null | null | null | null | 7.887462 | 2.774839 | null | CO_1217569025628395759130170 | 12175690256283957591301709597379197222453486140433558419353239938568544372951594884406157730315966134861732335926194180129152051197485816178383327061646639 | 714373086928431228415344856745115426071676972144664817501218234290611911581894753597734831616360431003616921075519337910498047227506877368692079065768700 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17024,
2.38026,
9.17807
],
[
1.1868,
7.34766,
-0.08343
],
[
4.47242,
3.94925,
2.55918
],
[
5.32511,
4.80564,
-0.06852
],
[
0.2859,
9.09168,
7.88086
],
[
-0.03624,
8.68557,
5.17393
],
[
8.69504,
4.789,
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_7384"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1491628901592267542984286 | 1491628901592267542984286716181977277636033508307074669329140218036758353776267788301034718273744891181550229988864909028967990623145236698487906063705763 | 2025-04-16T20:51:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.065165 | [
[
-2.558271,
1.028514,
4.369003
],
[
1.588553,
-1.540626,
0.021169
],
[
-1.474223,
-3.605945,
-0.331364
],
[
3.282197,
0.181546,
2.668349
],
[
5.003927,
-2.852135,
1.239219
],
[
1.544097,
0.818821,
-3.029198
],
[
0.5... | [] | null | null | null | null | null | null | 6.121403 | 2.969515 | null | CO_4038717487438172546469158 | 4038717487438172546469158678732421826840880005142856271718016173804214587786001287415520748337993029508035535842375112322941866270453616296188966447430315 | 11411384475513277530689559275113875019401126422138636510899013936177739198779439687916202899392518042706003626011720619903490373693959773330286742371170614 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05627,
3.13297,
-0.17866
],
[
0.07323,
7.71059,
1.62349
],
[
3.88899,
4.06026,
2.86672
],
[
4.44669,
5.25605,
0.12466
],
[
9.88639,
0.09136,
-0.1371
],
[
-0.27926,
8.88222,
6.87222
],
[
8.82418,
5.27376,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1083"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1495554882808546662193457 | 1495554882808546662193457290179160741364166427078330135101309865647732400290304572737726284469838108689642955032090318945910594318503401685005676259916833 | 2025-04-16T20:36:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.823195 | [
[
0.869289,
2.738866,
2.232684
],
[
1.411168,
0.110804,
-3.10304
],
[
-1.251454,
-0.712808,
-1.614394
],
[
-1.870971,
0.033044,
2.896667
],
[
2.50618,
-0.415982,
-0.254854
],
[
4.772839,
-0.311617,
0.456362
],
[
1.66... | [] | null | null | null | null | null | null | 10.319262 | 3.331547 | null | CO_1035114442999834948871853 | 10351144429998349488718537961954252518616114257521339193367715806498765165159748073457799829889732362404217438042071603723736252813853079225497316058311966 | 12942877686430485159994054718120590029638058348291795187649595730339503269625444316246552663843848898418537932225888099997596079756420338237105407661748836 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.31205,
3.38932,
-0.36032
],
[
0.87606,
7.52401,
0.97652
],
[
4.38422,
4.09291,
2.873
],
[
5.14912,
5.58241,
0.19052
],
[
0.05847,
-0.38352,
9.26212
],
[
-0.08456,
8.90166,
5.94772
],
[
9.1324,
5.60805,
-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_5470"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1499645339431655996778764 | 1499645339431655996778764546595632780221020529113888231908361443455889927108480249693590689730333385931859432298300979148408898236402880669905471745703857 | 2025-04-16T19:03:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.975392 | [
[
0.352165,
1.793585,
-2.515238
],
[
1.672011,
-3.033619,
0.329916
],
[
1.259215,
0.619009,
1.769571
],
[
-0.384926,
-4.059181,
0.490752
],
[
-2.032357,
2.215071,
-1.120512
],
[
-0.061553,
1.180691,
0.261454
],
[
-6.... | [] | null | null | null | null | null | null | 8.146416 | 3.102902 | null | CO_2783808027838486639690209 | 2783808027838486639690209379908413861288272513895910732333483650746683999788542659578145911407884588296798055221685074894289301653730582301488569109227931 | 6354668943068765979764847676871902105007107709423039136582483925384562600326879010123565924595482262503543623142874412061071902685188219307509869746444796 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73432,
2.90752,
9.07065
],
[
0.53346,
8.04344,
0.21778
],
[
4.13003,
3.99121,
2.47873
],
[
4.88846,
5.60942,
-0.19377
],
[
0.15317,
0.02283,
8.84435
],
[
0.23112,
9.15333,
5.37498
],
[
8.58401,
5.42394,
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_9196"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1500822320179005310252487 | 1500822320179005310252487900311822089083771633962251403501252037082871861882681578953365082200981360805268602971522491285866190516001084231479927180945790 | 2025-04-16T17:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.531791 | [
[
3.402564,
0.338147,
2.943302
],
[
0.412131,
-0.416735,
-1.656952
],
[
0.479636,
1.364517,
-0.19031
],
[
-1.392855,
0.611886,
-1.683492
],
[
-0.944669,
2.391916,
0.265157
],
[
2.164314,
-0.670196,
-0.723958
],
[
-1.... | [] | null | null | null | null | null | null | 8.510772 | 3.005137 | null | CO_4160865056572571920179172 | 4160865056572571920179172612547191056833176842911492247459070454561053711037498423674070558954915062115949986913769040867111568560359827373391535668400663 | 9282634091390687374453859171246374113638589393811384412534699100434634872974506143478510224846338559081251541250345423039943762701869307773743998879782779 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99532,
2.36233,
8.86415
],
[
1.0649,
7.41093,
0.19186
],
[
4.206,
3.958,
2.52982
],
[
5.24393,
5.11166,
-0.02408
],
[
0.4605,
8.95539,
8.00686
],
[
0.1598,
8.43722,
5.22517
],
[
8.98797,
4.75931,
8.55038
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7417"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1500356021756363277079135 | 1500356021756363277079135478283449738751843528532335552699842072431011212140622589435136922242092515933301843053175194254382788441110957170866745652686509 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.141277 | [
[
-3.469188,
-1.876312,
1.488685
],
[
-2.049562,
-0.323671,
1.030035
],
[
2.072493,
-1.919648,
-0.591925
],
[
-1.999443,
4.739096,
1.558493
],
[
2.034903,
0.518416,
-3.654634
],
[
-0.201434,
2.857402,
0.14804
],
[
-0... | [] | null | null | null | null | null | null | 8.090033 | 2.851915 | null | CO_1224564217123579963120091 | 12245642171235799631200918451323252913937609845045845152667604776153945201144836224053531461747975604612345216924953212372659974603050089865501078033314420 | 12280266667163939131851573355117731275666542171079616577895837422875205353782295655902445383742867361408925630200940525627905716210496664815567230024104470 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97035,
2.77907,
9.05146
],
[
1.05336,
7.28314,
0.18924
],
[
4.14937,
3.95045,
2.49486
],
[
5.31204,
5.40451,
-0.24332
],
[
0.34891,
-0.49694,
8.90959
],
[
0.34051,
8.70964,
5.39239
],
[
8.98174,
4.54722,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7446"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1494806539602628656601751 | 1494806539602628656601751824803264888771770657898983937709150633232176921640299807423817032392943443980257177222276286475859093698243616966772471059534198 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.106149 | [
[
0.933928,
3.99266,
-3.844264
],
[
-0.40218,
1.806647,
-2.636966
],
[
0.048966,
-0.448117,
0.660728
],
[
0.080193,
2.952969,
-1.235011
],
[
-0.689247,
-1.89082,
3.305538
],
[
1.421745,
-2.415084,
0.144679
],
[
-4.82... | [] | null | null | null | null | null | null | 6.145336 | 2.73672 | null | CO_1168788082870759009723350 | 11687880828707590097233501651167235958801761661265819587834889811939261706012671145055898970394586462898478922598385689997431807955321989726019341894051431 | 10802703910382707627910672043971591915508145547656593196317384532756053969581490689053147322883125592111470446171429178038208448351037626786035401330481253 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23097,
3.12204,
-0.14285
],
[
0.63896,
7.33267,
1.03907
],
[
3.92118,
3.99984,
2.74365
],
[
4.87466,
5.35552,
0.10455
],
[
-0.16599,
-0.50853,
9.54142
],
[
-0.12061,
8.91918,
6.17112
],
[
8.85024,
5.62112,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6448"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1488838373044621719516085 | 1488838373044621719516085721334559247885752840049675871001993669483733373337224584109970654231310359275785902888103109835162598251475806772173589783101506 | 2025-04-16T18:29:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.395389 | [
[
-0.209603,
3.91301,
0.295069
],
[
-0.612926,
1.841085,
-4.026526
],
[
2.426362,
4.588943,
1.741439
],
[
5.017495,
-0.06434,
-1.942824
],
[
-1.713812,
0.16345,
0.358336
],
[
-0.723536,
-0.690656,
-3.577606
],
[
0.40... | [] | null | null | null | null | null | null | 7.221231 | 2.720476 | null | CO_8576880703092476301461730 | 8576880703092476301461730983354611680757764871147183833871112131765113230880791689627555104167050345959114374678567342025604941112735392318149471304058916 | 4866110715473054597388979206490811981147558499511568916133398056911753664930633869145173475383708062332704345830578305673430577290285677804097499708708940 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1574,
2.68973,
-0.07028
],
[
0.88998,
6.96563,
1.32342
],
[
3.9412,
3.66913,
2.87027
],
[
4.61165,
4.81689,
0.21259
],
[
0.02531,
8.86781,
9.26225
],
[
0.19948,
8.50608,
6.43054
],
[
8.86552,
5.32473,
-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_5868"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1489224685582352455052439 | 1489224685582352455052439035143577188936572455651560032028189799487158946412050109497541880078305336806656583480250591603134107354891737503189756754038813 | 2025-04-16T18:04:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.810347 | [
[
2.12556,
3.034404,
-3.289134
],
[
-1.96963,
1.167697,
-0.617283
],
[
-0.488162,
-0.331237,
1.736333
],
[
2.906732,
0.137852,
-1.650166
],
[
-1.250315,
-4.073389,
-0.025271
],
[
-3.539601,
-0.516214,
-1.546271
],
[
... | [] | null | null | null | null | null | null | 7.545423 | 2.814893 | null | CO_1269773279878431395771693 | 12697732798784313957716938404972842867358725566309280484026816128232433584816568600445880378267100619370592362475224419024588398766515684223077089855311620 | 7258420559293976095099595653143099503714726206819584075484867725650560375919203275769844432809215247248865113053542043790035698798593350382534887505424335 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82119,
2.91103,
0.09772
],
[
0.45893,
7.44942,
1.34263
],
[
4.02673,
3.93358,
2.82628
],
[
4.66368,
5.30886,
0.39338
],
[
0.13752,
-0.4797,
9.49181
],
[
-0.11968,
8.52562,
6.17621
],
[
9.03411,
5.13909,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2243"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1492171765843481490376186 | 1492171765843481490376186032205306177323356276090815437634196562569919462341232426673739365216474106133046099904143071897779772232320368339722455169031789 | 2025-04-16T20:53:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.648039 | [
[
2.110777,
1.073656,
-2.416726
],
[
-4.832043,
-0.585999,
0.328985
],
[
-3.103929,
0.53979,
-4.33456
],
[
2.451584,
-1.245388,
3.96587
],
[
1.569742,
-1.894928,
1.868554
],
[
0.299627,
1.084823,
-0.091094
],
[
-2.87... | [] | null | null | null | null | null | null | 5.477338 | 2.710315 | null | CO_8436447930653496466319747 | 8436447930653496466319747653170152101986449641608472205246406326062542093336635582501811216040783421445889598967802806627688176087700255113010632061822524 | 2172344371243905412423328741126677463088042932803455294965993148057132153634230899168472266976267088705374490767027670963669644936254087643909374595896955 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9607,
2.68586,
9.27962
],
[
0.91618,
7.63071,
0.4826
],
[
4.02792,
3.79879,
2.6822
],
[
4.96393,
5.32297,
-0.0813
],
[
0.05713,
9.21068,
8.20094
],
[
-0.25349,
8.86313,
5.45255
],
[
8.86629,
4.93074,
8.75... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8521"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1492939955654716265755731 | 1492939955654716265755731003916442575314970967085251021084333986542382684873421800323425951551129656031056645096237276553790852361116663977981138693785786 | 2025-04-16T18:35:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.00294 | [
[
0.903582,
-3.355259,
0.918334
],
[
-0.798293,
0.856224,
-1.499478
],
[
-2.758289,
-1.941807,
-4.360091
],
[
3.083781,
-1.152695,
0.622614
],
[
0.733302,
0.423045,
-1.6382
],
[
-2.159586,
4.545483,
-0.991474
],
[
-2... | [] | null | null | null | null | null | null | 7.52771 | 2.822304 | null | CO_4984486250784308045688406 | 4984486250784308045688406701380935605902938283013716007111752279979004973153059977007119689981474834567997583914708300494165579181038977406775669725529478 | 5800228566801462648076987990451699622372596531543817651764790848601839789070168906203277468470485323184720367796194733884720687979624045690642104055482485 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.52075,
3.16761,
9.33056
],
[
1.59071,
7.59593,
0.64058
],
[
4.84982,
4.23245,
2.76156
],
[
5.87128,
5.94312,
0.41588
],
[
0.67833,
-0.49554,
9.18454
],
[
0.45633,
8.41642,
5.80114
],
[
9.55938,
5.16515,
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_6875"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1508188215141044927272083 | 1508188215141044927272083747097527581330071467555548156328245238982481354548327121595508422549388039096716820612679825718442260748878103397180877468827751 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.622459 | [
[
1.997079,
0.079949,
0.117889
],
[
2.149724,
-0.194902,
3.312845
],
[
2.383709,
0.063362,
-0.564543
],
[
3.058869,
2.907817,
-1.291771
],
[
1.026515,
2.969841,
-0.215218
],
[
-0.200421,
1.591506,
0.844533
],
[
-0.54... | [] | null | null | null | null | null | null | 8.056471 | 2.770117 | null | CO_3587936412840913712017319 | 3587936412840913712017319268458168410498248889344904459230909747415984427145755071990673751895562163172162029219734918734647822335203126839778592973057400 | 5043260694421348701330452784201088949596748808893968850377056391887626076655803250019290367007591263953382940164455077490118771180567391870097601815684021 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06744,
3.0386,
9.28598
],
[
0.723,
8.04172,
0.59376
],
[
4.07377,
4.32936,
2.83595
],
[
4.99118,
5.57314,
0.33539
],
[
0.03441,
-0.18807,
9.05978
],
[
0.19167,
8.85917,
5.60479
],
[
8.88718,
5.12278,
9.07... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9722"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1508615336130933654308086 | 1508615336130933654308086937190395299245645961979019496735559181545519976634440799505585639840586673711844145915570621494603947593238156766974142328578647 | 2025-04-16T15:23:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.925673 | [
[
4.098097,
-0.029549,
1.36183
],
[
-3.950828,
1.158078,
-3.32463
],
[
-0.088203,
-3.985494,
-1.772183
],
[
-1.753687,
-2.416487,
-0.054924
],
[
1.57138,
1.445563,
3.063532
],
[
0.58859,
-0.226665,
-1.860808
],
[
-1.... | [] | null | null | null | null | null | null | 6.007171 | 2.757279 | null | CO_1332435171200573474701968 | 13324351712005734747019685708675111241737620450296068936157850236585023916230956460219247274085293074455338400128098599302899505894438160550149683545723003 | 8832746563054090981728715526292049485287161370448797739588956791815576898038939143006518179804927525278251059953336373999103515056221180009522797439411848 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94518,
3.5266,
-0.4232
],
[
0.69847,
7.92833,
0.72371
],
[
4.09285,
4.56628,
2.95137
],
[
4.96462,
5.87432,
0.27395
],
[
-0.10995,
-0.17773,
8.99097
],
[
0.18804,
9.07764,
5.5868
],
[
8.5943,
5.23006,
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_6057"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1507835856704365133665846 | 1507835856704365133665846888773770902644874958047592142946736694581210870924409718184912332470469363177300386002730785739916396470913424978535841770333297 | 2025-04-16T20:41:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.187456 | [
[
-1.564487,
1.673394,
-2.889116
],
[
-3.673325,
0.024391,
-0.887316
],
[
-0.194796,
0.313088,
-0.494541
],
[
1.530809,
0.893323,
4.722449
],
[
0.820642,
-1.431599,
2.82842
],
[
3.804093,
1.937141,
1.876298
],
[
-0.4... | [] | null | null | null | null | null | null | 6.614038 | 2.849938 | null | CO_7566739465455266230419826 | 7566739465455266230419826821302342007739160851928347808811005485376056923817447562379351783138799229725673520143031309830146862501394177522220848936409056 | 11938073019811598112639911965870864400917259495918233186069458407737230410027692492866739449239506049289526681527492922015606402732490215735877262351702258 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95646,
3.17113,
-0.07783
],
[
0.50686,
7.04847,
1.17611
],
[
3.69966,
4.00156,
2.99287
],
[
4.49613,
5.39051,
0.22856
],
[
-0.14201,
9.05024,
9.32206
],
[
9.53954,
8.42732,
6.02533
],
[
8.64348,
5.40048,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2873"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1507993750616994822530746 | 1507993750616994822530746288448966479842947179360447435730136166651245340051619032260952429283728548829969111107288794430786806132926057469844279283597364 | 2025-04-16T17:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.668264 | [
[
-0.391029,
-2.101869,
-1.690005
],
[
-3.059361,
-0.944089,
1.258793
],
[
0.615294,
-1.760005,
0.401025
],
[
0.482844,
0.588903,
0.327015
],
[
-2.399623,
-0.72076,
3.2384
],
[
2.466819,
0.390096,
2.634095
],
[
-2.78... | [] | null | null | null | null | null | null | 5.836618 | 2.631613 | null | CO_2781096324030549175618671 | 2781096324030549175618671871317064962208935006269343504359274321170178335915293720121503367389565960909182929265005875447958737152122616155238009561204615 | 2704361901460074079077442854275792609524262360651445488660618462721870831254467792249901665322484062855387404435266332093135290244193652462745025118252108 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23349,
3.17985,
-0.3237
],
[
0.52978,
7.55794,
1.10112
],
[
4.10036,
4.02012,
2.53151
],
[
5.01682,
5.41948,
0.038
],
[
0.04119,
9.13955,
8.82149
],
[
-0.10322,
8.73415,
6.06637
],
[
9.02868,
5.36653,
-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_322"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1507387238700918818206231 | 1507387238700918818206231925860944716437790390147937927702642610705367668560091550475038826583803416151671630549039577858128223238251188911682004951883888 | 2025-04-16T19:01:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.957878 | [
[
-1.47447,
0.162523,
-1.591039
],
[
-5.094218,
-2.49931,
-1.768922
],
[
-1.794368,
-0.682122,
-1.605695
],
[
-2.091249,
-2.046827,
0.413057
],
[
-1.064023,
1.490396,
0.437247
],
[
0.131868,
-2.163449,
-1.830832
],
[
... | [] | null | null | null | null | null | null | 9.233215 | 2.83107 | null | CO_5612198477540229021513521 | 5612198477540229021513521766179017031315392627691968800936898906912546248553609116844322047586701731371358071330796591498579772352285849059063063597555545 | 4796626520176017880624627929575005068412766824712569562850769097336254725432429325325647438454572566924328932607780277461615533091615448978169052828608890 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06204,
3.25601,
0.19029
],
[
0.65139,
7.53856,
1.03682
],
[
3.64831,
4.30513,
3.23301
],
[
4.73027,
5.55449,
0.48977
],
[
9.52223,
9.12135,
8.53698
],
[
-0.26919,
8.83189,
6.17559
],
[
8.88028,
5.42986,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3432"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1509173286654634794522264 | 1509173286654634794522264504003772233895654543855824792166754480296256331392504531673988231559176706959807711499335810996920581985093155589942370802536659 | 2025-04-16T17:42:15 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.833595 | [
[
-1.668098,
1.181003,
0.897517
],
[
-1.839225,
-1.673301,
-1.551975
],
[
-2.236224,
-0.278789,
1.345565
],
[
0.359775,
-1.790667,
1.778551
],
[
-2.105248,
-0.736137,
-0.168536
],
[
-2.361923,
0.377359,
-1.798459
],
[
... | [] | null | null | null | null | null | null | 11.363471 | 2.920103 | null | CO_2469872219497026414439583 | 2469872219497026414439583368854136429072283826424953714879941417499514226240171048419174812733719176938159269076839920127881100644650413187696123987424661 | 8039462303905428790400517008196220816082723048167712035382544932717860320358728546103936572941674055782969281175774780704839344068628263510668614854526202 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16978,
3.00775,
9.28755
],
[
1.14611,
7.93454,
0.56403
],
[
4.38416,
4.22972,
2.77422
],
[
5.20519,
5.56701,
0.01103
],
[
0.48068,
-0.16518,
8.83832
],
[
-0.09968,
8.95934,
5.54149
],
[
8.95268,
5.34089,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1901"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1511047873890579362740927 | 1511047873890579362740927892729529661636225080385510452322437084260644264242985148072042940231047545565848212208543444224523663276612876058582789843616168 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.324155 | [
[
-2.067148,
-1.548375,
1.115495
],
[
0.211993,
0.2898,
1.187424
],
[
1.06013,
0.585537,
-5.197815
],
[
1.32775,
-0.557628,
2.642435
],
[
1.774041,
0.899288,
-1.263449
],
[
-4.170571,
1.460292,
-0.304266
],
[
3.26339... | [] | null | null | null | null | null | null | 5.701482 | 2.68167 | null | CO_1026159529072120349871508 | 10261595290721203498715081707059042222817603671229788470189782317306602841976432689348044420681043322746100776199359224562613667988066978751593950617499743 | 5081291761027133048889416130382408102088123196084933808845373402143938523630214507273307008566021685166914817300268106524547899555914726221596632358464749 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.62226,
2.89368,
-0.24195
],
[
0.88998,
7.23345,
0.76846
],
[
4.49929,
3.59758,
2.82921
],
[
5.24092,
5.10676,
0.23221
],
[
0.11886,
9.0373,
8.79255
],
[
0.34448,
8.61173,
5.80959
],
[
9.28379,
5.09603,
-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_7863"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1511370877241782991703023 | 1511370877241782991703023034708101160763178077801542531978194552079771348497776081446669986234621723020977797906769229334355240200908631002002707307738673 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.687415 | [
[
4.368632,
3.915733,
-5.3484
],
[
-1.52254,
-0.384208,
-0.195385
],
[
1.206487,
-2.797999,
-0.157433
],
[
-3.141685,
1.435651,
-0.293201
],
[
2.144523,
6.145667,
-2.4809
],
[
0.560607,
-2.023211,
1.796436
],
[
0.676... | [] | null | null | null | null | null | null | 7.938721 | 3.040261 | null | CO_5915802276409820321244432 | 5915802276409820321244432194752767536386227648969792182446157203367243261987496811619139225870562699835686540887271333339333519399252752593769012668536683 | 12209253093678199506384971945142669722962703401100850909716646815908500963575960030370901123645385827995933817921467447144358823967503263527888774092554086 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99705,
2.65403,
9.22855
],
[
1.1636,
7.53502,
0.35573
],
[
4.45047,
4.08652,
2.82009
],
[
5.29191,
5.40405,
0.14149
],
[
0.39062,
9.04085,
8.27901
],
[
0.50302,
8.90725,
5.39488
],
[
8.97668,
4.82237,
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_3301"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1511898361961817992284500 | 1511898361961817992284500544649786825490649780796279650685273311406858003670076600951576651452689742762143600695028165590814379884825875255674345863342544 | 2025-04-16T17:11:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.636591 | [
[
-0.480407,
2.144995,
-1.229676
],
[
1.129641,
0.233323,
3.155416
],
[
-2.188361,
-1.462819,
2.245044
],
[
2.958098,
0.224595,
-2.111755
],
[
-0.449012,
-1.003262,
0.568098
],
[
-1.764065,
1.608077,
1.163333
],
[
-7... | [] | null | null | null | null | null | null | 8.731711 | 2.843287 | null | CO_1139959294481716064943197 | 11399592944817160649431973109094420112989772829649505202336798102038423513386404032394907370402289540494470223756231545677866116682208352384133498488499606 | 4169317913372260060887124764112937491595878682247624512841046944206005530023080925092928946758546284257898013509665885193093764183622453820116657737712741 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72801,
2.29918,
9.2503
],
[
0.54324,
7.20638,
0.96779
],
[
3.95079,
3.98406,
2.69066
],
[
4.97648,
5.14184,
0.1784
],
[
9.44358,
8.66001,
8.52611
],
[
-0.11387,
8.23211,
6.06605
],
[
8.82118,
4.69159,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8855"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1511274262848071783594666 | 1511274262848071783594666783669336321854611334041479263676022495317651895376531217894228553226924062516606338643890788864101999417847931912925919745982531 | 2025-04-16T16:54:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.024706 | [
[
2.293554,
-3.023538,
-0.543747
],
[
1.683157,
-2.46465,
-0.957855
],
[
0.358719,
2.032609,
2.506165
],
[
0.898666,
5.915701,
-0.528544
],
[
1.511741,
-2.690478,
0.420855
],
[
-2.73172,
3.605521,
1.490437
],
[
0.132... | [] | null | null | null | null | null | null | 8.086551 | 2.985381 | null | CO_6253647233049977245031850 | 6253647233049977245031850448778347246231907792785954631704558201751741077429975381273192485726086443393596281135115781318413228065628297130835159254948936 | 9800660252180967734007135549113506496075520572288344040368116757449778840813640295108055171892879727886985391481756988939994874039923459079309433455640559 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11126,
3.27612,
-0.19506
],
[
0.87537,
7.30501,
0.8258
],
[
3.82042,
3.74415,
2.72192
],
[
4.7541,
5.26158,
0.37337
],
[
0.03748,
9.15328,
8.85476
],
[
0.03528,
8.61176,
5.93311
],
[
9.10674,
5.16264,
-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_1170"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1512738717656796298805681 | 1512738717656796298805681586642416899888216665287011042828232034591360032161604008191984255133690647276515354689536399150841585186276617638811836855245879 | 2025-04-16T18:08:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.283027 | [
[
1.471978,
3.04,
0.174008
],
[
2.308921,
1.803439,
0.93622
],
[
1.665324,
1.575858,
1.876792
],
[
-3.044978,
-4.567083,
4.012939
],
[
1.131554,
-0.694531,
4.147564
],
[
1.7102,
-3.13018,
-4.310494
],
[
2.008284,
... | [] | null | null | null | null | null | null | 7.815493 | 3.185335 | null | CO_3331280394040349795872908 | 3331280394040349795872908918699804504649524761756645759531020481209158511422750407237874487705375729805284747241430182687840279960983439622276290329812226 | 3632380274080326607767651097524509978602571189868963478002711504380880527180520204285632823905834653891553413675853376484635940744172606970500226437994094 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90682,
2.84085,
9.09889
],
[
0.81061,
7.26991,
0.2217
],
[
4.3225,
4.01541,
2.35589
],
[
5.3453,
5.66575,
-0.26481
],
[
0.37593,
-0.439,
8.70315
],
[
0.30465,
8.74446,
5.43239
],
[
9.03241,
4.78636,
8.486... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7459"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1512806019766408596944013 | 1512806019766408596944013693453170967851598714959358096091143248183837146682219894527016752952139807720179601295947523053972072704411103231987485781683181 | 2025-04-17T17:56:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.718589 | [
[
0.60726,
2.30477,
1.092549
],
[
-3.840402,
-1.238572,
0.912079
],
[
-2.934906,
-2.762437,
3.424132
],
[
-1.130912,
-3.256717,
-1.603593
],
[
0.521759,
0.895303,
0.997418
],
[
-2.465428,
0.066219,
0.304047
],
[
-0.5... | [] | null | null | null | null | null | null | 8.604598 | 3.14668 | null | CO_1056392846203115314965342 | 10563928462031153149653427686631880163101964059278085947806527656598141615661844620905742809459330746656070808534621335762358781815009689392396493110058827 | 10287991835195316786671073401709769964531673827707229927397911881876405296295767583262196598098312996831175989594371839941503132547641113207130688040508056 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05571,
3.68667,
-0.36313
],
[
0.99246,
7.4016,
0.72215
],
[
4.14991,
4.42102,
2.75617
],
[
4.89334,
5.99116,
0.27194
],
[
0.19449,
-0.46223,
9.34446
],
[
-0.17743,
8.918,
5.89573
],
[
8.62106,
5.21007,
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_5166"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1514832735529687140249444 | 1514832735529687140249444061117757134732170381386684885767516449626135411151518493555790964041229585662352175742853845219356663685764051553054210780068114 | 2025-04-16T15:42:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.948767 | [
[
-1.733151,
-0.515188,
-2.090618
],
[
-1.157585,
0.674146,
1.7525
],
[
4.144391,
-1.713778,
1.703902
],
[
-2.185309,
1.456969,
3.741042
],
[
4.197093,
0.182944,
-2.221338
],
[
-2.844563,
1.013556,
-0.377396
],
[
-1.... | [] | null | null | null | null | null | null | 6.916174 | 2.792265 | null | CO_1032796866246526399694284 | 10327968662465263996942847849753921027037720722088856869951096332310710609446118555016994811850807045783706876616433389352021940596025849389703491346886659 | 1161813583071314601248482100263841385660632129076208357632505395678539702747254369707307880284290032652452383321336410662319030607076631415854486709772006 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22498,
2.89974,
-0.28304
],
[
0.75887,
7.34724,
0.88079
],
[
3.65231,
4.10382,
2.54069
],
[
5.06301,
5.26057,
0.0513
],
[
-0.36052,
-0.44895,
9.56846
],
[
0.52158,
8.91009,
6.03674
],
[
8.53384,
4.80113,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2197"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1514326886611545920971849 | 1514326886611545920971849480542328833836250393526692051836640129460150534680836858444332185427557290081711797965463145028157769205323336358027644859077067 | 2025-04-16T16:24:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.480438 | [
[
1.627853,
3.429401,
1.828662
],
[
2.985799,
-2.629646,
2.692507
],
[
-0.122892,
-0.588975,
-2.031772
],
[
1.281552,
-1.97035,
-0.057609
],
[
1.992931,
-1.171337,
2.121015
],
[
1.674985,
-1.193403,
-0.170362
],
[
2.... | [] | null | null | null | null | null | null | 6.77634 | 2.89443 | null | CO_1218528791113325091384604 | 12185287911133250913846043478935310142723184964045460629067660388725424203081684771361442319579741002563177940154643065238309546091823736951526725878287265 | 8396595287117231231486889342781603841863214051029294251899532822596094944520547395473847850804246137313302344492967100918626436731205774575452125104740584 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.42116,
2.1012,
9.39318
],
[
0.37291,
7.50084,
1.03178
],
[
3.89857,
3.97091,
2.95639
],
[
4.58297,
5.02039,
0.14349
],
[
-0.33097,
9.13099,
8.89846
],
[
-0.14212,
8.46626,
6.13944
],
[
8.72093,
5.1218,
-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_9567"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1501098547392724436764681 | 1501098547392724436764681310978518629455409541418249221022360002893840495608651676471277259962338726545677084996163745576379979960187932480280413864986293 | 2025-04-16T20:31:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.601416 | [
[
-1.635931,
3.231767,
-0.429261
],
[
-0.777088,
0.17716,
-3.130681
],
[
3.810855,
-0.470351,
-2.492237
],
[
1.570712,
0.185536,
3.255713
],
[
0.92757,
-5.541848,
-1.025897
],
[
-1.158716,
0.907572,
1.086801
],
[
0.1... | [] | null | null | null | null | null | null | 7.03759 | 2.782786 | null | CO_1089436440884367344453772 | 10894364408843673444537726301324620688837657753434520148322292656906016581221767946338404203878088689521227977261942274225230936326794880638793522219724653 | 9153928095564054584682037379863938895006143679924547614852666941625503457455264305754323342140265700352592735752840184814870623048114889628725004997043461 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.84084,
3.27195,
-0.17105
],
[
0.37316,
7.51282,
1.02667
],
[
3.65202,
3.98341,
2.95103
],
[
4.51096,
5.52821,
0.23976
],
[
0.10384,
-0.05105,
9.55372
],
[
0.0906,
8.93344,
5.97298
],
[
8.6895,
5.41051,
-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_4627"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1501854782923723467033839 | 1501854782923723467033839459620723977238358477441337271745103951773124443043338278336971207445884645137622988162402784080113946907149033026234880063071402 | 2025-04-16T15:40:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.886418 | [
[
0.17138,
2.511579,
4.261008
],
[
-0.152889,
2.062219,
-3.405691
],
[
1.560627,
1.154571,
1.428621
],
[
-1.577143,
-0.974823,
-2.084892
],
[
0.52802,
2.378342,
3.801921
],
[
1.105649,
-0.952341,
0.160603
],
[
-2.852... | [] | null | null | null | null | null | null | 6.354432 | 2.868154 | null | CO_1354361220599670861646686 | 1354361220599670861646686149311755295904948698792354762900796132710239498374429509097357128300563925141760491873565209667317773223584012121959292743654286 | 12539411539432991094722146945315129952323375208085133503194688223483568851102875166582044984246766639267281316878086912034074376323002753652157488222106796 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76571,
2.97214,
-0.22191
],
[
0.502,
7.12973,
1.31191
],
[
3.91459,
3.81332,
2.93388
],
[
4.67941,
5.35122,
0.48672
],
[
-0.08774,
8.73693,
9.10966
],
[
9.50066,
8.6344,
6.03784
],
[
8.81813,
5.20856,
-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_2270"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1503415049327142811390572 | 1503415049327142811390572674810530747959613183403344812453112807126652961224724328499223927375323379028717660948138768038303042183459401997952091604388111 | 2025-04-16T20:03:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.751058 | [
[
0.011887,
-1.163575,
0.675568
],
[
-0.305581,
-0.961997,
0.104341
],
[
0.953004,
1.342508,
-5.716173
],
[
-4.022579,
-0.889852,
0.295998
],
[
0.666378,
1.53872,
-0.52862
],
[
0.43946,
-0.37676,
-2.580517
],
[
1.548... | [] | null | null | null | null | null | null | 8.642848 | 3.050814 | null | CO_1155084104861507233814781 | 11550841048615072338147813529421102954284091044316865109493419576128225683362433605458375774225759788998651608914437763066517502533723469060656590644739260 | 4082604862858872210054638785199421228044925250981103602296488637792640179678087183835772735269947014528546337875545279256166007830609537091259167649804631 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07591,
3.25977,
9.32291
],
[
1.29713,
8.02987,
0.32046
],
[
4.16083,
4.25699,
2.88526
],
[
5.3573,
5.95577,
0.38646
],
[
0.12828,
-0.24254,
8.62936
],
[
0.4323,
-0.29852,
5.73586
],
[
8.99371,
5.39142,
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_1458"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8111415318801326293730496 | 8111415318801326293730496695253360264523825375758124111764754616021487750572043100059176983269151042886898148926220122684027637588971025245423250100916949 | 2025-04-16T17:13:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.330376 | [
[
1.261785,
3.418149,
-1.464163
],
[
0.757438,
-1.072467,
-0.647488
],
[
-2.373262,
2.537699,
3.497445
],
[
-0.978721,
3.319193,
-0.954384
],
[
2.582703,
1.448696,
0.717731
],
[
3.292409,
-0.759065,
0.391129
],
[
-0.... | [] | null | null | null | null | null | null | 6.883248 | 3.051022 | null | CO_8508296120015289652794298 | 8508296120015289652794298120600150637104792381110774026457294809169484873340772598390536879831857449242653973002779039320155092595274738387423285198835064 | 10780035910819702295593083824298160556772165840331245964884664033190865077114282888274665492572690213268839280128376296222608568474448920351360249527281523 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22487,
3.13512,
-0.11089
],
[
0.93044,
7.19391,
0.73086
],
[
3.99183,
3.89985,
2.77043
],
[
4.9068,
5.32596,
0.36173
],
[
0.07433,
8.9424,
8.74701
],
[
-0.04259,
8.66007,
5.73166
],
[
8.8852,
4.66136,
9.1... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1187"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8111316695219895713068504 | 8111316695219895713068504003844122305409059450783349650680357527554385270106974570910891403257659904993387802937879039496756440298333173315386236221313495 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.623382 | [
[
-5.37576,
-3.955065,
1.982157
],
[
-5.572236,
-0.53326,
-1.584038
],
[
-1.519245,
4.941856,
1.537376
],
[
2.391472,
-2.741938,
6.269463
],
[
-3.063506,
1.146922,
0.119561
],
[
-4.361887,
4.919504,
-0.268839
],
[
0.... | [] | null | null | null | null | null | null | 7.248692 | 3.245863 | null | CO_1156175755382902946780881 | 11561757553829029467808811550383300682535996248938218464142744720896725415779307780414172997379548409719505479696704940991256937186889193119963601144524756 | 5596218625488052127259853524487620348458110828475222292414427062288753263897665071096291490699544082406858039066167364107837823888160445059321788492727206 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.82209,
4.10952,
-0.38195
],
[
1.59411,
7.67406,
0.33746
],
[
4.33815,
4.41252,
2.55159
],
[
5.32499,
6.17529,
0.05204
],
[
0.74078,
-0.19958,
8.79945
],
[
0.48476,
9.09095,
5.4358
],
[
9.01933,
5.49082,
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_9828"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8095681365232147942009743 | 8095681365232147942009743030246323878919436167019747935872724112350132818319434106886199300657585300623046065531433900694336071448019845311662158263524143 | 2025-04-16T18:23:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.579626 | [
[
-4.467511,
-3.501705,
4.35864
],
[
0.442703,
-0.38165,
-3.172912
],
[
-1.15535,
-3.445111,
4.369139
],
[
-1.0564,
2.374852,
-2.017107
],
[
3.337639,
1.007474,
4.308311
],
[
-1.641199,
0.449104,
0.448737
],
[
0.4850... | [] | null | null | null | null | null | null | 7.156699 | 2.944308 | null | CO_1345231343262013553183979 | 1345231343262013553183979406522410261168447137051215238855493205947634251215795469367520867410687575347182643365035373149175026161565544576822828454160801 | 1818077566579919637343559501467856436517657291803716593498692589651467302318708820861709751474673991718369895467982898204103885574825723584949636100001485 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63418,
2.72805,
9.45098
],
[
0.46014,
7.27135,
1.22373
],
[
3.71701,
4.04863,
2.87511
],
[
4.55712,
5.16742,
0.49171
],
[
-0.32394,
8.94362,
9.01681
],
[
-0.21801,
8.52748,
6.05757
],
[
8.83032,
5.32662,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7769"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8095685461078230455656991 | 8095685461078230455656991224118298339622532113785649924612818350419049500644432189379383764038044104763124536065535721245252167267756263021108524847014312 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.494292 | [
[
-1.389731,
1.847867,
-1.051773
],
[
1.858079,
-1.051614,
-0.639222
],
[
0.270978,
-1.413482,
2.318402
],
[
1.932852,
0.274429,
-0.497145
],
[
-1.531614,
-0.592019,
3.620319
],
[
0.461733,
-1.046773,
-2.760181
],
[
... | [] | null | null | null | null | null | null | 7.211083 | 2.90891 | null | CO_4976188873958482107739242 | 4976188873958482107739242155261536840650956871255557848794138460038634859623711897522578551946899023414795272901436532193202674940571982370313273846024247 | 11233392071116716109175912603640811189369514525045336249926008273961812114319822038613785790631165411649977067907666101698036769591956642463765005807612495 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18219,
3.39447,
0.3136
],
[
0.23573,
8.05897,
1.38981
],
[
3.75708,
4.26459,
3.10646
],
[
4.53953,
5.5698,
0.55176
],
[
-0.13429,
0.14972,
9.8523
],
[
-0.11741,
9.11914,
6.65089
],
[
8.89446,
5.69359,
-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_6542"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8104199323681388033676512 | 8104199323681388033676512946267106463647681578497419878384679597322472733415400116378712567867118112247073354435646931718162503634773634384539013343909701 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.961497 | [
[
-0.952277,
4.993345,
-1.64019
],
[
-8.247384,
-5.802723,
2.091909
],
[
-2.566786,
-2.10896,
-3.476601
],
[
-1.751755,
-1.954265,
1.599755
],
[
0.74561,
-0.11153,
-2.59849
],
[
0.509027,
-1.093699,
-3.200201
],
[
1.... | [] | null | null | null | null | null | null | 10.298884 | 3.234149 | null | CO_9871197757254299770798715 | 9871197757254299770798715491892000235606321938807805591898610001739443144965621594504072861101073306659943395843455277353859730094845291034347100263964952 | 3439669741642890911224416795254341317815038875414970166644442819375518166696660274537635145221325814877381651856174576318916830921359656292933215407057239 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.53675,
3.01246,
9.35498
],
[
1.25473,
7.64537,
0.18035
],
[
4.55964,
4.41923,
2.52989
],
[
5.52941,
5.93131,
0.00864
],
[
0.44589,
-0.44042,
8.70429
],
[
0.22062,
8.92915,
5.24086
],
[
9.16141,
5.22317,
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_3855"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8104769047887555867401672 | 8104769047887555867401672106963381043509087483455482141859917364478073568025144236665607847763654048573977652066824495166140024465993492719798280446429004 | 2025-04-16T16:05:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.905215 | [
[
0.103037,
3.620897,
-0.476853
],
[
2.879644,
2.72017,
1.616552
],
[
-1.532934,
-2.525617,
4.408756
],
[
5.17781,
2.485059,
-9.507332
],
[
1.310549,
-1.98411,
-1.943189
],
[
-5.36171,
-1.110652,
0.582959
],
[
-0.489... | [] | null | null | null | null | null | null | 11.107412 | 3.118965 | null | CO_8377130060527345690102468 | 8377130060527345690102468581826504234737022238280647315576510947377941255863626060430934536586179225772058828659954119692619939601206937260359079768459440 | 8517146393832584681761454930035194692484392930669253157085724282907716368326348514298479324511457089447957453375700383234185002063271169388997128064744831 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87716,
2.69052,
-0.22552
],
[
0.48387,
6.88808,
1.11354
],
[
3.81247,
3.58794,
2.8528
],
[
4.42269,
4.72904,
0.36253
],
[
-0.03122,
8.70495,
9.10198
],
[
-0.17597,
8.79105,
6.18405
],
[
8.80485,
4.93929,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5303"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8096896962722345816371029 | 8096896962722345816371029550493154441722677089258721883167946589534549563916477234216943666637531215617125181390027976092468701205056939489025471266444121 | 2025-04-16T20:42:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.576235 | [
[
-2.271491,
-6.39176,
-1.619237
],
[
-1.614982,
1.586777,
-3.357703
],
[
3.700243,
-2.455617,
1.558674
],
[
-0.656947,
0.503506,
1.515672
],
[
0.814292,
-2.40685,
0.29478
],
[
3.089255,
0.888484,
-0.685758
],
[
0.61... | [] | null | null | null | null | null | null | 6.973966 | 2.858285 | null | CO_9293403911525216695341846 | 9293403911525216695341846395745028895508112179122184078712685245552658789445188881931147240930317983602854389943205706200511626933858304487075857123089395 | 9414409419019557435103501263113819263955203236426284450349093898388262710799154532445193128536010516426465274984128745093536868002967864999478403076773765 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94373,
3.21924,
9.40391
],
[
0.99947,
7.87762,
0.78013
],
[
4.17583,
4.34975,
2.72351
],
[
5.00274,
5.7665,
0.03045
],
[
0.37,
-0.14416,
9.09673
],
[
0.15455,
8.87812,
5.70956
],
[
8.67231,
5.34442,
9.248... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8760"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8096477752221023045239606 | 8096477752221023045239606513241637775190972780304117831498390112874390433560278170962729695459333699232112532962116613471715378626130917838027959397531931 | 2025-04-16T18:07:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.175348 | [
[
-1.577312,
2.339559,
7.421571
],
[
-0.822986,
-1.586892,
-0.324936
],
[
-1.795793,
-2.359999,
-0.18075
],
[
1.224889,
-0.44986,
1.553904
],
[
0.169314,
-1.352583,
-0.158492
],
[
2.749753,
-0.353078,
-0.113292
],
[
... | [] | null | null | null | null | null | null | 11.230386 | 2.980511 | null | CO_2136841244263086978856762 | 2136841244263086978856762937665478494057358088717476767162042680288781226184560915459609654154461867479968773087834799906226688445419375205244865840178851 | 3702128588704880811695674180262892994538082680870670898198387784574821556824271751203291944074339336273850802587303369242081949909803796558176361233668196 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.65022,
2.54906,
9.12159
],
[
0.52599,
7.57973,
0.63835
],
[
4.04357,
4.16546,
2.73088
],
[
4.90936,
5.55428,
0.18329
],
[
0.02472,
-0.45629,
9.01759
],
[
-0.1414,
8.96218,
5.65049
],
[
8.88374,
5.23119,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7002"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8098680970757004286102811 | 8098680970757004286102811521959730744468693690473771272192283662435470685815307488719452219514282941963730462537300834686425692288824112962972253583019368 | 2025-04-16T15:44:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.534219 | [
[
1.594272,
-1.319003,
2.509698
],
[
3.04296,
0.307333,
0.933057
],
[
-0.392628,
1.641645,
-1.457099
],
[
3.572743,
1.354983,
-2.839382
],
[
1.915658,
1.490534,
1.307023
],
[
1.310668,
2.33075,
0.389223
],
[
-1.24795... | [] | null | null | null | null | null | null | 6.561739 | 2.942161 | null | CO_6998624660307357720613658 | 6998624660307357720613658146875160580018772285189126702593846817782325739758829377568626034756620271647009929912384655604982273644217096162520352035365735 | 7534974921112706282477569075659603047449907664837342504005044435817489276437929265317148114476311878983972325481462645143415692864892804805285029177826131 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63858,
2.78505,
9.38449
],
[
0.82331,
7.54814,
0.73658
],
[
4.16995,
3.90956,
2.73649
],
[
4.921,
5.59538,
0.27615
],
[
-0.08002,
-0.46564,
9.32482
],
[
0.17271,
8.7453,
5.94897
],
[
9.12063,
5.49399,
-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_3363"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8098614334784867871178156 | 8098614334784867871178156575202203326590992243902601324584390246903707296236637408141133907073336887208060591168326911085568645902431815659683297731300935 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.271022 | [
[
0.982027,
-1.172712,
-1.935989
],
[
-1.985222,
1.111353,
1.012126
],
[
2.873106,
-0.745839,
0.778225
],
[
1.973611,
-2.163542,
-0.86591
],
[
1.132264,
-4.822892,
-2.068099
],
[
0.614267,
-0.504504,
0.038536
],
[
0.... | [] | null | null | null | null | null | null | 6.877611 | 2.885034 | null | CO_1152602693933809332148887 | 11526026939338093321488875842463231058143820143851603181477236609890918697363360190366816962556161886141717372949640195653567694463166422231190658572878320 | 12824049712271882042032675359680970772465335495722866994429942996608770182656851487392079365469329413661196314480951202058316431581140366559238100709535661 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96191,
2.41501,
9.28862
],
[
0.61294,
7.41479,
0.50089
],
[
4.26413,
3.74741,
2.57099
],
[
5.23478,
5.25291,
-0.01716
],
[
0.07127,
9.26252,
8.46081
],
[
9.58882,
8.73373,
5.17073
],
[
8.75778,
4.63534,
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_8498"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8101132459182104620906264 | 8101132459182104620906264110387875652775442137263056579266462909362783442208665852858507998611397653565664192320943521812238483401253395946548970882136875 | 2025-04-16T19:57:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.529592 | [
[
-1.746743,
-0.774103,
-2.076
],
[
-2.03396,
0.621311,
-0.465043
],
[
3.206666,
-0.245788,
0.47939
],
[
0.772191,
2.56335,
1.781729
],
[
-0.670381,
-1.759197,
1.02423
],
[
-0.15802,
1.67099,
-2.874025
],
[
3.206842,... | [] | null | null | null | null | null | null | 8.633881 | 2.905476 | null | CO_2039076790399896583236469 | 2039076790399896583236469510880547965165004529628805140060807283000090184187148327926802249432446211895335651889334039955694965391565351902730411201661710 | 7304290682749801719931486441791929549922788059722707409651495567640189864051297644837896858481280849093459225959968681026834437019602918923672253357456292 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85371,
3.35366,
-0.20098
],
[
0.25114,
7.58083,
1.00306
],
[
3.72257,
4.04122,
2.94163
],
[
4.52751,
5.46776,
0.25359
],
[
9.51113,
-0.23495,
9.06933
],
[
-0.00597,
8.96413,
6.05668
],
[
8.68568,
5.74528,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4060"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8101035606542480578876150 | 8101035606542480578876150117184252231180662508019968711432159843347378006892520905588402534777608470073436853543202274118896909210202026222133246311103349 | 2025-04-16T16:08:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.28785 | [
[
2.991654,
-0.884077,
-0.945862
],
[
1.104107,
3.968309,
1.585219
],
[
-2.429813,
0.317363,
-1.087835
],
[
0.266551,
0.49952,
-1.463079
],
[
-0.85577,
1.490067,
-0.229443
],
[
1.946001,
1.078748,
-3.934826
],
[
1.15... | [] | null | null | null | null | null | null | 7.304084 | 2.932161 | null | CO_2443138769748379717166956 | 2443138769748379717166956809378395746442150598316833427595560519802650384334732383942754069417933439517857395293223393836062297414547805420141302540801051 | 2523960720112655509791118966202299503230135781989556758048316552167289793470165770111115014047025161982293757453027537280093388412264407108501971052746717 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08929,
2.9715,
-0.21957
],
[
0.81279,
7.04275,
0.72736
],
[
4.00869,
3.68614,
2.94543
],
[
4.86247,
5.11377,
0.39472
],
[
-0.19494,
9.04196,
8.92878
],
[
0.02139,
8.5405,
6.15798
],
[
8.45757,
4.54977,
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_7810"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8091078060670713898753167 | 8091078060670713898753167057860158358841086354312361966354185615409487947102617406386894415994246167076428226513717196554305472002129334352950885719899784 | 2025-04-16T20:08:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.706597 | [
[
0.413435,
1.702673,
-0.224888
],
[
1.158647,
-1.313289,
0.869794
],
[
1.525761,
0.637784,
-2.274003
],
[
1.721495,
0.454538,
-0.272374
],
[
-1.809789,
-1.509204,
-0.494389
],
[
-0.619444,
0.315774,
-0.967764
],
[
-... | [] | null | null | null | null | null | null | 8.162741 | 2.722359 | null | CO_1294253577939927278656196 | 1294253577939927278656196786344168701611079549656857941555279582866731144811480053705649837577284660308035659584256235623574416935031211673239856836973686 | 3695989078464185178897748060861777932234149711256560645114289894118143388225231268304673209957781713703341339347368259377575094063277251191815561631484498 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.55609,
3.46981,
0.14712
],
[
9.80216,
7.66732,
0.7688
],
[
3.46935,
4.03194,
2.96907
],
[
4.24489,
5.68885,
0.28981
],
[
9.60698,
-0.20801,
9.37724
],
[
-0.13402,
8.81045,
6.41028
],
[
8.46808,
5.41564,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_476"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8091873127283692498138290 | 809187312728369249813829041425785541342268916139975811793347036765928605772897913530369696776561779957822509798344570403000579190304132301130581249303446 | 2025-04-16T18:45:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.857924 | [
[
1.800162,
0.088401,
4.521869
],
[
-1.144163,
-2.648788,
-4.566373
],
[
-1.081392,
-0.02256,
0.102112
],
[
0.617915,
4.035475,
-0.446384
],
[
-1.354887,
-1.188551,
-3.233333
],
[
0.397855,
-3.370519,
-0.723139
],
[
... | [] | null | null | null | null | null | null | 8.032547 | 3.013451 | null | CO_2019785460131440097275707 | 2019785460131440097275707116207866712564707572726182482499047137871366217570479444670508624814517275173240863899615668395836391454702719776964708169178681 | 1685114202642266802081397114344537838269400191608194842684841338392305196217590129970627300730873527992156793232285996180470380005159840718915727758876145 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74582,
3.00455,
9.07969
],
[
0.90229,
8.0277,
0.38023
],
[
4.4024,
4.42107,
2.59519
],
[
5.23408,
5.66786,
-0.2616
],
[
0.40607,
-0.03597,
8.90517
],
[
0.18548,
9.24646,
5.45771
],
[
8.68335,
5.20878,
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_8052"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8091989172597544647910043 | 8091989172597544647910043251951804320586449724067621117143573688554684642753796158314732792755801612459172980680897587058363739652963548181762926631278717 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.458651 | [
[
-4.623213,
-1.384378,
-1.707723
],
[
-0.025923,
-1.524155,
-4.149919
],
[
1.342761,
3.203708,
1.725663
],
[
2.057164,
-2.421005,
0.243167
],
[
0.103956,
1.262356,
0.989625
],
[
-0.832266,
-1.983619,
1.663666
],
[
-... | [] | null | null | null | null | null | null | 6.481621 | 3.043198 | null | CO_3176119737989285485681493 | 3176119737989285485681493340916701617274780838932986742249237555344043898776913654555367857614449794414943790659320962816950891937484378589504830968639935 | 8778499442661524349171107008063105778466571718931330245769306747627823780719345627438566227213816939136240093279571378582695181494180393465288777447029513 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30543,
3.16886,
9.14853
],
[
1.29023,
7.7819,
-0.21045
],
[
4.27357,
4.2347,
2.37844
],
[
5.25531,
6.06479,
-0.05536
],
[
-0.01262,
-0.22972,
8.50814
],
[
0.37345,
9.18114,
5.04482
],
[
9.15278,
5.13392,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1987"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8092251850409371030921232 | 8092251850409371030921232369444138197645787795272753125043435057569799365159551919522491280674333663829911577788790047449419274299387824288422955657709635 | 2025-04-17T18:37:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.594689 | [
[
-2.168703,
4.478162,
-3.698794
],
[
2.116408,
0.112131,
1.809326
],
[
0.211449,
3.133326,
-0.195558
],
[
-1.452829,
2.589723,
-0.604212
],
[
3.350453,
2.889961,
-1.491488
],
[
1.50434,
0.222236,
-1.749813
],
[
1.46... | [] | null | null | null | null | null | null | 7.078439 | 3.006107 | null | CO_5110092901615609054503874 | 5110092901615609054503874683235311827953790403321599676769209921471936470807658118747546894282067237851545577289202496945059225843632536330245188765687121 | 1140035458646216280029496657643118545929879589796250766105774399672828612494795500422355163906243219099401092520740656222303161407899828636569809044079486 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.78427,
2.57443,
9.46406
],
[
0.82825,
7.63976,
0.13686
],
[
4.2107,
3.94591,
2.68432
],
[
5.03149,
5.22181,
-0.11676
],
[
-0.25465,
9.21692,
8.20925
],
[
-0.20941,
8.61937,
5.4491
],
[
8.51148,
4.97414,
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_6715"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8099251523660504719280501 | 8099251523660504719280501208807770218748091443521823220755254600993230927419779504524028707223521097749067193741484531439363916988664486946979605349439606 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.01633 | [
[
-1.156618,
-1.538725,
-0.312943
],
[
-0.800503,
0.329557,
-2.546518
],
[
-2.754356,
-0.441003,
-3.849018
],
[
-0.299438,
-0.910126,
-1.60289
],
[
2.058262,
-2.244749,
-4.519987
],
[
-0.919291,
0.839872,
3.126793
],
[
... | [] | null | null | null | null | null | null | 5.886845 | 2.745462 | null | CO_1795465394344260322757444 | 1795465394344260322757444361138774582324310550095322218633465395434817777099539036898944869077383819567459237285624865000678618083787007506092486783261246 | 1135821891586827546402466459575898098548107027352223759470735445141082029454514354119218995588945831008376972404269646865403207198552848733610593681056571 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.56151,
2.85126,
8.93379
],
[
1.49825,
7.56291,
0.24099
],
[
4.96674,
4.14818,
2.56794
],
[
5.88749,
5.56463,
0.04214
],
[
0.25793,
9.26724,
8.17034
],
[
0.7081,
8.76591,
5.18001
],
[
9.4857,
5.04492,
8.34... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_748"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8097644019409206480607436 | 8097644019409206480607436350860247886119524765337716524511509342830374638528872622360123139107918478741404858551480220279558705770466614802110523985177318 | 2025-04-16T16:57:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.987287 | [
[
-1.594368,
1.24093,
-3.656563
],
[
-4.154299,
-2.042151,
1.871426
],
[
0.686397,
-0.933391,
-0.933694
],
[
1.602665,
-1.49369,
0.453512
],
[
-1.419317,
2.78083,
1.156388
],
[
1.741031,
-2.795638,
-0.544433
],
[
-1.... | [] | null | null | null | null | null | null | 7.236321 | 2.90331 | null | CO_4816707488436904987542635 | 4816707488436904987542635086695478541546137671105895777160867177826753593274565836450678468170001469239854942087297348197517031864620045632511662653373901 | 11556530383610565819770824570910848574902941754606980807501931102213286168396539203552961449567025238631763925824434798853899968451243226293913022889422107 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.25334,
3.05725,
9.40705
],
[
0.98005,
8.0596,
0.61824
],
[
4.19009,
4.23826,
2.79313
],
[
5.32791,
5.83473,
0.37871
],
[
0.18962,
-0.16338,
9.1294
],
[
0.1684,
9.17747,
5.73616
],
[
8.94367,
5.19894,
9.03... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9735"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8103291800194729946068886 | 8103291800194729946068886435327382045618367245473338292016250616089318005101998422775962919527551595366059957006704871124812668690751910341158123942428200 | 2025-04-16T18:26:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.122535 | [
[
-0.984534,
2.491211,
-0.025613
],
[
2.079891,
-0.370443,
0.191398
],
[
0.777543,
-3.683874,
2.479042
],
[
-2.223063,
-0.495648,
1.492436
],
[
-1.945249,
-0.060666,
-0.123509
],
[
2.244048,
-0.073428,
2.410561
],
[
... | [] | null | null | null | null | null | null | 6.602538 | 2.544661 | null | CO_1135667846195635203027265 | 11356678461956352030272653953076510770736803822822122990268890653594825222424427406494908351754438346384444239289997099995632832384859474711350997972662935 | 11745533483411794219367283937851148097752417960895729088016139855039936715859206329845565688844898502023261362544118227631723129967638352998976230188421762 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23241,
3.12789,
-0.3826
],
[
0.38096,
7.58098,
1.13564
],
[
4.10887,
3.99983,
2.56972
],
[
5.04694,
5.47763,
0.01075
],
[
0.00287,
9.17433,
8.90115
],
[
-0.09403,
8.74213,
6.06844
],
[
9.02574,
5.4216,
-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_327"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8106545093037163121892936 | 8106545093037163121892936806798634665977502826921211776577305845931388521795872766542993387828931165350122765972983806405663360351307345047329089654248955 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.56611 | [
[
-2.549707,
-2.444668,
1.060983
],
[
-2.118123,
4.986767,
-0.797051
],
[
-0.929926,
-4.197351,
1.983055
],
[
1.331562,
2.257941,
3.320853
],
[
0.630505,
-0.735933,
0.128457
],
[
3.117943,
2.828885,
2.095677
],
[
1.3... | [] | null | null | null | null | null | null | 7.744007 | 3.149688 | null | CO_1074176630291901123374688 | 10741766302919011233746880022943245737349422033577484319506276931501473961319525574611443653817889137571743000391776699383108339796323574346237848810529754 | 3345683872150185935198075833762367209468152412783966382329947963346248439277832356807055725942330168917117707649851641582405497451231012305421996651757117 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03145,
2.51436,
9.23599
],
[
1.15766,
7.26822,
0.55619
],
[
4.49239,
3.91256,
2.71567
],
[
5.02133,
5.16927,
-0.01462
],
[
0.2277,
9.11834,
8.37631
],
[
0.06146,
8.48264,
5.46684
],
[
8.96733,
4.62072,
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_7338"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8106945082704097323634966 | 8106945082704097323634966155477958821692426616380260928277381720573754296922753538317519576673005254515132513609053958386711434797598440342832829597881586 | 2025-04-16T19:04:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.513122 | [
[
-0.170141,
1.75218,
0.27346
],
[
0.45824,
-2.601791,
-0.639499
],
[
-4.031517,
1.846135,
-3.875175
],
[
1.85893,
1.587773,
1.182882
],
[
-0.517935,
1.87227,
-1.117687
],
[
-2.634075,
2.450465,
-0.239779
],
[
-0.685... | [] | null | null | null | null | null | null | 5.888831 | 2.847413 | null | CO_3380085410949484685514850 | 338008541094948468551485001758110786997612863892814197409707170933660006659297840766814057044233316871949818850995648886980273699272234876402677746911316 | 11373129511062515909902530342783217375918618215376726336455456742259293809992717423222678672016586251541088885791813224072061793729378154134107617399555200 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59616,
3.68072,
-0.32075
],
[
0.92003,
7.72058,
0.79336
],
[
4.29326,
4.32181,
2.69219
],
[
5.21879,
5.72136,
0.03907
],
[
0.09554,
-0.36341,
9.19147
],
[
-0.2946,
9.10931,
5.76072
],
[
8.73276,
5.50798,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9145"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8110585038397091164819967 | 8110585038397091164819967431250166481280986597622686150016322646052239207557815021636645898274516011926228176509546521096264966218834529818230580820486496 | 2025-04-16T18:28:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.906212 | [
[
-0.402522,
0.2359,
-1.457797
],
[
2.193742,
2.656145,
2.114854
],
[
-0.104206,
5.910196,
-0.171651
],
[
0.732485,
-4.139288,
-3.878753
],
[
-3.82622,
2.429089,
-2.262619
],
[
-1.344853,
-1.936774,
-1.125278
],
[
0.... | [] | null | null | null | null | null | null | 6.145426 | 2.985394 | null | CO_1173954979678994080118970 | 11739549796789940801189708368326461892028700834429120249299202733978464858643462049215464953170708607178052797521890604695107929959250324048555719330744344 | 8448509936203353943782648088870099210124568941127726413274117159458729511553162731351532441875125730439773045834903816908344846423454376506208952548021876 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.95007,
2.78763,
9.38503
],
[
0.78859,
7.28038,
0.61225
],
[
4.10596,
3.98624,
2.81538
],
[
5.08727,
5.5883,
0.26388
],
[
-0.05289,
9.21189,
8.96738
],
[
0.25246,
9.0861,
5.89934
],
[
8.76348,
5.00877,
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_2163"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8109320473727722866723711 | 8109320473727722866723711967985685880854459724513206508439407821789746410684654203944797866736083525552215303754879517668352914232901513910406629883075004 | 2025-04-16T17:26:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -452.774939 | [
[
-1.229697,
2.116143,
-3.056047
],
[
-1.492126,
-3.27137,
-2.895964
],
[
-0.775599,
-1.22518,
-4.383735
],
[
0.369243,
4.607798,
0.031082
],
[
3.137535,
-0.922603,
-2.42173
],
[
-4.378064,
0.92139,
0.449316
],
[
4.6... | [] | null | null | null | null | null | null | 9.244406 | 3.518826 | null | CO_9790650402446372715614315 | 9790650402446372715614315958611610246600954712933082618634404857031434480068407411362912716787155245200436171890015169721655936283747043988957886875780356 | 1212084984330354294997521878808141224143737098045091348325021709054989625330702896432321696633867190718894456305410467847305877838206640931785759412349910 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.87405,
3.12296,
-0.21482
],
[
0.10296,
7.52573,
1.38229
],
[
3.96417,
3.99552,
2.8428
],
[
4.39766,
5.13271,
-0.00808
],
[
9.36482,
-0.58059,
9.39447
],
[
0.09324,
9.29325,
6.32487
],
[
8.43276,
5.37829,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3527"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8115663690608041090375611 | 8115663690608041090375611053938313875408633349890315333689915285976311453090644484117967682647408618541786310496435682711018775257635941053787840996653021 | 2025-04-16T18:30:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.435959 | [
[
1.575528,
-1.341168,
-1.111556
],
[
0.166804,
-1.242683,
2.922249
],
[
0.156298,
0.78705,
-0.09129
],
[
-3.654989,
1.356947,
0.043446
],
[
0.931601,
-1.922497,
-1.192914
],
[
1.426153,
2.538785,
2.357795
],
[
-0.18... | [] | null | null | null | null | null | null | 6.648627 | 2.715172 | null | CO_7577155465424733881935979 | 7577155465424733881935979584217059998272348677443476599185787218118191334086824962863210904255528367220243650830426732471464703738172447470438334909467288 | 2570356217759581328569994995145748430571885796927890819240861894427849201422381121564575199988972928170275852719008123432640193296010953641578662880536563 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13391,
2.79826,
8.89149
],
[
1.42284,
7.6875,
-0.08247
],
[
4.61218,
4.27192,
2.54946
],
[
5.68582,
5.52367,
-0.08641
],
[
0.58474,
-0.03149,
8.65238
],
[
0.41257,
8.98714,
5.10153
],
[
9.27823,
4.86886,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_156"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8116012108062542131800387 | 8116012108062542131800387988465735116836140509407857398711139201554300463339053023421122488527947210325035360824178405165543368440882041791253744359199986 | 2025-04-16T17:25:18 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.017041 | [
[
-0.72048,
0.073269,
-2.066218
],
[
-4.563921,
-3.283879,
2.189157
],
[
1.227632,
2.231715,
0.970377
],
[
-1.409024,
-2.836437,
-0.263602
],
[
-0.733483,
2.104654,
0.277193
],
[
-0.491823,
-1.582064,
-1.14631
],
[
-... | [] | null | null | null | null | null | null | 6.472929 | 2.884171 | null | CO_6368267353886554104165835 | 6368267353886554104165835541403146044210383187742868445545993521665669520740585003962530503211114306177405466480518703173343369575237121228597629298974840 | 4993843422955750522482055473388285165576275635013085891067822335794399819338522957283531699229160368940198182423951433390686363668871225361345027671227479 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1697,
3.37541,
-0.33713
],
[
0.88373,
7.5402,
0.82696
],
[
4.20175,
4.06816,
2.80379
],
[
5.01333,
5.74811,
0.33379
],
[
-0.24653,
9.19745,
8.69206
],
[
0.10043,
8.76176,
5.85985
],
[
9.16023,
5.4615,
-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_3375"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |