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_1836952622316803459439436 | 1836952622316803459439436350000159280665759118845031091550205641911901869913096376813891210690783946233154650864161200569371662396472534023529655817384641 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.771995 | [
[
1.378808,
0.985246,
-3.645891
],
[
-1.670747,
-2.852574,
-0.288815
],
[
1.62024,
0.237063,
4.172391
],
[
-6.129822,
1.565416,
-1.759603
],
[
-1.254087,
2.912767,
2.644081
],
[
1.920983,
1.736058,
-1.729363
],
[
0.7... | [] | null | null | null | null | null | null | 7.672413 | 2.985859 | null | CO_1526062748863880655757962 | 1526062748863880655757962028332406885413896519101878180143470692324068429647348411820814317875740216015810497301742770437310757908791929156149504103572615 | 2893964105170125819132476957485626817790991499575335632283972715435228590190196864081023902845771205932555691644302842813150544937676797414584275597506083 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08818,
3.57522,
-0.3653
],
[
0.33584,
7.58559,
0.82419
],
[
3.75299,
4.2739,
2.65787
],
[
4.92671,
5.5574,
0.1884
],
[
-0.23626,
9.20675,
8.81933
],
[
0.19543,
8.72705,
6.02455
],
[
8.5939,
5.08383,
8.976... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6646"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1835421413832170112677807 | 1835421413832170112677807151408642241451904485233051618213632917698082727940961190611037524606433260861566581669608387378920372286971605505768787819558472 | 2025-04-16T16:25:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.828473 | [
[
0.650578,
2.89961,
4.205574
],
[
-0.769464,
4.133504,
-2.880667
],
[
2.819296,
0.707591,
1.722603
],
[
-1.057837,
0.531189,
-1.230173
],
[
0.356156,
0.83961,
4.959617
],
[
0.299732,
-1.697866,
2.494666
],
[
-4.0436... | [] | null | null | null | null | null | null | 6.35766 | 2.845519 | null | CO_9806198518656398238229903 | 9806198518656398238229903328826376481171213960666047351458794940633545213439013993853289407322929235871167439456702462072917401409559396371227938684693603 | 3847204897307324539821716772725854948083221336968691011232069548304901877720771819627094798765761699712919983226566391091556241589007017486670482707124316 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75092,
2.96746,
-0.21477
],
[
0.51648,
7.11858,
1.34764
],
[
3.89879,
3.80979,
2.88453
],
[
4.70269,
5.32617,
0.46972
],
[
-0.07095,
8.81243,
9.08609
],
[
9.50882,
8.60616,
5.97126
],
[
8.82895,
5.18376,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2268"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1844834834472777803849724 | 1844834834472777803849724710179877431376959490533736144378814555987988436160159976469652276812122467247365529206484503009924206180415632914709130768883209 | 2025-04-16T21:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.596623 | [
[
-2.115713,
-0.874829,
2.3163
],
[
-0.896152,
-1.530901,
0.578226
],
[
-3.015884,
2.319243,
-1.374243
],
[
-3.296934,
0.448351,
0.522013
],
[
-1.472358,
1.505635,
-4.394376
],
[
2.27076,
1.574257,
-2.417475
],
[
3.5... | [] | null | null | null | null | null | null | 8.553376 | 2.590026 | null | CO_5122293185213319228971761 | 5122293185213319228971761689495600294824153896391588431573926396624911550549753690912157020602545096349093548012283685916730732272280918034515205633699839 | 12032878514042060099876820046965300978889551519169696884086239244442335733703247875152764742120242274186096491158965517159121151354591063746739765118121798 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13992,
3.1874,
9.16118
],
[
1.25805,
7.90828,
0.41964
],
[
4.56228,
4.52045,
2.66354
],
[
5.47896,
6.02825,
0.21808
],
[
0.73911,
-0.20935,
8.90206
],
[
0.31726,
9.10142,
5.29133
],
[
8.9688,
5.25551,
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_6193"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1847826700658080238128504 | 1847826700658080238128504336961306396580680711984795750799057651028739732729973390740625137337999844479020073995740719473369706457488989921690251908633962 | 2025-04-16T18:21:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.24223 | [
[
0.138789,
0.437776,
1.461871
],
[
-0.85301,
-4.97646,
0.821174
],
[
3.049984,
2.95443,
0.55131
],
[
0.130642,
1.862134,
4.244086
],
[
-0.713618,
2.939635,
-0.882718
],
[
-2.470392,
-1.180993,
2.886689
],
[
0.853895... | [] | null | null | null | null | null | null | 6.682834 | 2.833499 | null | CO_1602307366059022293378160 | 1602307366059022293378160635144271079346392327920999351995505836493883346544523926722582441366694654650965658728420443192381408298902309870848534361177467 | 9087458632625827998553872723795539966135113824858918935793252907176443582265140041939783820075532944765572493044300448011608333522486118976292207955606687 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.50392,
2.67201,
9.40486
],
[
0.5464,
7.7525,
0.77567
],
[
3.75885,
3.97939,
2.54077
],
[
4.46415,
5.26009,
-0.12414
],
[
9.53565,
9.14545,
8.52026
],
[
0.00261,
8.79017,
5.96013
],
[
8.30116,
5.02053,
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_6009"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1850633451696461799664596 | 1850633451696461799664596446617275524650203472237574910831146881903885143088485829038794041344671445068775184407214851009467462547979253255938596499016451 | 2025-04-16T18:09:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.921939 | [
[
2.09791,
0.811612,
0.219774
],
[
-1.135114,
1.524066,
0.335393
],
[
2.558306,
-1.967417,
2.058234
],
[
-1.888718,
4.683792,
-2.182683
],
[
0.743368,
0.537496,
2.642742
],
[
2.676493,
-2.375824,
-4.047511
],
[
2.205... | [] | null | null | null | null | null | null | 9.267646 | 3.084919 | null | CO_7698712285992200290751115 | 7698712285992200290751115175122706005954718761675755474543722671022812959552004171581460060213250179925316730039812443476135307605051260855103823134237420 | 3335710405553886644783343151240108254248289966809934045969896791475619554290190851638020418681807644199280939241155469150998294034929648654656685055257932 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1993,
2.86443,
-0.31577
],
[
0.5823,
7.66356,
1.20763
],
[
4.05966,
4.0592,
2.77718
],
[
5.12534,
5.08175,
0.38059
],
[
-0.23153,
9.18525,
9.00423
],
[
0.28337,
8.69695,
6.29434
],
[
9.00831,
5.09363,
-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_2791"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1851951158260378241222143 | 1851951158260378241222143574081268101989765427705271100700167485359529331440808944711504914292369000513627962103085389012687977956317280231823572801760846 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.70966 | [
[
2.98721,
-5.466985,
-2.055495
],
[
0.201623,
0.319912,
-1.277001
],
[
0.340962,
3.749804,
2.866738
],
[
-0.569343,
2.209153,
-2.35378
],
[
-2.652924,
-0.107905,
0.878006
],
[
-3.01018,
-1.401324,
-1.742488
],
[
1.4... | [] | null | null | null | null | null | null | 8.225434 | 3.191662 | null | CO_3984644263313716606511382 | 3984644263313716606511382741339706402832657302637610095959707674840561006378457570406290895966106760666378725446414806386831732015276955966972076091457893 | 10063629822842708643957848950855713216291446384075737783167413611163158115818268619245290105414496102941125232800389300902112514456075844232141048100226502 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30393,
2.97502,
0.07312
],
[
0.89108,
7.18858,
1.2391
],
[
4.15267,
3.63916,
2.80479
],
[
5.16907,
5.1293,
0.42683
],
[
0.1272,
8.97161,
9.11067
],
[
0.12103,
8.70633,
6.35455
],
[
9.04008,
5.08508,
0.006... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8336"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1843529207000450153423099 | 1843529207000450153423099776799035598773629702384029109937601373486610195088335177056840375918770628654785958213395653408362452048817318027842069250875397 | 2025-04-16T18:56:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.596661 | [
[
0.23451,
-0.604698,
0.564619
],
[
-1.80766,
-0.455013,
-0.35698
],
[
4.219161,
-2.196836,
-0.841997
],
[
-0.673769,
-0.613013,
2.943693
],
[
1.690621,
-0.577839,
-2.732617
],
[
1.388982,
1.556686,
-2.171168
],
[
1.... | [] | null | null | null | null | null | null | 6.030557 | 2.713568 | null | CO_9040998752061242486089332 | 9040998752061242486089332735208167896839278698011525530922095113444260103251405072715788686531886344940593433526431623290847245401373099386023776684061474 | 13399103459152037232043948058390273033531694848389097553844990579359894244811613832124708388535909242748437227817743916257887029833913430851102357560095800 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06345,
2.94788,
-0.29971
],
[
0.70023,
7.16797,
1.02607
],
[
3.83759,
3.89513,
2.88919
],
[
4.86749,
5.23459,
0.15238
],
[
-0.06074,
9.04896,
9.17121
],
[
-0.02085,
8.70975,
6.27382
],
[
8.7832,
5.34048,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1148"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1843341906122830078384318 | 1843341906122830078384318214274036734805820934588350652988010519028849835712019445141455853093785963830662961112686102556229018560460926006846766907108277 | 2025-04-16T20:40:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.635381 | [
[
0.044267,
1.023944,
3.485642
],
[
1.480476,
-1.628271,
-1.894735
],
[
-0.484212,
-1.157542,
-1.144727
],
[
0.485115,
-1.423745,
-2.328289
],
[
-1.106834,
-0.216685,
1.482329
],
[
-4.866261,
2.020301,
-0.603333
],
[
... | [] | null | null | null | null | null | null | 6.368275 | 3.002255 | null | CO_9961095446246641903458754 | 9961095446246641903458754565855381810722862178548165026476107704197341281510624219574852047125237996722817363548415309505609298979206155484102403134824831 | 9618699325415134370424085622880026538758720844757308491551465574274795205646692117917082415150873373867467706634408129041628410416137605192541188329536116 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34621,
3.83796,
-0.34626
],
[
0.93613,
8.01819,
0.54949
],
[
4.22241,
4.38238,
2.75225
],
[
5.06195,
5.9948,
0.28235
],
[
0.38426,
-0.23811,
8.82907
],
[
0.20096,
8.87695,
5.65612
],
[
8.85384,
5.19136,
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_2080"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1842035554002315990135546 | 1842035554002315990135546100106464673981517163006880117711742541660323342002247930881114623206550590788802864536816358877548496383357602623517477022411663 | 2025-04-16T16:56:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.245716 | [
[
-1.23827,
-1.355724,
7.933295
],
[
2.74468,
4.556373,
1.181897
],
[
2.355035,
-0.932943,
2.252133
],
[
-1.336479,
2.769944,
-2.303338
],
[
2.532593,
2.387521,
-3.051796
],
[
2.53977,
2.643898,
1.502386
],
[
0.01502... | [] | null | null | null | null | null | null | 8.143001 | 2.709996 | null | CO_6926511572564592784220148 | 6926511572564592784220148910958558108512150141438388947218350394172564888290590684661466121850532586776286716752194560183076473621065981812233446165692943 | 2914247814243662679339950584140534813092026000927681692429055740951621268729870414276115214193290603746391617621779365493707936997336997062530244965939020 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.23197,
2.24224,
9.30731
],
[
0.27191,
6.96039,
0.79325
],
[
3.92289,
3.72068,
2.87063
],
[
4.56133,
4.97583,
0.22897
],
[
-0.43015,
8.79329,
8.88113
],
[
-0.19009,
7.93163,
6.03997
],
[
8.14064,
4.38785,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8901"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1842650384692587258096273 | 1842650384692587258096273183597765263270137339759490494015028082086818699360868566259734313024070222731116408060001443383479957972801701567841215553755797 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.03921 | [
[
0.825884,
-2.686665,
3.573148
],
[
3.665947,
-1.665666,
3.774876
],
[
-0.02797,
-1.151166,
-1.921642
],
[
-2.218911,
2.96452,
-1.19153
],
[
0.491293,
1.696351,
2.11387
],
[
0.020911,
-0.691221,
-1.816788
],
[
-1.30... | [] | null | null | null | null | null | null | 5.616549 | 2.758392 | null | CO_6818137642297147069966813 | 6818137642297147069966813258464109234486880012733965135913798322185326520702271810359039374043543691117729006039467057356212850919540214065916656948621698 | 7711361991503280819920995156820299598985718326004921417275384461072237659441954633681694697844746716089284824587940708304810929941802372225936030152284237 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89635,
2.76175,
9.06011
],
[
0.31187,
7.50186,
0.69413
],
[
3.95008,
4.28315,
2.88475
],
[
5.12707,
5.40273,
0.15144
],
[
-0.32754,
-0.50512,
9.44124
],
[
-0.01201,
8.8772,
6.23052
],
[
8.84297,
4.90299,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_559"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1846287340405261986748389 | 1846287340405261986748389837739291210081378707110258020944538216629781690058291947137317820748289295656505365624688334257898145805667580344914407845945527 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.109509 | [
[
-3.711423,
-0.791002,
-1.012718
],
[
3.890999,
-0.858169,
0.092053
],
[
0.120625,
1.410389,
-4.956179
],
[
0.757822,
2.0335,
2.123622
],
[
1.486839,
-0.966175,
4.152362
],
[
-2.604958,
0.844726,
-1.059936
],
[
-0.8... | [] | null | null | null | null | null | null | 6.411507 | 2.832484 | null | CO_6771149137582939494654103 | 6771149137582939494654103308951976069133355591132643100408186631175477184979361297774984031913478085874856310859334572962062888147781087782870699062090778 | 7817971992603310797683954679110847085677915333640723553316292266353726814578837760972701586514649332644706655871280510072961389280723601809979918508228765 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99664,
3.28654,
-0.1784
],
[
0.12373,
7.66319,
1.0698
],
[
3.89859,
3.94906,
2.9467
],
[
4.65939,
5.59978,
0.22766
],
[
0.02256,
-0.24117,
9.5541
],
[
-0.16894,
8.82237,
6.30293
],
[
8.74515,
5.46417,
-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_3592"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1848546178830533052322982 | 1848546178830533052322982960071295556653200205004066638782841189783046520880340382665326209008116455263943275262194733009754700743756681101661174978089249 | 2025-04-16T20:53:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -461.712131 | [
[
-0.294176,
1.774861,
0.029868
],
[
-0.285245,
1.720892,
0.421315
],
[
-2.719654,
0.493213,
-1.062075
],
[
1.837938,
-1.459582,
-1.332475
],
[
-1.457748,
0.754644,
1.617401
],
[
1.190074,
-4.742223,
2.510268
],
[
-1... | [] | null | null | null | null | null | null | 5.535531 | 2.446955 | null | CO_3150811371641683954464414 | 3150811371641683954464414296429200739560724026253824142806888934620570590548117423325410478352331497927240846482538550877134765529211729257735933917007356 | 7917182868574075626805382470950610638368279060509170581177217392287861372314430676891996833890514212827147574741101099295536061541660234156912524407892127 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09796,
3.06034,
-0.23187
],
[
0.83417,
7.22948,
0.89414
],
[
3.91085,
3.76713,
2.84367
],
[
4.71926,
5.37401,
0.34546
],
[
0.06964,
9.06366,
8.97976
],
[
0.00923,
8.80416,
6.09227
],
[
9.06489,
5.20474,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1159"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8423131897044150530361341 | 8423131897044150530361341687783779659509404386769480208309050743974047812328357122380253115731973195272993566932239342816133631613651460676993478861372474 | 2025-04-16T18:54:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.831961 | [
[
1.585401,
1.587681,
0.07277
],
[
-2.153394,
4.342806,
-1.204568
],
[
2.687031,
0.779184,
2.655916
],
[
-0.55567,
1.960012,
0.964771
],
[
-1.433311,
-2.202776,
2.077176
],
[
-0.921577,
-1.163765,
2.688362
],
[
-1.94... | [] | null | null | null | null | null | null | 6.836272 | 2.833597 | null | CO_1459217166985958299596718 | 1459217166985958299596718308511030024467969216735709390870600340610023128067292295222137761964549549034197303616861345648089737015962183270090511018110936 | 3356473268864431037212574302644603369602391096924297287133693429144976397480674721745566819796468660022024110645851308074958269240544426013548287189489081 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73674,
2.98883,
-0.16675
],
[
0.5285,
7.14477,
1.3742
],
[
3.90401,
3.81179,
2.82907
],
[
4.7273,
5.29583,
0.43429
],
[
-0.04469,
8.93122,
9.09792
],
[
9.52271,
8.54663,
5.89716
],
[
8.80562,
5.15373,
-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_2265"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8422921610255204685152843 | 8422921610255204685152843610681719966214101632461712722910853643399862427939958803711790432445996596795996682016199161610885065658112127672899703430559888 | 2025-04-16T20:47:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.981544 | [
[
-0.077261,
3.425156,
3.131798
],
[
0.2015,
-0.075631,
-0.980772
],
[
0.471124,
-3.944883,
6.728333
],
[
-2.772483,
3.794626,
0.905432
],
[
0.7625,
0.196704,
0.240166
],
[
2.343253,
1.479649,
1.537296
],
[
-0.457344... | [] | null | null | null | null | null | null | 7.813739 | 2.829369 | null | CO_7781328208778952421819979 | 7781328208778952421819979600492375061273181349862623943413654471344946916607714528095097333853063833155056472979833515296966998351402616742764500678120686 | 6858480739336023691340016672457573347411014479978705334714648090109939887266298462354491185821466055646444013986820540170896257754039212307038165180498004 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0652,
2.8754,
-0.27264
],
[
0.43283,
7.19566,
1.27782
],
[
3.92658,
4.01324,
2.81605
],
[
4.93722,
5.28812,
0.31766
],
[
9.30781,
8.79179,
8.89951
],
[
9.64786,
8.62558,
6.04535
],
[
8.81455,
5.18843,
-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_4678"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8427886057637326348431296 | 8427886057637326348431296443615921828846632861933258316142110717464554535245022527451429055917595109219457595890957445758353136415144826381309250345952828 | 2025-04-16T17:15:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.372227 | [
[
-2.368483,
2.93136,
1.060533
],
[
1.142067,
-2.309757,
-1.911439
],
[
4.157305,
-1.397084,
-2.187111
],
[
4.402481,
0.894914,
-4.882635
],
[
2.983244,
1.112929,
-1.256073
],
[
0.777623,
-2.409856,
0.991573
],
[
1.3... | [] | null | null | null | null | null | null | 6.918962 | 2.967176 | null | CO_6896039802860980336950400 | 6896039802860980336950400934984952172735160173040973877845057714516913293021037212994253912498307307554237214309394966753549205918334305671781641241816442 | 11874954041952651139727031905201243371117110808606451417480735144883545089688348569982934842234975675441497186325383173461380699745505794645775093477091107 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01609,
3.04857,
-0.23777
],
[
0.7857,
7.26574,
1.1231
],
[
4.04976,
4.07789,
3.24586
],
[
4.48367,
5.13865,
0.51044
],
[
-0.32173,
8.94146,
9.17153
],
[
0.07295,
8.48375,
6.30289
],
[
8.99028,
5.29359,
-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_9520"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8427550147515694509079276 | 8427550147515694509079276179210722502480919838789746729538791671887456167435308941851388231257255195411576503466343741135976385381173461980200438779141916 | 2025-04-16T15:44:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.721416 | [
[
-4.506017,
-3.355347,
-2.018175
],
[
-0.734223,
0.807891,
4.248518
],
[
-1.591873,
-1.539092,
1.888577
],
[
-1.270865,
4.229085,
2.195277
],
[
-0.859244,
-0.117438,
5.107459
],
[
-1.687985,
-0.418242,
-2.62738
],
[
... | [] | null | null | null | null | null | null | 7.664275 | 3.115659 | null | CO_7571077448516345640129035 | 7571077448516345640129035748388555624175193742760719462294657476523772504915804548150449663085222660896299209602099023597197290385468247515739024637958095 | 6191620537882231970317713683288799895799329089675920818265599348804361243463776137277205031177509425171875908784267349354627684695419640876435277184996393 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.78081,
4.07562,
-0.21426
],
[
1.25805,
7.8739,
0.44157
],
[
4.52894,
4.66137,
2.51082
],
[
5.52053,
6.28179,
0.15555
],
[
0.56538,
-0.15453,
8.7861
],
[
0.10713,
9.23239,
5.59264
],
[
9.27463,
5.38387,
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_9787"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8425769716419795807887981 | 8425769716419795807887981671949071991450449443532555482064512293716801852682229878180889230957592491544582899615532665036220417225719296632065626639596464 | 2025-04-16T18:54:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.401638 | [
[
-0.503397,
-0.584864,
-0.638623
],
[
1.49164,
3.62633,
1.294687
],
[
1.104643,
0.569742,
1.017879
],
[
-1.012847,
2.295136,
-3.632478
],
[
-1.9266,
-1.111274,
-2.544246
],
[
-0.840801,
-5.908011,
3.206227
],
[
-1.3... | [] | null | null | null | null | null | null | 6.774322 | 2.607287 | null | CO_3639273766386013135896700 | 3639273766386013135896700274626608983485195915425936288251579845479442651594885792925485375969005933902655730395844753436441246287861867322866066970373727 | 809702414967654625302728576386609541402489560342329706468814335316091789086002164006788612093571717040112508541570753931997190995022911727910101602771115 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96048,
3.49811,
-0.09258
],
[
0.34385,
7.48295,
1.01573
],
[
3.90201,
4.34973,
2.87802
],
[
4.81236,
5.81275,
0.29442
],
[
9.5343,
-0.33302,
9.28305
],
[
-0.26124,
9.25079,
6.08212
],
[
8.56999,
5.55446,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_961"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8426955081731796781310932 | 8426955081731796781310932453734126106726648695023388560728583654665076406572386572990434231047688983437264543968282030175701941775678612751960943181099367 | 2025-04-16T20:10:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.420759 | [
[
-0.192526,
-1.940987,
3.266443
],
[
-0.185725,
0.686635,
-1.253089
],
[
-0.776133,
2.018754,
-1.388711
],
[
-0.987552,
-1.679967,
-0.912359
],
[
1.226293,
3.854908,
2.730505
],
[
-1.645772,
0.386781,
-0.640689
],
[
... | [] | null | null | null | null | null | null | 9.10618 | 2.783642 | null | CO_4327051409496524319695073 | 4327051409496524319695073423286009159139817521092415507637800195409992454312479605582045018398372101368943818976079402221150772353097546197348649894273546 | 5282250691563721878274063806388216372773679455586652258401867357529553965552467160585182021129425602984702185574653030480906239264918027366752916851946994 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9659,
3.33904,
8.84019
],
[
0.46488,
7.9642,
0.44066
],
[
4.3469,
4.17322,
2.6135
],
[
5.19503,
6.14429,
0.17779
],
[
0.13675,
-0.19467,
8.78288
],
[
-0.0824,
9.10927,
5.35925
],
[
8.73982,
5.4535,
8.5485... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5658"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8432266517965453266755783 | 8432266517965453266755783441904194996082906695972586321456453474979467700254372504697218959097852339216664411817501184182858862462092279584639469802435772 | 2025-04-16T18:35:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.811705 | [
[
-1.376913,
-1.765964,
2.519273
],
[
1.79615,
0.486494,
2.156211
],
[
1.000266,
-3.655471,
-3.914534
],
[
1.875816,
-0.117044,
-0.540929
],
[
6.073396,
-3.797892,
2.112613
],
[
4.098517,
1.17667,
2.663623
],
[
0.638... | [] | null | null | null | null | null | null | 7.468149 | 3.160717 | null | CO_1127084723916801477491968 | 11270847239168014774919682971537858048025316743920286005676443302010609766660209280180519110559102279707198712818199306202150465261859362927652524284170240 | 7592608059546506293718822595367885044408337172542772238707962643519412632776414372065113896758408405411985493475665446565863629069548092292186662163333976 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1111,
2.76567,
9.01161
],
[
0.99701,
7.72788,
0.34531
],
[
4.30654,
4.1672,
2.71471
],
[
5.16814,
5.47258,
-0.03925
],
[
-0.08652,
-0.29847,
8.63387
],
[
-0.20166,
8.73339,
5.46347
],
[
8.91959,
4.83834,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9921"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8434470175284882947001744 | 843447017528488294700174437666946984171712971843017669300960341164655143365338536712291918121889122243021725541602099872624023229477001959995096199903778 | 2025-04-16T20:19:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.750606 | [
[
3.536399,
4.04615,
-0.258987
],
[
1.146477,
2.827172,
3.361546
],
[
-3.338054,
3.927125,
2.073355
],
[
1.207892,
0.436635,
-1.371123
],
[
1.106887,
1.369369,
-3.63536
],
[
-2.53699,
-4.438974,
0.754993
],
[
-1.7004... | [] | null | null | null | null | null | null | 7.221113 | 2.975392 | null | CO_5530129178244428813091822 | 5530129178244428813091822067094218865064635807142314926752966263218801602884085631090432455740849367334753408287445849931789514004565003236183197085094813 | 7904126506799341677987691525467577725988164985102396988596414634395756365418639858597342736851795511118968164938131834081650398334111526399876561923478328 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00176,
3.68645,
-0.43491
],
[
0.94815,
7.46138,
0.72595
],
[
4.13932,
4.35739,
2.69653
],
[
4.89608,
6.00619,
0.22174
],
[
0.20635,
-0.48992,
9.3134
],
[
-0.21675,
9.06872,
5.79491
],
[
8.65846,
5.14092,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5161"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8439059213705444402628582 | 8439059213705444402628582954449847027568447845538153422525066179715676622958279737082395864491980300445526510978023840379050384208136504685053159480199186 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.603781 | [
[
0.377413,
2.538802,
-0.984921
],
[
-1.708522,
-2.564071,
0.988659
],
[
-2.423338,
-0.166301,
-3.092264
],
[
-0.013223,
-2.440242,
0.901466
],
[
1.828675,
-3.179258,
1.665814
],
[
-4.770331,
-2.596747,
-0.30395
],
[
... | [] | null | null | null | null | null | null | 5.439811 | 2.630158 | null | CO_4744847977420447514669787 | 4744847977420447514669787163982398191815259263696836700419533371697933365204683513115688959717742396646646561635439822323320917603728707141407395430814915 | 12980321264945789873277415721096707828194242559724652256068564904163935570582413809362552949291214595316762901503745776708442895521720944485164340689623554 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46718,
3.60072,
-0.36788
],
[
0.94526,
8.03722,
0.66675
],
[
4.24036,
4.28521,
2.89472
],
[
5.17173,
5.98563,
0.19372
],
[
0.21278,
-0.05067,
8.9856
],
[
0.20796,
8.86631,
5.69116
],
[
8.88347,
5.26722,
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_2100"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8440596996393195007842926 | 8440596996393195007842926598200372544720962856043577395670927841073366492814875274314262306069012029854047100641628551937138084703000261490978336413555896 | 2025-04-16T20:42:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.543548 | [
[
3.566297,
-3.637423,
-0.552219
],
[
-4.762811,
-3.838804,
-0.525529
],
[
-0.409767,
-3.378633,
4.465306
],
[
-0.485222,
0.905162,
-2.428913
],
[
1.88757,
6.436707,
-4.119172
],
[
-1.765256,
1.65352,
1.359569
],
[
-... | [] | null | null | null | null | null | null | 8.891384 | 3.145454 | null | CO_3004622526781557808171215 | 3004622526781557808171215463755466627772344678624605445060965631374153013566892639450071617935359639925759984763747659861471719484513633520371253230203940 | 358286410542513302627368638197118711434009006689301446195918714143580668722060357422301824696516229339485103891231240338645315858290950976344307652053410 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.62012,
3.09333,
9.432
],
[
0.69015,
7.69895,
0.79747
],
[
3.9733,
4.34572,
2.70549
],
[
4.89034,
5.86048,
0.15467
],
[
-0.11463,
9.18978,
8.7152
],
[
-0.17848,
8.90492,
5.81819
],
[
8.35879,
5.28698,
8.90... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3027"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8440962732874522150317220 | 8440962732874522150317220583660052468010382736283010034139201261708354442621261525269826037226466477639668541644658412497490796543489525842702818159285356 | 2025-04-16T20:38:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.133426 | [
[
2.518243,
-1.722412,
-0.896167
],
[
1.044809,
-2.407697,
0.813317
],
[
1.514833,
0.044215,
1.088689
],
[
1.43233,
2.937111,
-3.583187
],
[
1.693596,
-1.276224,
-0.9522
],
[
-0.53091,
-1.208014,
-0.875896
],
[
2.418... | [] | null | null | null | null | null | null | 5.941964 | 2.567576 | null | CO_4367445077205890166305723 | 4367445077205890166305723048612721112649380904877213294097744497382691345555207974286967523077140100163761951800721907161309731556219356852659636684237094 | 11132464218414785365762435210524335349366071035671468696476373534412845724251907182643115486424154817032614631819726229234011059130248884798096442683867148 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51773,
2.87333,
9.40949
],
[
0.19101,
7.57201,
1.03646
],
[
3.85279,
4.06906,
2.75013
],
[
4.86956,
5.61504,
0.34982
],
[
-0.30071,
-0.52213,
9.58835
],
[
-0.15751,
8.79817,
6.13705
],
[
8.45117,
5.10478,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1562"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8442854671616837959188146 | 8442854671616837959188146168861337805047040370632575969487533859230150826596326853734549105154920292854647887616683060420964903767605140065399835400770006 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.41126 | [
[
-0.86208,
1.533724,
-1.042023
],
[
0.677345,
-0.075581,
1.191423
],
[
0.364842,
-2.057081,
2.956872
],
[
-0.939969,
0.668499,
0.81503
],
[
-2.807293,
-0.239827,
1.148252
],
[
-0.610118,
0.860083,
1.184954
],
[
1.69... | [] | null | null | null | null | null | null | 7.903203 | 2.815159 | null | CO_1821918548229734085933419 | 1821918548229734085933419432721659766533799359212587029315997334440963925432486497619458898581621649372838681185960384144207568009739016514977986152657831 | 1647511909283426167519652145398371773162650899288586130516324521958544744461201980679401647302829258088160299390024293736813331885764524453816124765416157 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40344,
2.81855,
9.00528
],
[
1.6247,
7.48545,
0.1484
],
[
4.67883,
4.22267,
2.52486
],
[
5.96796,
5.63201,
0.03506
],
[
0.89315,
-0.43208,
8.59045
],
[
0.50207,
9.01052,
5.27447
],
[
9.37278,
4.96885,
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_690"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8448114485829167347256468 | 8448114485829167347256468630126493831093335809663823789702798088784184947144505595320400049876274375115105494154637596590758920564409580044805397000700800 | 2025-04-16T21:27:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.595336 | [
[
-1.979668,
-3.28749,
-3.178196
],
[
0.012546,
1.744304,
-1.063924
],
[
-1.331609,
0.380711,
1.845588
],
[
1.851504,
-2.888557,
1.631461
],
[
-0.642376,
0.249563,
1.828974
],
[
0.663872,
1.154433,
-0.900304
],
[
-3.... | [] | null | null | null | null | null | null | 9.748715 | 2.725296 | null | CO_2426249316883677023529391 | 2426249316883677023529391251611381799490636603853982578226506494423099292363177013442504645523663101688595532213814772459927834672255385363704655552827313 | 9906989654413943938972337052470632738962545900073509132850046777674782440231574504625263168432445957720258282729167624426847062984092614784817473797678745 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49945,
3.63222,
-0.47195
],
[
1.08182,
7.65155,
0.18619
],
[
4.48309,
4.19024,
2.5948
],
[
5.23621,
5.89625,
0.03212
],
[
0.53246,
-0.3729,
8.54701
],
[
0.00259,
8.84024,
5.33033
],
[
8.88889,
5.12358,
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_834"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8449222277422069247283486 | 8449222277422069247283486575598718836420932440511445074038186972686917443142905295076071106725327656546534603712708937144956337239738400788937485326888687 | 2025-04-16T19:03:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.076463 | [
[
-2.224531,
-0.521475,
2.454176
],
[
-2.797688,
-3.542386,
2.678422
],
[
1.590648,
-2.716293,
0.936131
],
[
-1.831938,
5.640795,
-0.546402
],
[
2.075711,
0.887972,
2.422786
],
[
-3.678058,
-1.59332,
-2.745499
],
[
0... | [] | null | null | null | null | null | null | 6.524395 | 3.067365 | null | CO_7075894159428499165090992 | 7075894159428499165090992602683028277540981134423448592882584498867584290846169507289160058355165386414797230704874222025716990052413932696707610561698407 | 128302584063519478145256850571792108255069351372796751439009839048856413801169892046124338453371346935616180374297586935086944844363059615662542846155901 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14628,
3.25893,
-0.39265
],
[
0.72178,
7.34733,
1.04281
],
[
4.18122,
3.96212,
2.75869
],
[
4.89325,
5.33098,
0.29348
],
[
0.18566,
9.00861,
8.98214
],
[
0.0406,
8.51079,
6.25282
],
[
8.46271,
4.85364,
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_4208"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8429108517530950344536372 | 8429108517530950344536372037501425831169768127915511043516265736373279673291878295598486679160698444796115903953935605199728431004671706927309672764206938 | 2025-04-16T16:07:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.771448 | [
[
-4.160942,
-2.874292,
-1.946456
],
[
-1.114876,
0.231225,
-2.600218
],
[
-2.554691,
1.156819,
3.520214
],
[
-0.284783,
0.678628,
-0.074008
],
[
-1.65951,
1.498522,
1.26113
],
[
-2.127114,
0.748878,
-0.15484
],
[
-1... | [] | null | null | null | null | null | null | 6.025062 | 2.723243 | null | CO_5870960147555626824086236 | 5870960147555626824086236614601514345528053147555241729828498612068667395888849438561281227943302856124374479631902630321609355071513212840115974506463173 | 4274652617566349004821783973025583204410604155060499588973151725076987931413264141385637886716512643813244998326006055613709939191689568554098301666839757 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83768,
3.38053,
-0.42315
],
[
0.19503,
7.65305,
1.00168
],
[
3.85233,
4.17117,
2.87322
],
[
4.64993,
5.57524,
0.10325
],
[
9.46837,
-0.38923,
8.99915
],
[
-0.19321,
8.66295,
6.2042
],
[
8.57088,
5.50264,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7093"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8435534152211657148280872 | 8435534152211657148280872358303351049988303117316898625846161021019415298855470096276332255040155973213416481909363044222537516639268639486433914678095713 | 2025-04-16T18:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.430111 | [
[
-3.619141,
0.294475,
4.028873
],
[
-2.693528,
-3.855709,
1.915385
],
[
1.631185,
-0.824514,
-2.393923
],
[
-3.753684,
0.121765,
-1.208065
],
[
-1.067669,
-1.006217,
-0.566245
],
[
-4.352895,
0.862133,
-2.152559
],
[
... | [] | null | null | null | null | null | null | 8.61773 | 3.063698 | null | CO_7990724450515901354434163 | 7990724450515901354434163457101524815079823824783768821947969872914375020799191134061807342011805421061845612630934757372904362296297081505161336353347958 | 6749319526252436044687843635769118240585787444749381538001008155703638419141287482095141176230470039131420044695655742962378190476575374349700044327217588 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.92799,
2.47515,
9.27862
],
[
1.2884,
7.18975,
0.74353
],
[
4.09692,
3.98608,
2.73518
],
[
5.3518,
5.37362,
0.31443
],
[
0.47646,
8.9582,
8.78456
],
[
0.49663,
8.78444,
5.89247
],
[
9.31958,
5.02769,
-0.54... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7911"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8444912643709633814281925 | 8444912643709633814281925177749307764007651859880346957926198732793370356527610125428040733008145729145375870526241519595672675245238295632221993269553900 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.279345 | [
[
-1.258864,
-0.896704,
-1.014526
],
[
1.963265,
4.078012,
2.270546
],
[
3.136372,
-2.137424,
-1.293461
],
[
-0.912629,
1.962932,
1.648862
],
[
1.433079,
-0.142788,
1.000948
],
[
2.283057,
0.080568,
-0.727801
],
[
-3... | [] | null | null | null | null | null | null | 7.78434 | 2.560965 | null | CO_9598351839727420466875481 | 9598351839727420466875481293603430320427783247357381938747501604686374996819041255178807928980108256420305880666502742782476163903171399107816059842105265 | 7471992933800862268455545558602542664981098347692994842908335383750340254903124932865348757117754268505148284709140364944234146420855669555900306220993871 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07145,
3.04419,
-0.28164
],
[
0.52566,
7.25817,
1.07239
],
[
4.00002,
4.06407,
2.74653
],
[
4.94618,
5.34625,
0.16695
],
[
0.06779,
9.15809,
8.81401
],
[
-0.2572,
8.8636,
6.10154
],
[
9.14858,
5.16647,
-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_2389"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8444985121447933049869251 | 8444985121447933049869251921618753304665372251662333800226317480099194792836365567561227493892455065138980180869454142190742269120476100436637307619270664 | 2025-04-16T17:13:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.413708 | [
[
-0.25475,
-3.889476,
-2.934105
],
[
0.584135,
4.3917,
-1.583204
],
[
2.49853,
-0.891989,
-5.395393
],
[
2.197199,
1.129856,
-0.690229
],
[
-1.322625,
-0.92236,
-2.233882
],
[
3.249009,
2.040173,
-1.305564
],
[
1.91... | [] | null | null | null | null | null | null | 6.012367 | 2.755654 | null | CO_1184816440111724148598524 | 11848164401117241485985244411287794857373990464176531626289417480815315602543152983559703976828488471134592730775813036156057759456416217280703701581756072 | 10783783296838459365047467401935543421710996374410193869634668962982824628672052689036798081354478166314141567375792514888984402302352488913788076060798570 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14409,
3.75679,
-0.26083
],
[
0.90781,
7.33836,
0.74727
],
[
4.03689,
4.39753,
2.94591
],
[
4.89437,
5.86681,
0.24675
],
[
0.21885,
-0.37272,
9.39593
],
[
-0.2034,
8.73786,
6.06043
],
[
8.56239,
5.20494,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5173"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8446792655698961776898135 | 8446792655698961776898135651521264881032960256188912461947247246676646378660081412668877004103516064087132231173161013205896034346170693660459557380845006 | 2025-04-16T16:08:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.12179 | [
[
1.421722,
3.864032,
3.239994
],
[
-0.313758,
-2.123405,
-2.064563
],
[
2.82863,
-1.666017,
0.849095
],
[
2.097114,
-1.30157,
0.474565
],
[
-2.553059,
0.122731,
2.297654
],
[
-0.137829,
-0.236497,
-2.993498
],
[
-4.... | [] | null | null | null | null | null | null | 6.354598 | 2.857813 | null | CO_8323468316644169532086089 | 8323468316644169532086089601727660968171557536545344508927207915760661921157958105334230104188850504000293568855223093954065467602511783640169178090968551 | 7086778632027000315092721748473149047454844077007757850886179545035275485117029934199854693535350066941086476228346110336973926252714807091270301664928928 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73581,
2.99536,
8.99852
],
[
0.91225,
7.6071,
0.32295
],
[
4.23072,
4.29042,
2.58342
],
[
4.93076,
5.75608,
-0.09476
],
[
-0.16745,
9.2657,
8.11332
],
[
9.57277,
8.63297,
4.92012
],
[
8.80718,
5.07373,
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_9283"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8446328753259103525810763 | 8446328753259103525810763686515727259509847061182954041213126963912971765644080102302748381670187814163170393518932918675879384555238046006122019381350499 | 2025-04-16T20:41:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.649325 | [
[
-0.64924,
2.59772,
-1.060446
],
[
-1.235769,
0.089089,
1.707439
],
[
1.020746,
-0.364577,
3.16136
],
[
-1.451603,
-2.759607,
-1.931107
],
[
-2.222493,
-0.292505,
-3.2966
],
[
0.801355,
-0.226237,
-0.103578
],
[
0.0... | [] | null | null | null | null | null | null | 7.445341 | 2.925395 | null | CO_9673260620281042332178581 | 9673260620281042332178581027612344051111738293084992776575326868305113188560158270119841722853991770474868409646916780831016817876902062170863499032831472 | 12776606271255659476527214397162417360652461107836552766839706193255244792935989602226656481824145986213652562416719054533058308675715982598673825393895110 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33265,
3.02372,
9.17266
],
[
1.60098,
7.54579,
0.0586
],
[
4.4914,
4.28616,
2.411
],
[
5.65904,
5.87715,
-0.02532
],
[
0.82967,
9.08252,
7.93488
],
[
0.14469,
8.50521,
4.96065
],
[
9.33508,
5.1073,
8.3539... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_791"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8446687779042994942038685 | 8446687779042994942038685836185082494017650019135439463325585327620652101175571337842799388853878560254142165151593915026318442070749370093566388867523812 | 2025-04-16T15:44:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.243993 | [
[
-1.02876,
2.825787,
0.584998
],
[
3.148239,
-1.45944,
5.56904
],
[
-3.802064,
0.028134,
0.087985
],
[
0.697494,
5.921479,
-0.039592
],
[
-0.826394,
4.025702,
-0.364825
],
[
2.291895,
-3.354801,
1.861824
],
[
3.6440... | [] | null | null | null | null | null | null | 7.994611 | 3.112131 | null | CO_1304797449408690831331850 | 13047974494086908313318505068431305699464727914100925388698842674767542448516317008797834611256407966527362028209950846764245982521735480019081215160143244 | 10977076824079928150907993851167178315507527524748717465832952309494829543244478423780289752066029974160099393956894605765557461755972608782892226757377093 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03043,
3.43365,
-0.4484
],
[
0.70173,
7.72626,
0.79565
],
[
4.00107,
4.26811,
2.62742
],
[
4.63235,
5.46537,
0.00109
],
[
0.14532,
-0.33406,
9.46664
],
[
-0.09975,
9.02973,
6.02285
],
[
8.24459,
5.33588,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4575"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8446739494028613951712570 | 8446739494028613951712570298839196434549933080265324028429654275746131080372512595201568850446882306231673655360426228902716309737588802269900192999618096 | 2025-04-16T21:38:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.229486 | [
[
0.110611,
0.412249,
-1.213646
],
[
2.979216,
0.056452,
2.195358
],
[
3.115011,
-0.889902,
-0.488057
],
[
-0.268894,
-1.695293,
0.009065
],
[
-3.609559,
1.726906,
-1.063208
],
[
1.160147,
-1.280661,
-0.821494
],
[
-... | [] | null | null | null | null | null | null | 7.319063 | 2.98016 | null | CO_1253804648421769646762290 | 12538046484217696467622904854512980717836091014893762390391308831706969482499715640996869446504177381568923056394431842478617804461081205972045644708465811 | 10403815173976710665611897753293035784688559041032646232579874593776764859535400069147918157711910091273445403407871797329847258738817336268982010782628540 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72812,
2.91496,
9.03697
],
[
0.51703,
8.03386,
0.19558
],
[
4.11759,
4.0396,
2.52826
],
[
4.89049,
5.58379,
-0.18787
],
[
0.17613,
0.04154,
8.828
],
[
0.21985,
9.18066,
5.37319
],
[
8.56104,
5.38707,
8.59... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9198"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1859510807633610916732582 | 1859510807633610916732582856127541007348303958785820951399967679774374392308840977674675050042038869128390150569412209671701871805029658555963106822031773 | 2025-04-16T16:09:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.702291 | [
[
-1.464625,
-0.671539,
2.205761
],
[
-0.158355,
-0.791358,
-0.933385
],
[
1.574865,
3.432162,
-2.958836
],
[
-2.302448,
-0.352366,
-1.031704
],
[
0.703104,
-1.072112,
0.804903
],
[
0.466077,
-1.296871,
-1.142171
],
[
... | [] | null | null | null | null | null | null | 7.088095 | 2.834161 | null | CO_1133218216737792028746785 | 11332182167377920287467859923740223070964001768554514744962855325059073993664301230069459235541738498342405400846731374826513340999258809553959776247805284 | 4223291667324386531877534152791756335694956498351554874021480794921383285148938620052714514154359910897394846674855813512780757611913388949090625892343025 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45242,
4.10431,
-0.31408
],
[
1.28584,
8.0899,
0.31332
],
[
3.99276,
4.43604,
2.93674
],
[
5.05307,
6.06918,
0.49257
],
[
0.5604,
0.18645,
8.81346
],
[
0.31108,
-0.29336,
5.95715
],
[
8.83106,
5.60666,
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_8718"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1859727770692613414976788 | 1859727770692613414976788120319803746801586787817046150423623861560644311402928761981546608208378398341846761620745557452905633487675178757812414380416927 | 2025-04-16T15:44:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.997334 | [
[
2.864852,
-0.89842,
-1.597215
],
[
1.741002,
0.262906,
-0.134085
],
[
1.521567,
-2.287097,
0.467358
],
[
-3.495464,
2.308646,
-1.056527
],
[
0.544113,
2.545563,
-2.555288
],
[
-3.402376,
-1.976506,
-0.946523
],
[
-... | [] | null | null | null | null | null | null | 5.373833 | 2.495772 | null | CO_8891897739420063399692537 | 8891897739420063399692537076427890123685044688494781165848691814068993673364468395769851251644888263146318633298530607820652912828694680905107537868052396 | 10334322860299702222138175284307234151535554361579063569132204865363772206880379483569147643441359139905635617296338290011294669101206220955671744728994244 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18627,
2.94256,
8.89758
],
[
1.40034,
7.75798,
0.02468
],
[
4.56726,
4.29667,
2.44363
],
[
5.58311,
5.70936,
-0.16491
],
[
0.34557,
-0.46012,
8.49362
],
[
0.50085,
8.99832,
5.17688
],
[
9.4231,
5.05858,
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_128"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1859261680738579883023432 | 1859261680738579883023432298447124925851428986097672340488683729590335558613415170143136390699240806383593429705616354491466589266325487340830341561004918 | 2025-04-16T15:42:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.856206 | [
[
-0.152292,
1.21313,
0.157171
],
[
-1.209848,
0.361818,
-2.794679
],
[
-1.265499,
-1.643356,
2.302217
],
[
0.834021,
-1.746172,
-1.450358
],
[
0.404384,
-0.206641,
0.500774
],
[
-0.10748,
0.224947,
-0.560432
],
[
2.... | [] | null | null | null | null | null | null | 6.056059 | 2.644827 | null | CO_1317641931836952227111254 | 13176419318369522271112545579947520695861407197905907133617835598060976387698866047034358368404784404182161391603623610241472701522981030230219785150306406 | 796297577822515583131119773557829546109398416609842971134683399861632373137199611923838173275363715705264605700793577445766718389216872516051370529423050 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.53713,
3.48813,
0.03168
],
[
9.83964,
7.56529,
0.76095
],
[
3.5726,
4.10695,
2.85331
],
[
4.2326,
5.82202,
0.28582
],
[
9.58853,
-0.3906,
9.25339
],
[
-0.01767,
8.81163,
6.36671
],
[
8.48635,
5.33676,
-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_485"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1854786874092088090598998 | 1854786874092088090598998676827550416451506350465568315678930168780799824217459315317978524051460866429085769474989522836631173484206477742117251491255094 | 2025-04-16T20:16:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.146608 | [
[
-0.855416,
-0.627223,
-0.337254
],
[
-2.208891,
-0.637398,
-3.65994
],
[
-1.195282,
1.63163,
0.027561
],
[
-1.562545,
2.988467,
-1.425889
],
[
-1.048742,
4.221572,
-2.446234
],
[
0.604559,
0.340714,
1.978727
],
[
-... | [] | null | null | null | null | null | null | 9.419369 | 2.842167 | null | CO_8974955067831744100529224 | 8974955067831744100529224387601754276046811684210012204728009878200944341122714920074559643018227182837355288356940204925571455491224185009537532997787425 | 12835215929839130090733039453559490888080971247151809118595841612634977081679730424139804454390360868949970571040554929465725878541991667799312800096427221 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.51111,
2.13273,
9.42378
],
[
0.48264,
7.41701,
1.26792
],
[
3.78524,
3.99516,
3.05603
],
[
4.62622,
4.90608,
0.26589
],
[
-0.20404,
8.88333,
9.02292
],
[
-0.01454,
8.60681,
6.0772
],
[
8.73826,
4.95432,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9556"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1853399386604698157118491 | 185339938660469815711849182954386104333573251652906488912266629883756387758481727858317922977582959145973895655125660958843550907773443738888870067374404 | 2025-04-16T21:12:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.596797 | [
[
0.834755,
7.416301,
-3.549121
],
[
4.447697,
0.328192,
-5.982907
],
[
-2.382655,
0.146579,
5.002851
],
[
-1.182624,
-1.477855,
2.378078
],
[
-1.047061,
-0.999217,
2.278584
],
[
2.073254,
-0.379676,
2.707805
],
[
-0... | [] | null | null | null | null | null | null | 8.264054 | 2.928431 | null | CO_7302734088848561604681209 | 7302734088848561604681209923161685710238189078429158985541105843026966111196132408300605199278030580342797092163480390972717201306006179676323831788271756 | 3532674696307404845186290145138324436282207391186210533120652892411997450548760306836781551060674040340466119231655638606075429726139924332166037927726096 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.54707,
3.49712,
-0.34818
],
[
0.90935,
7.71438,
0.45091
],
[
4.19721,
4.12282,
2.56318
],
[
5.14973,
5.81371,
0.1459
],
[
0.2082,
-0.14188,
9.02401
],
[
-0.01643,
9.03417,
5.4817
],
[
8.82804,
5.32774,
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_3068"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1853348011908261750724895 | 1853348011908261750724895715775594614489754334223396340389587683793064423527573104298279637632773898093304207556741008526656937674005444092361998186611995 | 2025-04-16T21:37:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.889789 | [
[
4.036817,
0.012147,
-2.229679
],
[
-2.930481,
1.388977,
0.526682
],
[
-0.448393,
1.686109,
-0.028054
],
[
-0.716209,
-2.219785,
-0.954383
],
[
-1.61466,
0.815489,
1.456712
],
[
0.609265,
0.729866,
-2.426903
],
[
1.... | [] | null | null | null | null | null | null | 6.682012 | 2.824876 | null | CO_7314867565214569638992960 | 7314867565214569638992960964128766476034875718236032658107677228064341422722973778917406821994832362171232590042651059002976625524208567033884844859928722 | 4538360163850096656740165302709609039452403443352022341336339203763763980558227697202095140182163054255106305726905558021136238794899024482296593488271070 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06712,
2.97655,
-0.21556
],
[
0.8528,
7.05447,
0.74799
],
[
3.94806,
3.65994,
2.93015
],
[
4.87306,
5.14418,
0.36753
],
[
-0.18239,
9.06219,
8.89451
],
[
0.01182,
8.55419,
6.1529
],
[
8.46112,
4.60339,
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_7808"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1852688211704232558013449 | 1852688211704232558013449604898322358742035917076714757943936430658088517776367783059768502368365242217074627073728046054164400240094947093212128395119548 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.519918 | [
[
0.151025,
-0.162333,
0.598296
],
[
2.778702,
-0.430832,
-1.979282
],
[
3.078591,
-2.262295,
-1.080864
],
[
0.711674,
-1.557064,
4.311197
],
[
3.154896,
-3.736015,
-1.379947
],
[
-2.960768,
0.321821,
-2.625065
],
[
... | [] | null | null | null | null | null | null | 7.125287 | 2.86351 | null | CO_1047839552410367479338811 | 10478395524103674793388115196412935143345282932127305724433011020791419217486552410828921983364953919670413635335606359261372609650452518605247693108737783 | 1859302992781515290153363175027207928894472975974214898152149969693392170720158536757202845595324866231535179119346183499729153549027024805434982210013423 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.45983,
2.12213,
9.40006
],
[
0.37058,
7.4784,
1.17097
],
[
3.81183,
4.01826,
3.00653
],
[
4.59989,
4.9899,
0.13092
],
[
-0.32815,
9.06794,
8.96848
],
[
-0.05623,
8.51169,
6.14745
],
[
8.68494,
5.06929,
-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_9563"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1852438739604131638322821 | 1852438739604131638322821601621850843193291644659572017816999582102826327660859313341099812854363047728641307813267671351538747687424771550166025292585517 | 2025-04-16T16:08:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.614297 | [
[
-6.246669,
-2.220612,
-1.769244
],
[
-3.647273,
-1.774396,
1.963944
],
[
0.195877,
-1.489049,
-0.583908
],
[
3.264715,
1.954301,
-2.787445
],
[
0.496857,
-0.045233,
-0.295129
],
[
1.055776,
1.974823,
-0.534968
],
[
... | [] | null | null | null | null | null | null | 7.086902 | 2.872031 | null | CO_6647675310186340770629823 | 6647675310186340770629823409845171943954578553496013985407726450982605686468469411080896186358515009291847287701565325527549665265576898851659771099852222 | 6942703686078729087983906480363246745637681753554171911780232859811615468988588007173807012431880900207611307726294695962013850830121537564768479918603915 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.77485,
3.53124,
-0.4818
],
[
1.34984,
7.62656,
0.28516
],
[
4.54488,
4.03393,
2.6501
],
[
5.39336,
5.64922,
0.29664
],
[
0.34232,
9.09172,
8.25979
],
[
0.13881,
8.36664,
5.55884
],
[
9.23567,
4.88323,
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_213"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1852260180999746726706330 | 1852260180999746726706330333182198769122311405034959396080909130217656657258754893779296810329540031686209581226031270006946319143333838959433029712300832 | 2025-04-16T16:56:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.620253 | [
[
-1.575159,
-1.728231,
-1.906098
],
[
3.16439,
-0.116022,
-1.856663
],
[
3.744869,
-1.197358,
-1.195584
],
[
-1.601871,
2.814312,
-1.45353
],
[
-1.250184,
-0.606359,
-1.00203
],
[
-0.596172,
0.93197,
1.182861
],
[
-... | [] | null | null | null | null | null | null | 7.421995 | 2.643742 | null | CO_8618845416906683035203753 | 8618845416906683035203753071142092961871510401141853249675635481589452970736827282695428747376963425787691100900298824670966268849846310525437204138971203 | 8925880825676364699050102830781099708362500178849413245524111027342127802919232176037293360454168883243985680846228020403854330905059471375066486814392341 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43325,
3.78344,
-0.30181
],
[
0.43585,
7.85688,
0.69884
],
[
4.1288,
4.13585,
2.63053
],
[
5.17646,
5.7851,
0.19042
],
[
-0.16352,
-0.128,
9.17431
],
[
0.00451,
9.1495,
5.69913
],
[
8.7074,
5.32149,
8.891... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4537"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1852317812884617751612454 | 1852317812884617751612454995926550315925270752102903248827429108867833238476566384864376922299106839308864257251572240296143593317412884707071428373612400 | 2025-04-16T20:36:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.866821 | [
[
0.218929,
2.366067,
-1.472669
],
[
-5.583777,
-1.149389,
0.369726
],
[
-0.158397,
1.409858,
2.668469
],
[
0.886046,
-1.25475,
0.563848
],
[
-3.081561,
-3.222431,
-2.549032
],
[
-0.604457,
-1.585005,
-2.002493
],
[
... | [] | null | null | null | null | null | null | 8.203781 | 3.250167 | null | CO_4656292942735941267052754 | 465629294273594126705275411628960146077538954607865176835764280612990216534925067798809170750002723205797898972449590069440362172209477094740723819403540 | 13125354888290738389845704614221726572318938164573977582752279694881965430284272031102469847495357801493259309238054612553344920058003729569770166135289409 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93405,
3.24106,
-0.42373
],
[
0.49417,
7.31347,
1.28852
],
[
3.72488,
4.07994,
2.92945
],
[
4.49933,
5.28309,
0.42103
],
[
-0.23973,
8.95303,
9.07619
],
[
-0.29854,
8.61585,
6.07903
],
[
8.86497,
5.38601,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7763"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1852218706651959380732489 | 1852218706651959380732489715212116410027969133199666541899015051755303212923699706324534524778130220693449815132554662607743798153786558669914168640698586 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.360669 | [
[
-1.923164,
-3.04484,
1.692752
],
[
0.367107,
1.382776,
-4.871018
],
[
-1.735314,
-0.013906,
-1.222714
],
[
-0.332985,
-1.950902,
-0.707499
],
[
4.160065,
-0.612855,
0.333239
],
[
0.9386,
-2.395186,
-4.303463
],
[
-... | [] | null | null | null | null | null | null | 8.323647 | 3.120308 | null | CO_5642765331762046398534434 | 564276533176204639853443411273822571943036661308612935087602072435177597992241299418737772732240990069009246908782505538159969802685330165525935589167818 | 7219188224667975937957097277035856713730385519593050370030382834109903238518485009080198856685256641030905437615954364954158885335292796447018026513687722 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2329,
3.17134,
9.41671
],
[
1.22779,
7.48343,
0.27649
],
[
4.20031,
4.00114,
2.7898
],
[
5.16088,
5.65597,
0.43409
],
[
0.30814,
9.1342,
8.10217
],
[
-0.19763,
8.87607,
5.42373
],
[
8.9642,
5.1946,
8.7441... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2695"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1861761468822065660116292 | 1861761468822065660116292639326742235362722559263634566919887171730696900123866479040131157468899205143576581143003324977037239391383326240547952835869857 | 2025-04-16T20:32:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.031121 | [
[
-0.388698,
1.664132,
4.130668
],
[
1.336346,
4.509639,
3.638643
],
[
2.284178,
0.529298,
-3.275385
],
[
-1.880229,
-0.089995,
2.462992
],
[
-2.169042,
2.144706,
0.690266
],
[
0.374584,
-2.912322,
-3.247609
],
[
-1.... | [] | null | null | null | null | null | null | 5.946628 | 2.668298 | null | CO_4856345882326831373080848 | 4856345882326831373080848848057653185367686111647691627063193037751916693037403636149658686367133809170131964363751709235725467792544014651428191082444676 | 10500671254359579316349965223951267299456726802489856963127572282539932417888868389230935204268805708464110185310810987863229547591559921843102760002464014 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.88105,
2.49299,
9.24719
],
[
0.70755,
7.23592,
0.74639
],
[
3.98686,
4.12666,
2.78188
],
[
5.02943,
5.48287,
0.03574
],
[
-0.13973,
9.15539,
8.9307
],
[
0.30428,
9.16258,
6.01474
],
[
8.50676,
4.79781,
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_2181"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1870179102711250583633992 | 1870179102711250583633992182420934321261780648636861862275254294986609351451391892484455871483220716734879160367467110920504777155259680469071034851825781 | 2025-04-16T16:32:22 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.27488 | [
[
-2.732065,
-2.366027,
0.647275
],
[
0.713753,
1.91159,
-0.610612
],
[
4.823321,
-4.769545,
-2.201758
],
[
2.139813,
0.129423,
-1.196153
],
[
2.351254,
-12.687518,
-3.15342
],
[
1.712031,
1.456215,
-0.277158
],
[
-0... | [] | null | null | null | null | null | null | 13.283281 | 3.137231 | null | CO_2614767118954854959408219 | 2614767118954854959408219261890958929189620258914170917811972295584675585137965585924114154945154017786741626581345758034489474296171884457479944473093994 | 3052439011720653107338307947505714659899726516188675480397652247909550216594520321197881093409298379497488821994627186864125525023465235501439818484724295 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89835,
2.51044,
9.4124
],
[
0.16209,
7.50855,
1.26032
],
[
3.86283,
3.84919,
2.87612
],
[
4.85478,
4.98302,
0.15099
],
[
9.46677,
-0.58641,
9.38091
],
[
-0.10752,
8.4283,
6.36675
],
[
8.96222,
5.4202,
-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_2346"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1871329680185608717221929 | 187132968018560871722192938223235466261084262568832808728766882911688621146828606342956654960631796395128496442739344651514323903579967363515638514281417 | 2025-04-16T17:08:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.26415 | [
[
-3.052162,
-0.827199,
2.955041
],
[
1.821055,
-2.190779,
1.428478
],
[
-0.556365,
3.47434,
1.40729
],
[
-1.170141,
-0.102079,
0.848823
],
[
-0.262938,
-0.484157,
-2.066582
],
[
-4.056705,
-2.479679,
1.355488
],
[
-... | [] | null | null | null | null | null | null | 8.239815 | 2.855751 | null | CO_4785860556715439209413631 | 4785860556715439209413631932030703076650380540302287634306024314947949052215519391583844760091654462439149928691941826436223330237806363479120489718496639 | 9653970577226186456978242738823790267236949339566275696476780774351449748239251128463488668623324824799144800577268107636033413435637331624021639028974314 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.46865,
2.73994,
8.91183
],
[
1.39827,
7.72272,
0.11368
],
[
4.86654,
3.82687,
2.17188
],
[
5.89838,
5.61326,
-0.03547
],
[
0.4141,
-0.41744,
8.66807
],
[
0.7994,
9.00461,
5.18083
],
[
9.47593,
4.81432,
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_729"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1872839626474447578148337 | 1872839626474447578148337382572219125769329894822860245702294545784032333452949086576551811193124109891763509390000082843010556808672912022437343833590621 | 2025-04-16T19:00:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.908032 | [
[
-0.967025,
2.297583,
4.782331
],
[
3.418631,
0.483847,
0.961009
],
[
-1.049241,
0.572765,
-1.867832
],
[
-1.205395,
-0.013307,
2.157749
],
[
1.964544,
2.791486,
-1.573406
],
[
-0.09909,
-2.369056,
0.66163
],
[
0.22... | [] | null | null | null | null | null | null | 7.143476 | 2.924299 | null | CO_1226771074998814627971743 | 12267710749988146279717432835078665259040053265558015384232835075532977474890857731528853956587973255778074509791553601099950651925316293454595725890788568 | 9331877818079140288714571921165280847563752098232358700919722449372243585309627739356049649129246568861478366559352986332670504738331550335269143334369115 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13095,
2.62214,
9.20166
],
[
1.20989,
7.442,
0.39893
],
[
4.41302,
3.97574,
2.78848
],
[
5.36384,
5.51091,
0.06996
],
[
-0.00243,
8.99886,
8.45795
],
[
0.24766,
8.76792,
5.45932
],
[
9.11155,
4.7672,
9.06... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1250"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1878847012487429351167201 | 1878847012487429351167201932278220106313039804460991320535748560575747281463988397171877574147718505779366517681809336521440793813536944467126795891213848 | 2025-04-16T18:12:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.793668 | [
[
-4.141564,
0.158356,
-2.912084
],
[
-0.198451,
-1.517331,
-3.666501
],
[
4.800258,
0.350443,
-1.9724
],
[
1.562453,
-6.556601,
6.493072
],
[
-0.183353,
-1.230121,
0.352645
],
[
-2.685697,
-0.594737,
1.201123
],
[
2... | [] | null | null | null | null | null | null | 9.358967 | 2.965004 | null | CO_1249500840060848139641055 | 124950084006084813964105559550282880216511473486241265638781752259981973305558219601656758067703915953138319180643310830049779913501647101129888975706162 | 7365165488311130196997177070562441510024473153061294750298031662841533996895902740154688803785341081638646862329369686172519283313011214649917998284434343 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.02921,
3.00505,
-0.14021
],
[
0.568,
7.29341,
1.38556
],
[
3.82594,
3.80891,
3.02842
],
[
4.53043,
5.22642,
0.14515
],
[
9.40304,
8.90063,
8.91492
],
[
-0.01994,
8.56626,
6.51181
],
[
8.82967,
5.18518,
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_4709"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1872543583784087614923026 | 1872543583784087614923026214283374392250134189647739376947003537545807566565373293659329326808510486057552750881413040962273719231483314907064253795328186 | 2025-04-16T16:05:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.205116 | [
[
-1.915078,
-0.242556,
1.05719
],
[
1.221889,
-0.616098,
-0.712849
],
[
6.029237,
-0.561839,
-2.55129
],
[
3.193359,
0.374454,
3.659147
],
[
-1.175599,
0.570735,
-1.555651
],
[
1.765805,
-1.009958,
2.395783
],
[
-0.... | [] | null | null | null | null | null | null | 6.570878 | 2.730788 | null | CO_8595800757313364883286969 | 8595800757313364883286969936495566065896159314913423987389863532803808186211579989765537829834252563493111746423950925897984164142102334977335127232613661 | 1875968729317154604714373486453402294923866101109184510199403178662125993694890570533675843237598671285447067503301079612072141572979305785869090377532848 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.16053,
2.67716,
9.29813
],
[
0.95982,
7.65607,
0.59537
],
[
4.1244,
4.01052,
2.6247
],
[
5.1474,
5.47648,
-0.16451
],
[
0.38091,
-0.43478,
9.0496
],
[
-0.05675,
8.95056,
5.4602
],
[
9.09204,
4.87152,
9.16... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3700"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1879513194178427771567626 | 1879513194178427771567626257697666038220337500285678924636696509907400103611692277391739066006107316673213570468522767408249630402288333174392363462998335 | 2025-04-16T15:09:27 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.043326 | [
[
1.108707,
1.716247,
-3.525058
],
[
0.767554,
-1.020881,
2.217146
],
[
-1.616254,
-0.842513,
-2.658693
],
[
-1.733424,
-0.5429,
2.612427
],
[
-4.577394,
3.193815,
0.253721
],
[
-0.079001,
-2.553652,
0.238603
],
[
2.... | [] | null | null | null | null | null | null | 5.99514 | 3.047034 | null | CO_1316319389978088640289801 | 13163193899780886402898019252714005894673748427960861776215620257811563529018238373279704952317207591151001455331038769550199085500308878805153914556739657 | 26366882480393629724254089738821767566417680670626215929892580973326374822367767019215211420940480024174297220436364474498700106310238458616754483234610 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21419,
3.07348,
9.4094
],
[
1.03391,
8.07057,
0.58017
],
[
4.24391,
4.22286,
2.79208
],
[
5.47034,
5.84048,
0.37885
],
[
0.26893,
-0.15693,
9.13905
],
[
0.19868,
9.22912,
5.77342
],
[
8.96186,
5.17777,
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_9739"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1867013687185739025080491 | 1867013687185739025080491259451862791851259445170942266412342245870909881778857351818527797263817633588273905275537094424135546412041177269751293405142510 | 2025-04-16T17:49:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.994643 | [
[
1.623943,
3.481976,
-2.860306
],
[
-0.493208,
0.680064,
3.829363
],
[
-1.696868,
-2.103434,
-1.190699
],
[
0.356858,
3.64635,
-1.097839
],
[
0.715221,
-0.788375,
-4.919154
],
[
0.372433,
-0.660175,
2.450198
],
[
0.... | [] | null | null | null | null | null | null | 6.5803 | 3.112439 | null | CO_5300577367049288380039599 | 5300577367049288380039599905709101545680423075374616181461269201072312582479763429397126997813213703848687320548962710921679521358879233891993171610168695 | 10303190814567211460829847012129437904298237543613353026287082860159715960621327513615787995404049746348089213163579150564181549779533670965416840452060149 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1379,
3.17258,
9.26218
],
[
1.40568,
7.98932,
-0.42122
],
[
4.53056,
4.49566,
2.5092
],
[
5.30671,
5.97172,
-0.0079
],
[
0.53949,
0.10188,
8.62278
],
[
0.46465,
9.26537,
5.09797
],
[
9.00948,
5.3447,
8.77... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1422"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1867332391283006615164978 | 1867332391283006615164978960891889867988639581435198542749887404843308800721019074613674382483457052929825669977066956111166636645526030773519661275186557 | 2025-04-16T18:55:10 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.323206 | [
[
-1.477093,
1.731812,
-2.709218
],
[
-2.373096,
0.381417,
-0.00157
],
[
-0.205732,
-0.474604,
-1.041229
],
[
1.670924,
0.448941,
4.296094
],
[
0.79561,
-0.909166,
3.275417
],
[
4.236057,
0.841397,
1.522611
],
[
-2.3... | [] | null | null | null | null | null | null | 6.616974 | 2.929799 | null | CO_1236360570991036348341490 | 12363605709910363483414903666657718784563341202079083468323034429603031089718476911822584978830669104620141052977511271368585206951363912849722679444951190 | 6898405501358557338182432865064796065119775890502289920915167981811197473517638021679609467403563295933605542243041494463068337245723871829240022359965986 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93913,
3.18684,
-0.08381
],
[
0.49757,
7.04592,
1.16781
],
[
3.69626,
4.00943,
2.99416
],
[
4.50871,
5.38845,
0.23381
],
[
-0.12691,
9.03931,
9.32287
],
[
9.52536,
8.43465,
6.02288
],
[
8.67177,
5.41599,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2872"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1867491992110972579775911 | 1867491992110972579775911891027107594231547252725624969353017148108842655057378530434515194669260388209115291514761534824099029937351453324855226299686467 | 2025-04-16T15:42:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.971487 | [
[
1.186322,
-0.300775,
3.215735
],
[
2.080357,
0.183461,
1.499923
],
[
-2.307172,
1.467847,
-1.626214
],
[
0.783471,
-1.177355,
0.034009
],
[
-3.14572,
-0.131928,
-1.490555
],
[
-5.747178,
-0.523798,
-0.54577
],
[
0.... | [] | null | null | null | null | null | null | 7.264407 | 2.741972 | null | CO_6466985388331569779528273 | 6466985388331569779528273080450748479695533816235694797514565170102353560092574822085687725184703942112071755462147846110324415089632333196939220878151136 | 10363218209026685782019312761347471918926056659504303655814240881576197196741659113934797351500595707490580969393268930326985513293686009397069629090671102 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18008,
2.9722,
-0.26853
],
[
0.67872,
7.1746,
1.14691
],
[
4.16619,
3.90014,
3.04288
],
[
4.85416,
5.17038,
0.3976
],
[
0.12564,
9.01236,
9.3579
],
[
0.40637,
8.33229,
6.40837
],
[
8.85395,
4.56445,
9.251... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5395"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1874742929097371620194849 | 1874742929097371620194849230616677724946038072011950864638551440843027539606535210550013852218246026493992196739616866751087164946284636346856506065650281 | 2025-04-16T18:04:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.908273 | [
[
0.846794,
-0.32395,
1.261468
],
[
3.70301,
-7.356918,
3.736996
],
[
-1.041943,
2.266925,
1.268148
],
[
-0.172643,
0.091454,
-0.324027
],
[
-1.388662,
0.794055,
-2.492836
],
[
1.75072,
0.865867,
0.647275
],
[
3.7633... | [] | null | null | null | null | null | null | 9.044427 | 2.800445 | null | CO_1312716442443969824791809 | 13127164424439698247918097945484605577909690824652198121476755474101946486746468234596926523417258828917890704925951497554721692069752916745511306177553213 | 5306321026714988580046958175221896467524377566633497006380692486007754587303421967314376451181593051532608542169016946447559690017074666300785871882437974 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.7157,
2.69704,
9.26064
],
[
0.4275,
7.59809,
0.74799
],
[
4.3452,
3.89402,
2.5275
],
[
5.04257,
5.66537,
0.09016
],
[
-0.13668,
-0.49183,
9.3629
],
[
-0.06081,
8.84966,
5.80339
],
[
8.62032,
4.78784,
8.93... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8796"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1874037925380428653608490 | 1874037925380428653608490474345731494110237688309823148661517110526179649810626643600544245600534794713127176675971761822544598357264951229774345103121490 | 2025-04-16T17:32:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.988805 | [
[
-4.867229,
-4.192076,
-2.396052
],
[
-0.942219,
-0.392097,
-0.029273
],
[
-1.517003,
3.259053,
3.679632
],
[
5.319344,
-1.190561,
1.59453
],
[
0.260898,
-1.64422,
1.495138
],
[
0.585586,
2.948295,
1.121353
],
[
-2.... | [] | null | null | null | null | null | null | 6.855982 | 2.995467 | null | CO_7015382237959906556335868 | 7015382237959906556335868233262346046846981590659853367485943140272214295224318910044057724557806902291142748460785663278011550190702309267430492368860473 | 4718724404695911855233304651193323823363524235083938644959110695476885819282048539503494925456382944832444771764533739888009342098972542437774793782157656 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.37165,
3.09549,
9.41239
],
[
1.16313,
7.46436,
0.60614
],
[
4.23328,
3.82944,
2.60314
],
[
5.23169,
5.70828,
0.22555
],
[
0.41717,
9.19889,
8.36954
],
[
0.11354,
8.46886,
5.67007
],
[
9.24309,
5.23018,
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_234"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1881997691194505754563416 | 1881997691194505754563416446842493258960076900206958484693432870784983969968112322517914640429437096515414589250724059241521097667244474594151715225065512 | 2025-04-16T17:39:34 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.793062 | [
[
2.337458,
-0.975932,
0.203086
],
[
-3.794685,
-1.275448,
0.650423
],
[
2.462671,
0.154442,
1.040985
],
[
-2.70959,
-3.54008,
-2.456119
],
[
1.104056,
0.555506,
2.709309
],
[
2.248694,
-2.829775,
-3.981634
],
[
-0.5... | [] | null | null | null | null | null | null | 6.272775 | 2.875695 | null | CO_3526159869325888090225720 | 3526159869325888090225720424556561484176978931020849038859387570363856593219088114951116001855658608712531273432058115244805988311910430286709075707358392 | 12030091526922464947119557807817242889825259491370881198095751477331027446520178166375722964119863054548799114086329965145022993303073139821910930092984323 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.05977,
3.15781,
-0.22042
],
[
0.89778,
7.28111,
0.86324
],
[
3.85545,
3.7422,
2.77503
],
[
4.77734,
5.36214,
0.39177
],
[
0.03353,
9.09924,
8.90041
],
[
-0.00227,
8.77134,
6.10844
],
[
9.09184,
5.25804,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1163"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1882879806520503210121117 | 1882879806520503210121117540913459077960271097542104494975195752449879616272997808439485652735225725680932214433978487986785531838963360960447273123488995 | 2025-04-16T18:39:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.773382 | [
[
0.711593,
2.153709,
-1.36204
],
[
0.05784,
-0.179209,
0.330233
],
[
-1.409388,
4.040864,
3.272573
],
[
-1.55314,
-0.669605,
-3.437085
],
[
-1.28557,
1.184379,
-0.174357
],
[
-2.445172,
-3.005131,
2.210518
],
[
-1.7... | [] | null | null | null | null | null | null | 6.846172 | 2.792791 | null | CO_7686091734417976560214243 | 7686091734417976560214243611361385123860577552911096726777381506027555200064544626976478314046023373574408444462835139375455025066589053936479959158737869 | 5265298573999122266370774672145095647651153206564109009768713162733550056367991153510007463182294288603991534260771576205328296337608699573771404886064898 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.94545,
2.39262,
9.1601
],
[
1.14467,
7.28473,
0.1063
],
[
4.415,
3.52699,
2.64616
],
[
5.17098,
4.98564,
0.14607
],
[
0.25027,
9.14079,
8.15777
],
[
0.06453,
8.72517,
5.1279
],
[
8.79894,
4.8078,
8.68042
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7367"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1883533993502186456171792 | 188353399350218645617179222141663490406141278441431775621933692381912864236993324991472994497076830271105842737501782286067742166187160988974889351256554 | 2025-04-16T18:16:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.321385 | [
[
0.622991,
2.095804,
-2.788513
],
[
-2.502848,
1.540267,
0.027043
],
[
-0.941106,
-2.610968,
-2.116897
],
[
-2.635172,
4.055562,
-2.545215
],
[
0.090326,
-1.579122,
2.620094
],
[
0.185983,
-1.625686,
-0.132816
],
[
... | [] | null | null | null | null | null | null | 10.033008 | 3.018013 | null | CO_9024452709480434881872950 | 9024452709480434881872950804211903437020731228057630742765026979679546414395398491436319945189391212483463097004023449114374852906203978141322056600300467 | 6518458680914739901791764835478744457480707379916823414536096604777897298290172559539245026951651198162586845704762261779619184967248778967424657848406894 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.46602,
2.63872,
9.34761
],
[
0.49645,
7.29917,
1.01577
],
[
3.87211,
3.89647,
2.88574
],
[
4.7222,
5.16905,
0.16776
],
[
-0.24215,
9.11408,
8.91867
],
[
9.60451,
8.55228,
5.74883
],
[
8.75262,
5.30278,
-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_5978"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8452055037657400458184684 | 8452055037657400458184684634289080750859005494619675043212166299583853967395851944946209101167338702442353917998081346725746242048724094179743098716853460 | 2025-04-16T20:40:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.251682 | [
[
-2.233745,
-3.041241,
-0.720057
],
[
0.640534,
0.487416,
-0.410507
],
[
0.441395,
-1.494415,
-1.744429
],
[
4.213827,
-0.200082,
-0.131017
],
[
-2.959982,
1.298191,
-1.369077
],
[
1.418623,
1.110673,
1.823942
],
[
... | [] | null | null | null | null | null | null | 6.888741 | 2.796976 | null | CO_2871213333144483237980735 | 2871213333144483237980735700612973571964159709188027630819088976493368741580026243950718742384291780839850209717875814177552962105530741231204248784034534 | 1770616926225672324744529821804121622104787559615427754327661572353558834597415302335344026376494972340072813452919456112473638578157680127124521336773725 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17657,
3.39922,
-0.40907
],
[
0.64943,
7.71612,
0.67606
],
[
4.13152,
3.94524,
2.61674
],
[
4.9171,
5.39314,
0.01738
],
[
0.31451,
-0.34762,
9.08904
],
[
0.07346,
9.069,
5.61167
],
[
8.8335,
4.95383,
9.24... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6981"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8450954870445162121158333 | 8450954870445162121158333718061776908982102092293374885211881191975372450464004972743647202729970586149584534159765765751233312632736737082189098985913958 | 2025-04-16T16:32:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.293852 | [
[
-1.921073,
0.846573,
2.812457
],
[
3.16592,
-2.935755,
1.827505
],
[
2.288438,
-0.95695,
-2.183058
],
[
-0.274645,
-1.344884,
3.720494
],
[
0.565952,
0.886192,
-2.836168
],
[
-0.332562,
1.935368,
1.996089
],
[
-1.8... | [] | null | null | null | null | null | null | 7.656351 | 2.777473 | null | CO_1235333663603504044286461 | 12353336636035040442864612548856849623865450881858485045768179008685597089442662533413517657228837267583229842201634224675472418298128882739450500633469763 | 11274064511601571863062491998606752835313890262383135825339651618929367531374450210055065331778222188008868346640771783260026106405233042353246945670837987 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9849,
2.96557,
-0.3024
],
[
0.00092,
7.33012,
1.14207
],
[
3.86642,
3.79446,
2.92004
],
[
4.83123,
5.28497,
0.36495
],
[
-0.29224,
8.82859,
8.88971
],
[
9.56099,
8.58696,
5.63994
],
[
8.83773,
5.11738,
-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_5947"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8452360464533345936458196 | 8452360464533345936458196275663416093754527803956639747267688976540271187722416665724297845665332020486920018377461565822438002055153736433990544522527413 | 2025-04-16T20:22:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.869402 | [
[
-0.459461,
0.788138,
-4.056936
],
[
0.275319,
3.749837,
-2.236498
],
[
0.681459,
1.347046,
1.123777
],
[
0.063176,
5.039911,
-1.123078
],
[
0.483568,
-1.158338,
2.392233
],
[
-1.219747,
-1.491916,
-0.093351
],
[
2.... | [] | null | null | null | null | null | null | 7.058766 | 2.823909 | null | CO_6568457460059381598312624 | 6568457460059381598312624566925779913729671487689808638214824648984582929947627728497024891417243813111031740116279758246353832688409473419943510144819257 | 3082171889680979201962164199818112554457236731093612491423628155244767035184810247707443895600963005975061293880336560754898992049734305719474577989450508 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.93381,
2.94068,
9.18292
],
[
0.78951,
7.91121,
0.34157
],
[
4.26397,
4.48635,
2.51556
],
[
5.10785,
5.47257,
-0.32332
],
[
0.2212,
0.10556,
8.76701
],
[
0.17239,
9.30093,
5.30905
],
[
8.5801,
5.44878,
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_8067"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8452254075656441341150490 | 8452254075656441341150490970111805487678263598036607779312391504426600131435463333349702040896084905856321419498655355286266133161236035830342316712760539 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.979228 | [
[
-1.390164,
-0.855342,
3.305493
],
[
3.246889,
-4.074073,
2.074796
],
[
0.893101,
0.382669,
2.413859
],
[
-0.84677,
4.030896,
-0.554196
],
[
-3.015982,
1.317945,
-4.104185
],
[
-0.833931,
0.315784,
-0.178526
],
[
-0... | [] | null | null | null | null | null | null | 6.565632 | 2.912423 | null | CO_1337798128141379323986784 | 13377981281413793239867840199266565667372161046661125016689288896303965928825902160480368711370739371128221125611709731477381610293972886529466500759062818 | 1745840432250116634230877001470717503756344148815322779128956006709508110711038168022010809100230245272570626223249407215316444500973759819230596461095262 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21168,
3.41318,
-0.28088
],
[
0.59049,
7.50578,
0.91883
],
[
3.7787,
4.2536,
2.84774
],
[
4.77268,
5.35824,
0.20802
],
[
0.32546,
0.09075,
0.0164
],
[
-0.16532,
9.06133,
6.24876
],
[
8.9304,
5.49171,
-0.5... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6462"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8459753609367223743993995 | 8459753609367223743993995638821156142194292980274019051640172692315730799746018758285822052421521882605454595856157239381239079886346098147351163986337234 | 2025-04-16T18:06:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.018569 | [
[
0.892377,
0.736633,
-1.273368
],
[
-3.40624,
-0.138635,
-0.88835
],
[
-2.41878,
-1.347204,
0.050165
],
[
-0.513135,
-0.294258,
-0.161991
],
[
1.93719,
1.6333,
-0.042217
],
[
1.367238,
-2.314803,
-0.580757
],
[
4.13... | [] | null | null | null | null | null | null | 5.975885 | 2.518865 | null | CO_5790539236650383695974263 | 5790539236650383695974263145983192523366512536572137289295108822873245184288669650907647954924835052376009560478093600142022069880320155422249462286418335 | 6678269384275289984879081447088400706842371480645084478042255814564561159619768032673417908043762418597700134352305961846085589543094752313078801827521538 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96602,
3.34094,
-0.10888
],
[
0.7522,
7.4345,
1.33843
],
[
3.80669,
4.40297,
3.24769
],
[
4.71158,
5.56923,
0.55793
],
[
-0.26026,
-0.43839,
9.79877
],
[
-0.01566,
9.1967,
6.52766
],
[
8.71196,
5.64903,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6493"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8459238970020559575380429 | 8459238970020559575380429038194647061964683944370069751768037438313643146213756243676481244344186397511946307343554658584463548916743658626555976812820679 | 2025-04-16T15:43:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.869428 | [
[
3.279883,
-0.371837,
-0.373623
],
[
0.20234,
-0.817297,
3.971753
],
[
0.074009,
-2.117855,
0.567646
],
[
2.457302,
2.633015,
-4.631815
],
[
-0.91155,
-5.040806,
-2.384212
],
[
-5.137777,
-0.353824,
-1.281011
],
[
-... | [] | null | null | null | null | null | null | 7.001738 | 3.032177 | null | CO_4136848221695147442586644 | 4136848221695147442586644509903036090563769202975179258678222356459645272317230545428616089277714827435281372606122347083073358907545806287748490841387495 | 11170292745835090139498299650627203913935163017751420141648017894881929723809380786765904447406457035705556565306993151650707051047093872339691619197280351 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8848,
2.93368,
8.99549
],
[
1.12786,
7.6984,
0.04591
],
[
4.67901,
4.52308,
2.47958
],
[
5.25246,
5.81151,
-0.19995
],
[
0.33985,
-0.03517,
8.79187
],
[
0.44146,
8.94819,
5.34856
],
[
9.05027,
4.99158,
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_2621"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8475869337916407517547378 | 8475869337916407517547378600194247358350962447796762829508445677398411360865838119237462971559088233633259642973820370162974913562847075613485183359281454 | 2025-04-16T19:00:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.461555 | [
[
3.83199,
-1.306872,
-0.131155
],
[
1.401531,
-3.369421,
2.831318
],
[
-0.792309,
4.107404,
-1.154577
],
[
-3.782143,
0.861219,
-2.248139
],
[
1.987035,
2.35283,
1.270314
],
[
-0.78197,
-4.224635,
2.55263
],
[
2.763... | [] | null | null | null | null | null | null | 8.974272 | 3.087528 | null | CO_2209598928101754667298511 | 2209598928101754667298511434752346667171103370679142593942761301762762297892205178369801662044690287108016698795344343776322015720484083162604556223547375 | 8563219778331689971257127607510559350003274500748704404341484294229132606053193195149811178739558645081207739758074568595905542496137567525854900455284102 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00657,
2.86083,
0.10802
],
[
0.2977,
7.29703,
1.00771
],
[
3.98807,
3.57518,
3.15218
],
[
4.94751,
4.96497,
0.7559
],
[
9.42149,
8.95649,
8.70324
],
[
-0.05627,
8.71683,
6.31874
],
[
8.74723,
5.01503,
-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_1702"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8475554847059867430058640 | 8475554847059867430058640399176337143993222855597479265963478493920131362214358228687214997367566942489299145044583622399316394835810576359407520851070117 | 2025-04-16T18:25:21 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.687438 | [
[
1.7928,
-1.724855,
0.208405
],
[
1.391888,
4.33853,
1.44352
],
[
1.00289,
0.428934,
-1.815413
],
[
2.304158,
-3.970874,
2.506264
],
[
-1.194217,
-0.201964,
2.353686
],
[
0.697298,
-1.949512,
0.770445
],
[
-0.137194... | [] | null | null | null | null | null | null | 7.395662 | 3.104228 | null | CO_1127538967644697560659582 | 11275389676446975606595825908374247737991162838345462053801298815291198504135515313724787348053167123462663387554040888014586455168432550782873729962331589 | 947343455430988711422083623138078351170705553992476213642350775218399581657486638401744066574782254090218512250286893288850941215316318451333398903360547 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83317,
3.34285,
-0.19589
],
[
0.51814,
7.19949,
1.10939
],
[
3.70305,
3.70284,
2.97413
],
[
4.51145,
5.45039,
0.41646
],
[
-0.08107,
9.04796,
9.18927
],
[
-0.07096,
8.6323,
6.26436
],
[
8.71905,
5.55451,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2849"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8476685342167748936103939 | 8476685342167748936103939246691136578707513762852037894388793740552661274457146156583044742905766958801445571114307224341439280327049176101489809479235948 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.459994 | [
[
-0.411425,
1.097907,
5.963323
],
[
2.494594,
1.552873,
-2.542551
],
[
1.208234,
-0.85206,
-1.495741
],
[
0.941466,
2.479603,
-0.538905
],
[
0.464749,
1.762175,
-0.530723
],
[
2.354689,
3.735677,
2.130786
],
[
-0.69... | [] | null | null | null | null | null | null | 6.666248 | 2.50476 | null | CO_6774121372771954908187224 | 6774121372771954908187224701592551765198415773592952862198449529857791976083301634359208156622999854725979174179419145725982366355430868687144239857279331 | 4515098485103295934124868987237689287306604644422022041693643784145379868307853690199975696880862406097029364104582941104455047702081690089893640767331836 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0706,
3.05871,
9.36769
],
[
0.78102,
7.92025,
0.75476
],
[
4.27207,
4.2129,
2.82297
],
[
5.15051,
5.81412,
0.24573
],
[
0.32152,
-0.11648,
9.06731
],
[
0.01015,
8.83891,
5.68583
],
[
9.09147,
5.07037,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2110"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8477630409478564030263888 | 8477630409478564030263888573313929661340916569080644838864304182551067050374595695679767259614158505668798146231835504100887688953938119648011680244846942 | 2025-04-16T17:52:48 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.548585 | [
[
-3.374013,
-2.858513,
0.297214
],
[
-3.010922,
-1.777319,
2.442516
],
[
-1.074663,
-2.349041,
1.497993
],
[
2.638464,
-1.666555,
-0.15783
],
[
-1.24892,
2.497852,
-2.016697
],
[
0.480479,
-0.084245,
3.143476
],
[
1... | [] | null | null | null | null | null | null | 6.050841 | 2.67692 | null | CO_4760813122422084161745405 | 476081312242208416174540512518767820372747136238467602246405153664860736106451469312400315638218910697058300602318878719925072193674676750985533703958786 | 8154528280990148126465960979017651556238051120638084837602735953311360569806548133151264718244609843284018318344700895845717673929050247367062520018890860 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.26636,
3.30749,
9.22146
],
[
1.15587,
7.89466,
0.02779
],
[
4.59621,
4.23491,
2.60614
],
[
5.35478,
5.99706,
0.20611
],
[
0.82441,
-0.3024,
8.36768
],
[
0.20347,
8.88727,
5.07154
],
[
8.70622,
5.611,
8.53... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_70"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8477146528803155963074860 | 8477146528803155963074860714692444596871272272063755858712849077773914802154386741373807435054941949856198713879826957874989426505079374664487244065370923 | 2025-04-16T21:09:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.072385 | [
[
-2.488818,
1.96576,
-1.90306
],
[
1.711096,
-1.558521,
1.273651
],
[
0.27319,
-1.719548,
-2.077326
],
[
-1.693241,
-2.708987,
1.958035
],
[
2.405956,
-2.570955,
0.310773
],
[
-0.712394,
-0.484314,
-0.164084
],
[
-2... | [] | null | null | null | null | null | null | 8.721592 | 2.961493 | null | CO_9183865977985407103589513 | 9183865977985407103589513977165836774131680061839454607535147451951401322529918570997750598472308435717158763885195471324107822408647973419711821186752852 | 9064018342518258503971699294994487181692674136231360831153661927167670549871369744602637761461806572932412145427946980721579408052278513386846922903692929 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.6042,
3.33722,
-0.38694
],
[
1.23235,
7.58335,
0.0628
],
[
4.48154,
4.31476,
2.79685
],
[
5.50857,
5.69802,
0.22102
],
[
0.28957,
-0.39142,
8.59553
],
[
-0.00587,
8.71995,
5.38638
],
[
9.1497,
4.86829,
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_4330"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8479470344876035757518705 | 8479470344876035757518705073795533755418351026676221250302145615174011626546878276817029628976622230722314709271845703523192055959094195850289407533632751 | 2025-04-16T17:45:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.207392 | [
[
-0.157593,
-0.502414,
1.782423
],
[
1.167814,
-0.786582,
-0.607187
],
[
-1.960507,
-1.200656,
-2.214279
],
[
-1.24762,
2.294515,
2.608329
],
[
0.881983,
0.929096,
-4.806935
],
[
-0.396394,
2.832895,
2.65342
],
[
3.... | [] | null | null | null | null | null | null | 7.762192 | 2.868096 | null | CO_6682555942117957222750294 | 6682555942117957222750294780858737201944539952835861209616892167302245934977701134421381673652207757427260699457307805071178595129696798315041351661344088 | 690123052489995956925957235057613867819322887349134818160738475169327294080418123093873443377128722776043647914904677993789282749215180728639922985893090 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77998,
2.62057,
9.19488
],
[
0.3667,
7.40338,
0.96014
],
[
4.11638,
4.34835,
2.73749
],
[
5.00841,
5.46235,
-0.06228
],
[
9.4176,
-0.58397,
9.46133
],
[
-0.03756,
8.78893,
6.28659
],
[
8.33785,
4.89668,
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_538"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8464857227048733169531754 | 8464857227048733169531754460269579184122875005955154405697310493607295818525974824595464613940289173721887489752273545221586052136234596749998190426069128 | 2025-04-16T19:03:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.407203 | [
[
-1.219854,
4.999355,
-4.396473
],
[
2.969427,
2.91933,
1.322384
],
[
1.638243,
2.099776,
-1.674689
],
[
3.352528,
-1.400298,
-0.065244
],
[
-2.185642,
-1.377935,
-0.061338
],
[
0.378137,
-1.518381,
-2.332338
],
[
-... | [] | null | null | null | null | null | null | 6.768351 | 2.557165 | null | CO_8656807421805411568302424 | 8656807421805411568302424332239621319340627087542307223926284776190597962463559753633055488292248939322944434315774830733218150290430931091915217988167491 | 9021228612696506814109229229848437118672565003233881937336954224420757434512209036224357095617732038410065080598072239238857404225179229566544141725962772 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.28509,
3.30862,
-0.33494
],
[
0.76887,
7.48713,
0.62397
],
[
4.27533,
4.01644,
2.85135
],
[
4.9388,
5.64362,
0.27593
],
[
0.34667,
-0.25261,
9.08865
],
[
0.26584,
8.79576,
5.73633
],
[
8.87344,
5.03236,
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_9359"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8455139046792361681707853 | 8455139046792361681707853700870959530761085416522167796883799471269787600274775095615089133401213568443413470914575135320107062094477152374082844844622335 | 2025-04-16T18:52:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.648518 | [
[
-2.184762,
1.739692,
3.109082
],
[
-0.584639,
1.788194,
-1.296371
],
[
2.373874,
2.110033,
3.855157
],
[
3.007222,
-0.453247,
-0.466067
],
[
-1.514439,
-1.099818,
-1.92787
],
[
-0.252521,
-2.051014,
0.489677
],
[
0... | [] | null | null | null | null | null | null | 5.887618 | 2.645941 | null | CO_1870996281217981948694667 | 1870996281217981948694667794174182126534897382472772230821299253896933135100670713067136434906917518395869185180543486094602167311895024094286699214373019 | 10765307143429057232412537770377334421166279085204183495152809143638634025768113871474785043200322854064640161052756208381282714170363992743494027544174202 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2345,
2.87041,
8.77699
],
[
1.5004,
7.65003,
0.03564
],
[
4.49926,
4.15461,
2.44281
],
[
5.44501,
5.68307,
-0.12084
],
[
0.5818,
-0.12486,
8.56396
],
[
0.5026,
9.00905,
5.13731
],
[
9.30559,
4.90685,
8.38... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_146"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8455389884594066826801399 | 8455389884594066826801399552272472624876238110770749744753215400742508631202489849810381501375296867293448476009709546107589266784752640936913827360731751 | 2025-04-16T20:08:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.892378 | [
[
-1.192167,
-1.883639,
2.948044
],
[
0.760216,
1.86278,
-1.956541
],
[
-1.368288,
-0.715456,
-0.598034
],
[
-1.12738,
-1.338982,
-1.11165
],
[
0.360837,
-3.371153,
-3.143073
],
[
2.397439,
4.297033,
0.955668
],
[
-0... | [] | null | null | null | null | null | null | 7.39739 | 3.053621 | null | CO_1025845877363658229418701 | 10258458773636582294187013911856457514109679716362939265137261487392198326273108902235111412154398073862476324089439302464806001610343345209723132210499344 | 1778658167466298740787427145602072099952177980187090250210908406322732948801126616045840527524800791209936431504438368480830090968557787357958415822809082 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.80442,
3.33646,
9.13046
],
[
0.72286,
8.05941,
0.20735
],
[
4.13615,
4.51615,
2.79217
],
[
5.12619,
5.86837,
0.1834
],
[
0.08385,
0.04997,
8.83292
],
[
0.13337,
9.00349,
5.46094
],
[
8.59917,
5.42778,
8.4... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5555"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8462188715495285361822964 | 8462188715495285361822964654654439717680920118719978059380209499690731112035952252128742090787609865347062585854629251539864728549877486295415199156597929 | 2025-04-17T18:06:06 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.997651 | [
[
-0.935209,
4.906215,
-0.104105
],
[
-3.779249,
-4.434599,
0.269531
],
[
-1.481705,
0.144406,
-3.309895
],
[
-0.259861,
-3.413465,
2.769286
],
[
0.752474,
-0.705435,
-0.656431
],
[
-1.371578,
-3.843373,
0.055838
],
[
... | [] | null | null | null | null | null | null | 7.965224 | 3.344917 | null | CO_1038862495709746339204922 | 10388624957097463392049221093916257918810982297349353241223212973125041948537231515605117756123467313370174397705685871074765476185180125240576336956166113 | 13076844516209324682585712115660529552183315135171231194543120928651292418385768311651547934533287984444044688536053098579269435961908966057390708812252148 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99142,
2.99125,
-0.24466
],
[
0.33358,
7.47745,
1.09091
],
[
3.93914,
3.98083,
3.00625
],
[
4.78584,
5.59543,
0.37994
],
[
-0.29254,
9.23854,
8.98925
],
[
-0.06912,
9.08513,
6.00488
],
[
8.74969,
5.18155,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4646"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8463958409426942988427422 | 8463958409426942988427422515251082445391272675685072623560647318606489180529231382927703944172616474386781376934619873493929563848846483836971472485575828 | 2025-04-16T16:08:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.30268 | [
[
2.822651,
-2.210231,
2.689003
],
[
2.909641,
-0.933724,
1.697142
],
[
1.112234,
2.15422,
-0.707426
],
[
4.198362,
1.092969,
-2.696122
],
[
1.585669,
2.116353,
1.329744
],
[
1.509527,
1.65037,
-0.722444
],
[
-0.0275... | [] | null | null | null | null | null | null | 6.517253 | 2.902806 | null | CO_8163376213447755430508833 | 8163376213447755430508833417958144948651977388136895952907454328752545904847672159533869985747576695723193793183580682733413005139310469226866521508358093 | 872346330789517196546706250197570182428602439846006984305264181546038828892889655143483211749312850755838722735036052277026055022147080369645054794204354 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.62799,
2.78337,
9.37048
],
[
0.83112,
7.55925,
0.71768
],
[
4.15236,
3.8957,
2.71595
],
[
4.90617,
5.58922,
0.25853
],
[
-0.0614,
-0.47031,
9.32303
],
[
0.1826,
8.75633,
5.96495
],
[
9.10362,
5.48685,
-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_3362"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8463250273570355518386668 | 8463250273570355518386668223335746740291467469394897098780073820085886515929359995611971782459833465195584000058129993442943826913226128417265490335274841 | 2025-04-16T18:52:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.96434 | [
[
1.560152,
-0.855239,
1.53417
],
[
-1.276805,
-2.285435,
-3.159025
],
[
-2.231562,
-0.216298,
2.171496
],
[
0.48032,
0.102816,
-3.629236
],
[
0.328953,
-0.847369,
1.985846
],
[
1.042692,
-3.740292,
-1.044313
],
[
1.... | [] | null | null | null | null | null | null | 6.079091 | 2.852304 | null | CO_4597083353664230427562898 | 4597083353664230427562898377950890325480601949614908352252837960585144972636910935160108847049761538224843092805665331261974232254999233316515057393999342 | 4976902701777484086316299373402833354722106078297597684205632218162732363227198185030807164881671056130075237587656296307832020765577018631910017058250402 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.30287,
2.8968,
9.2538
],
[
1.57767,
7.66786,
0.32857
],
[
4.63832,
4.19037,
2.41265
],
[
5.72527,
5.61139,
0.0655
],
[
0.61759,
9.20269,
7.87161
],
[
0.09584,
8.70588,
5.17122
],
[
9.17845,
5.00758,
8.533... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3260"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8462753242475497854961920 | 8462753242475497854961920283658473550648828784259764172948485134656919266055787029280851111511352058847185330616837130806374408847145633379387273146556805 | 2025-04-16T18:54:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.030753 | [
[
2.874327,
5.085288,
-5.107095
],
[
0.973806,
1.34618,
0.681804
],
[
-2.710271,
3.061742,
0.065159
],
[
0.360316,
2.036741,
0.578453
],
[
2.722485,
0.531152,
5.914741
],
[
0.927557,
-0.946242,
-4.565142
],
[
-1.0458... | [] | null | null | null | null | null | null | 7.759145 | 2.768332 | null | CO_7878090402255451513312498 | 7878090402255451513312498851218255216045239353105339639284015779538245321696251858084933349475246143628133801767088917559634015382419847115418993643696625 | 6539592054750663273535723309101034511348927851617836925035475999638875393080768469791721681694251086328251403702140732468895235887178159516601982876406294 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.57192,
2.99334,
-0.18803
],
[
0.9089,
7.1516,
0.70857
],
[
4.49376,
3.91992,
2.78751
],
[
5.37387,
5.43138,
0.36879
],
[
-0.02467,
9.01179,
8.78866
],
[
0.06635,
8.84544,
6.01624
],
[
9.05528,
4.4631,
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_5780"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8467463654625047589923264 | 8467463654625047589923264171231511670219435135355518923311746283124378985154307951727469134983925084704539258979595910687246868130638755125416225295180728 | 2025-04-16T16:46:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.323578 | [
[
-2.266409,
0.7905,
-1.709809
],
[
-3.761245,
0.396088,
-2.540881
],
[
0.138025,
1.617188,
1.01188
],
[
0.532121,
0.956124,
1.721997
],
[
0.819543,
-2.650391,
-0.162768
],
[
-0.536522,
3.647225,
1.317285
],
[
3.7988... | [] | null | null | null | null | null | null | 7.324215 | 3.031523 | null | CO_8677904950741301603912534 | 8677904950741301603912534090235167079790098333910746938058829319137549099485835189393794182592027047671366287742208577458751205358630864851293366536972661 | 10514203902363861870412945529525087691817157246388676684721371166036229061553346368138418463394795991267027828110211984728512554982649977033294746572870853 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.99538,
3.13573,
-0.08225
],
[
0.50153,
7.05623,
1.19014
],
[
3.70896,
3.98368,
2.9879
],
[
4.46817,
5.40555,
0.2482
],
[
-0.18147,
9.06845,
9.33843
],
[
9.60903,
8.42535,
6.04863
],
[
8.56286,
5.3596,
-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_2876"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8467269635994446029722050 | 8467269635994446029722050389704196388451248472732099198890935788683331318966661869585409192978498629938959387142590586001368431522050638860418047052910493 | 2025-04-17T18:16:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.729261 | [
[
-0.540472,
1.148838,
2.178517
],
[
0.636123,
1.959337,
-0.428518
],
[
-3.349742,
1.651632,
-3.841837
],
[
-2.993788,
-3.678888,
0.583432
],
[
1.592253,
0.729079,
-0.986699
],
[
-1.187104,
1.911698,
-3.774167
],
[
1... | [] | null | null | null | null | null | null | 6.903362 | 2.879606 | null | CO_1609197167788813283800737 | 1609197167788813283800737432110598027997336102976109333649435359872462395142733882069157584000896086331651137160505975114689785449542432628892128077398157 | 9211591733163472646505529999502721092128643665335934591777937235826801188442318481584996811352367090823384638445974346631919198125117432624951899503485555 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.91277,
3.41395,
-0.47445
],
[
1.41966,
7.55425,
0.53709
],
[
4.75473,
4.19821,
2.91445
],
[
5.61124,
5.56428,
0.16331
],
[
0.42978,
9.20582,
8.63985
],
[
0.43348,
8.75916,
5.89272
],
[
9.03091,
5.31497,
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_6927"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8466912802896256739699258 | 8466912802896256739699258650931637239930908663051654972476607269110879042060230281630975683148621761925151224220253422625799348153867229042804338374746995 | 2025-04-16T17:18:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.549383 | [
[
-1.502473,
1.776074,
1.623076
],
[
1.207767,
-2.711834,
-0.180589
],
[
-2.577271,
-0.745951,
-1.703124
],
[
-2.615814,
-0.451761,
4.435886
],
[
-0.135933,
1.738841,
-3.953262
],
[
0.172298,
-0.005269,
-3.605345
],
[
... | [] | null | null | null | null | null | null | 7.892828 | 2.969228 | null | CO_3295966030085580580147447 | 3295966030085580580147447125983157653071098574272783652148608838639344461720306341028511323334211464413277433136783424370429177594655654200860200837054159 | 6890925411411870281607113649458838636355032042318157993003957678023752190734998510608003575623693115410515268435413973897354951944107699988387945499891905 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.98216,
3.8949,
-0.49812
],
[
0.9099,
8.32096,
0.40371
],
[
4.42728,
4.76734,
2.55136
],
[
5.67829,
6.11835,
0.01499
],
[
-0.15339,
0.16358,
9.06262
],
[
0.17959,
-0.34294,
6.17347
],
[
9.21755,
5.51592,
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_8657"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8465097187252148563000681 | 8465097187252148563000681284117538025630748529765110835688361859554770760075271678986095377378704730040625454178634602857259297408533073620875494204506899 | 2025-04-16T18:43:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.631092 | [
[
-1.86591,
2.224156,
4.772023
],
[
-0.145545,
0.68857,
-0.493818
],
[
-1.537142,
1.872104,
-2.558727
],
[
-1.551831,
1.667323,
-0.076473
],
[
3.915758,
-3.789214,
3.027552
],
[
-1.911161,
0.080762,
-0.880494
],
[
1.... | [] | null | null | null | null | null | null | 6.267881 | 3.158404 | null | CO_4007324625783097548491959 | 4007324625783097548491959608972125870523367600680088006975851231985080024595412257634966467881702335928615850747349535352414261849149752743627128480258187 | 3565338508389728203941518107757448266395759559625428950457980035940240505058378419533324701588249287672074121583660953095107383108300684781571768235628418 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47869,
3.2711,
9.15528
],
[
0.97707,
8.21921,
0.52736
],
[
4.3744,
4.12448,
2.55941
],
[
5.4017,
5.89637,
0.2166
],
[
0.19687,
0.05722,
8.80032
],
[
0.35242,
9.12086,
5.58412
],
[
9.13431,
5.4153,
8.77192... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6163"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8469881267962548524266096 | 8469881267962548524266096394089966161961813811090706306903335107113852525120905540571007731716095817962734424418879544903210796710419662263437538552508783 | 2025-04-16T18:45:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.381009 | [
[
-0.183987,
2.811636,
2.104051
],
[
-0.973301,
-1.684757,
-6.671102
],
[
-2.473174,
0.78662,
-0.525555
],
[
2.445609,
-2.153707,
5.72378
],
[
0.245828,
0.094195,
-0.06921
],
[
-4.729102,
3.950967,
-0.549926
],
[
0.9... | [] | null | null | null | null | null | null | 6.949052 | 2.572644 | null | CO_9338200780743086434922912 | 9338200780743086434922912916360426754633529446867418587312395518426033984435368641827836000081615197454414489728926220674051960638035763893765720391034604 | 10788533108168399549919642130014199266022872079686698579675095118547621464504530064651302798029279638433257816365098430340133593738256234097631437475319702 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.75945,
3.17428,
-0.13312
],
[
-0.07351,
7.73781,
1.95699
],
[
3.72155,
3.972,
3.04716
],
[
4.56497,
5.39989,
0.31709
],
[
0.08648,
0.06231,
0.21189
],
[
-0.00609,
8.66222,
6.68281
],
[
8.65946,
5.53191,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1061"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8469598443296146584659431 | 8469598443296146584659431361284296771656296065825338423288850273785586550293359163670870812862524496755868775656192470765880266887547748538901557309734716 | 2025-04-16T15:44:09 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.51991 | [
[
6.067974,
-1.435442,
0.115698
],
[
1.902426,
-5.330011,
0.158075
],
[
0.638124,
-0.589682,
-0.090298
],
[
-0.549209,
-0.753222,
2.753923
],
[
1.927743,
0.148509,
-4.603381
],
[
1.292373,
-6.903181,
-1.118236
],
[
1... | [] | null | null | null | null | null | null | 8.78759 | 3.099192 | null | CO_2113234980446773973263324 | 2113234980446773973263324676704897108923090938774497004455925210151884874116239736331728293054381150192742440921184098834071683484043973468496374836425373 | 10238250222618256745760554952694251661293387559019213010818419287819635660841059031463098607199956481733300361731065113439452060682812800578937954323670476 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21796,
3.10132,
-0.23223
],
[
0.75665,
7.36523,
1.2332
],
[
4.26385,
4.12308,
2.77059
],
[
5.0301,
5.28469,
0.13867
],
[
0.08511,
9.12537,
9.24746
],
[
0.15033,
8.72598,
6.35916
],
[
9.06475,
5.34937,
-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_1793"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8474053406308490047014001 | 8474053406308490047014001505392150056892515223495329469315296403221449240726698732913134641438755093341019496073030082688437694858354610268165133232631396 | 2025-04-16T18:54:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.38152 | [
[
-1.5897,
0.298874,
1.889769
],
[
0.774066,
1.097132,
2.65803
],
[
-0.592593,
-1.330191,
2.70665
],
[
1.185334,
0.876674,
0.180947
],
[
-0.309244,
-0.913505,
-3.076179
],
[
-1.895072,
1.939141,
-0.001683
],
[
0.3495... | [] | null | null | null | null | null | null | 7.200297 | 2.84911 | null | CO_3448349874372768419213069 | 3448349874372768419213069235001011913199683361480805317965783745996828522062210820243855527805968639256133477627866843865052099318453795864306645430472140 | 7628619418658285309616307435247100269836518202545460618902000356028350892639333080838350894616366835328157857759387285209081415650346269647222584123792104 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44649,
4.09275,
-0.34699
],
[
1.35369,
8.01015,
0.169
],
[
4.18186,
4.53429,
2.72639
],
[
5.15631,
6.17923,
0.49079
],
[
0.62433,
0.30756,
9.00745
],
[
0.16464,
-0.33525,
6.0125
],
[
8.99313,
5.70703,
8.9... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8705"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8474390994899066455069168 | 8474390994899066455069168346285448514177867004191671290186872557421163220740466540812535812778352365132834047096382366310740547684510995974076764584493956 | 2025-04-16T15:42:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.787513 | [
[
0.414776,
4.388419,
-2.75034
],
[
-0.864441,
2.014921,
2.662414
],
[
2.767476,
-0.128658,
1.795821
],
[
3.186433,
-2.437512,
3.023678
],
[
1.574548,
-1.354559,
-2.319783
],
[
2.193953,
1.987475,
5.522558
],
[
-1.35... | [] | null | null | null | null | null | null | 7.365289 | 3.114832 | null | CO_1272507950268034931853261 | 12725079502680349318532611867517117459947958627662498907209744111960903507932051309488440653535813423580895818415345120984181704324412764417124121348690971 | 9237113294941524361313712966877734029480904206428494549357173632298163203818949571820504672052012802718670727396241783527393553916713715988696603682024923 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.73969,
2.40179,
9.11706
],
[
1.00039,
7.2094,
0.33411
],
[
4.13985,
3.8256,
2.67163
],
[
5.06419,
5.24108,
0.23236
],
[
0.02482,
9.13016,
8.37589
],
[
-0.15101,
8.65919,
5.3875
],
[
8.849,
4.63265,
8.6893... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6326"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8478699001485604964410129 | 847869900148560496441012910243015283137956397574844478383733171643257961695655361399920983063288584213112290355987139923108425185713657762987609922009486 | 2025-04-16T16:08:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.380782 | [
[
0.232399,
6.040873,
0.089832
],
[
-2.541537,
-2.814425,
2.688556
],
[
0.26759,
0.030286,
0.75183
],
[
1.504493,
-3.253596,
-0.563961
],
[
-1.738472,
1.741093,
-4.280789
],
[
1.110304,
-0.304873,
-3.777148
],
[
-0.9... | [] | null | null | null | null | null | null | 7.980346 | 3.188031 | null | CO_5233073212716329466469979 | 5233073212716329466469979201720212394147138686130090621683891844258017067239801659534962900974795865764861326506911206631486278318654198621815299558664491 | 860381797663550874046076806411527716004313870599756071830689482876243277106808012750013626192020464995201088137194305482847070873103569448276487680925575 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.21987,
3.38116,
-0.04135
],
[
0.91605,
7.58807,
0.95079
],
[
3.95946,
4.096,
2.84859
],
[
4.82559,
5.67325,
0.21774
],
[
0.46428,
-0.38225,
9.68707
],
[
-0.11443,
8.90274,
6.32614
],
[
8.92879,
5.72079,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7210"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8478314473773934917102339 | 8478314473773934917102339838058468830310472917834505137155499810269011420979716636600490810470826544353737311915152233452794915296061690030529371556520024 | 2025-04-16T16:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.993072 | [
[
-3.757062,
6.180084,
4.811727
],
[
-2.114746,
-0.259301,
-0.340844
],
[
-1.886658,
-2.463365,
-3.80523
],
[
2.807957,
1.685013,
3.209651
],
[
1.099039,
-0.09083,
0.934484
],
[
-0.350357,
0.908473,
0.950334
],
[
-1.... | [] | null | null | null | null | null | null | 8.686868 | 2.924747 | null | CO_4979509001707567499490934 | 4979509001707567499490934105491830611236855683225726386186545158185796751769910988257047364957313440495390047252410529777156236132903924964030589201841951 | 9667002615795939518451234006452472807827723450136448598558079983478660494434413747544797277344496829470779022999552871563954957393445564971807015067119418 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.39669,
2.8489,
-0.08941
],
[
0.92823,
7.24673,
1.20331
],
[
4.26856,
3.72218,
2.87077
],
[
5.04576,
5.14754,
0.39918
],
[
0.13963,
9.06178,
9.07457
],
[
0.00392,
8.71566,
6.35188
],
[
9.07524,
5.23977,
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_8328"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_8475223462504086482888530 | 8475223462504086482888530524212287377098825971898159106384545308658754740493788755854369037331970495993789362050574323911048948905587401686757693607324401 | 2025-04-16T18:16:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.121553 | [
[
-2.175084,
-1.537038,
0.73219
],
[
-2.58556,
-1.848499,
-1.312891
],
[
1.615751,
-2.921339,
1.673651
],
[
4.136785,
-0.923664,
1.460411
],
[
-2.795736,
0.124606,
0.485857
],
[
-6.428602,
0.399561,
-3.550014
],
[
-0... | [] | null | null | null | null | null | null | 7.354534 | 3.13716 | null | CO_8816247641742297713717753 | 8816247641742297713717753884567327171522205067947291195195581411318544324887346216484351400256811000217831492548943467575181431500282661463376861370972802 | 6301333008277443390853280482814604968260645877870242044816021623166585059842477035992540963387530708589076470333496941209760531777363906480175648450635042 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77004,
3.39656,
-0.10926
],
[
0.06567,
7.56937,
1.73645
],
[
3.50432,
4.09852,
3.02909
],
[
4.40936,
5.5246,
0.54404
],
[
0.12827,
0.21789,
0.16008
],
[
-0.06411,
8.94442,
6.8759
],
[
8.43428,
5.72319,
-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_1040"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1885303310432871227373259 | 1885303310432871227373259608295553246351525325962571816021735609707923543248526708724368349383156943911314031080999735581984231239593593490234819563519107 | 2025-04-16T20:46:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.260945 | [
[
0.601157,
-2.410391,
0.625549
],
[
1.295164,
-1.323144,
0.947398
],
[
-1.695168,
1.079299,
-0.346614
],
[
-2.1628,
-1.129437,
-0.175865
],
[
1.776809,
-2.054328,
-0.756156
],
[
-4.2294,
-2.920756,
-0.02383
],
[
0.6... | [] | null | null | null | null | null | null | 5.862913 | 2.739299 | null | CO_5620789233291310410610683 | 562078923329131041061068333307621605913638393588893351760438131223662386036183019443630315514200019213408675602125381665448053425683504740760973473226 | 9504161820953614484860577147433309980567582877958514050271000382302835972521638287414865256351540475890311356572577566955675096022466827100294362131179222 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08848,
2.58018,
9.44875
],
[
0.85458,
7.12591,
0.93079
],
[
4.23335,
3.70654,
2.6655
],
[
5.01995,
5.1654,
0.14103
],
[
0.13982,
8.84488,
8.92507
],
[
0.14971,
8.83192,
5.96394
],
[
8.71554,
4.77749,
9.04... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4837"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1886381313556343768837004 | 18863813135563437688370043919820220258031886882440102527006515852483491384677097865568243511214936288242035799476859709486373825699562696301872539634335 | 2025-04-16T22:03:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.207529 | [
[
-1.272623,
3.986583,
-0.896208
],
[
2.736029,
6.307118,
-0.922267
],
[
-4.079539,
-0.156159,
-2.020919
],
[
2.479683,
-0.128921,
1.834518
],
[
-0.056334,
0.111612,
4.657614
],
[
-2.277228,
-1.587058,
5.374202
],
[
... | [] | null | null | null | null | null | null | 7.151139 | 2.975995 | null | CO_6091889724708900240876181 | 6091889724708900240876181495896804365831308229832527450387124125721882373436544769781694385562214920087485975307274439976710480037492725623387401081787920 | 13178880425203593648748710992339505849931534439173286229148037262638062936340873819188909084032134613690472679083246762405658471777295929746325687274400177 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.29158,
3.07668,
9.18956
],
[
1.01871,
7.81316,
0.42986
],
[
4.65466,
4.19691,
2.67393
],
[
5.52836,
6.0227,
0.1672
],
[
0.27725,
-0.1914,
8.71081
],
[
0.22115,
9.0063,
5.15704
],
[
9.1648,
5.1501,
8.59193... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2580"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1887890738570087343688137 | 1887890738570087343688137105225614667994453799264248225868368038351157732564300840891388069390227292093611204460491373941256493510569350553339757296489928 | 2025-04-16T20:28:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.048617 | [
[
-1.244376,
1.892586,
-0.895781
],
[
1.34224,
-1.104529,
0.039754
],
[
3.010297,
-1.202143,
0.645897
],
[
-1.574651,
-0.023701,
-0.781371
],
[
1.310491,
2.206801,
2.811616
],
[
-3.351126,
0.582608,
0.036425
],
[
1.8... | [] | null | null | null | null | null | null | 9.378874 | 2.957626 | null | CO_1121722202923018308454888 | 1121722202923018308454888361601974608101003013352431941824605681613924626507691180762269721040693793902339126509038125220514966013720204042714230662530885 | 7404864799110586079623508997966915965517901744703124390654117521506078326768805013918144838109425029101340735333223625228346099324894668669984201973925642 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83544,
3.5332,
0.1037
],
[
0.18784,
7.72857,
1.30228
],
[
3.48403,
4.33488,
2.88218
],
[
4.40435,
5.71319,
0.41106
],
[
9.90286,
0.01428,
-0.31174
],
[
-0.09283,
8.80729,
6.68594
],
[
8.48765,
5.89096,
-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_1002"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1887690248899698516845664 | 1887690248899698516845664278298945812863856612289509662362659292905704944650491678349248911865399392910087092410178649723078678189942064664439150849316805 | 2025-04-16T18:54:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.916171 | [
[
3.053272,
-1.550987,
1.42616
],
[
1.731404,
-0.082372,
-0.991756
],
[
-4.448074,
2.946007,
2.404771
],
[
0.905702,
-1.442905,
2.019607
],
[
-1.00713,
2.585443,
-0.158302
],
[
-2.637961,
-0.132422,
-0.681745
],
[
-2... | [] | null | null | null | null | null | null | 8.106868 | 2.795033 | null | CO_1026599551536556764554907 | 10265995515365567645549073987021327209768513264482931611708585021872133289895440945488777373911364869416298566117465002673120628401229158636793498381794652 | 6141879422387847497702936650150124408382543593161858206443718570637056310465154701131401687199691746331136804757395092954818003331398589838976345229573236 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06592,
3.28738,
9.37226
],
[
1.26612,
8.03023,
0.50466
],
[
4.18229,
4.25684,
2.83698
],
[
5.24415,
5.94744,
0.39467
],
[
0.18387,
-0.34293,
8.70585
],
[
0.46177,
-0.30844,
5.85425
],
[
9.04253,
5.52329,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1465"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1890565009684942377152931 | 1890565009684942377152931092243324477685387861609186485102845490848765042793194378231955540769456278248571163511172566050699764294651506595695382875135465 | 2025-04-16T17:49:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.229246 | [
[
-1.641546,
1.179914,
3.87187
],
[
1.668305,
-3.815375,
1.149445
],
[
1.341253,
-2.405833,
1.130558
],
[
-1.480126,
-0.364952,
1.332366
],
[
0.981469,
-1.874085,
1.894039
],
[
0.587613,
-1.886087,
-1.429848
],
[
2.4... | [] | null | null | null | null | null | null | 7.561369 | 2.977575 | null | CO_1279579827266370427527809 | 12795798272663704275278098451456396948983820263639329291830014811469142528248392066428953060354817827659616039135959373717180481273209884366625947825929296 | 4499225594598129731667614984331110199179966566334583900026615132053359862289221960052796915546954411654308207041366889060514752187860602755375266247085461 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17901,
2.94251,
8.98585
],
[
1.20097,
7.66104,
0.21707
],
[
4.3058,
4.52227,
2.51843
],
[
5.27735,
5.66988,
-0.30923
],
[
0.54995,
-0.24523,
8.63604
],
[
0.37847,
8.93243,
5.21811
],
[
8.82489,
5.21362,
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_2638"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1893873862245784296243260 | 1893873862245784296243260464586085185579910325129586997598732654261633670042703247211578614142563181693217584637090775465169234014219693009932626271969510 | 2025-04-16T15:23:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.348021 | [
[
1.5424,
-2.270499,
-0.883536
],
[
-3.507336,
1.903145,
0.903041
],
[
-3.221964,
0.140739,
2.029311
],
[
-1.06128,
0.8565,
1.336086
],
[
0.387638,
0.201381,
-1.775157
],
[
3.254879,
0.001007,
-1.721402
],
[
-0.18209... | [] | null | null | null | null | null | null | 5.457413 | 2.762141 | null | CO_5472679400154156557736822 | 5472679400154156557736822149791257695255220339411846859055661275530182916448026042098572154053075048397119335644911866298535343881569319755226628932762523 | 2254615913279345191096282376420724706816365136315014140723961511136383846086732977750477735969488848870065281512027362022460200001188526341176392283928166 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.55255,
2.74097,
9.42705
],
[
0.67885,
7.50386,
0.90412
],
[
3.88016,
3.97786,
2.64042
],
[
4.41933,
5.21391,
-0.14569
],
[
9.5051,
9.14492,
8.60041
],
[
-0.21206,
8.79807,
6.03559
],
[
8.32124,
5.09269,
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_6002"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1891942305643390494676148 | 1891942305643390494676148287542138962655460276838277212318924929225655676403317736651828016275035030923078422459063557971774673007169846314528281991024176 | 2025-04-16T16:29:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.842715 | [
[
-4.010935,
-2.674434,
-0.625296
],
[
0.080643,
0.126064,
-0.003707
],
[
1.116723,
2.979073,
-0.871946
],
[
2.555439,
-0.687787,
-2.528358
],
[
-0.124875,
-0.60059,
-2.143311
],
[
0.088076,
5.092572,
-0.468385
],
[
... | [] | null | null | null | null | null | null | 6.284546 | 2.74444 | null | CO_3948264060007282367699699 | 3948264060007282367699699325891964168676566922055580644350573865191773906894962190682066582826195676755020597134994055882102680749415816282006264799511432 | 12141052501260885098626977573355669295712193585699063496293200264839192239012918738110983850466222997674118797458650559309878657947770571089709168362815053 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44929,
3.37671,
-0.35644
],
[
1.03936,
7.2092,
0.84965
],
[
4.2333,
4.06896,
2.86011
],
[
5.11744,
5.38514,
0.26629
],
[
0.36925,
9.13918,
9.03048
],
[
0.1339,
8.66164,
6.03092
],
[
8.91625,
5.08677,
8.93... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_283"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1897212701055596170415902 | 189721270105559617041590263032078589034174992713785951228319594008849639758809052256875087108333563171783983819321087784324742165574875210173388878604194 | 2025-04-16T20:51:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.838179 | [
[
2.364179,
-4.258863,
-0.310202
],
[
3.24524,
-5.528515,
4.012411
],
[
1.976232,
-1.772694,
-0.09167
],
[
2.813759,
3.004486,
-1.900193
],
[
4.989201,
-6.265455,
-2.333095
],
[
1.218746,
4.698063,
5.371474
],
[
0.87... | [] | null | null | null | null | null | null | 9.866594 | 3.322811 | null | CO_8856316295384773855926464 | 8856316295384773855926464671971288266207579417512033056732809682513038705871825858820689126246334400398331191260406397645760120205582985180978664072998641 | 6215889265118918825073283123123590640273724210982769946856122179863519717407610909844579759758372440823932475838207792663682523178978024890765490689099876 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01483,
3.59312,
-0.41131
],
[
0.1521,
7.83451,
0.94938
],
[
3.85768,
4.09352,
2.69388
],
[
4.76467,
5.57552,
-0.04053
],
[
9.55945,
-0.10219,
9.15888
],
[
-0.02419,
9.0564,
6.11708
],
[
8.24401,
5.21844,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7668"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1899271728581323842919639 | 1899271728581323842919639259836447386584813696385355583585471889697943609744245883227966572045011681344457872973615103427265703231193082788646811554834804 | 2025-04-16T15:14:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.120282 | [
[
1.067504,
-0.160672,
-1.393096
],
[
0.320147,
-0.28189,
-0.099281
],
[
-1.738629,
-0.822184,
3.765444
],
[
-2.443244,
1.496342,
-0.581219
],
[
-1.416894,
-0.464296,
1.098776
],
[
3.557041,
-1.232525,
-0.987347
],
[
... | [] | null | null | null | null | null | null | 6.888547 | 2.775787 | null | CO_1374677440545691333205877 | 1374677440545691333205877721975305719166636311579263847982454967815560048830439751878211984733029496724104565866563114857333827074684573719407888780318606 | 12484496371365801317573226781167213534334956883641558079413070210961928936658187452792062127846920362767389282456117949947209392217601839504661703101978824 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55321,
2.87606,
-0.07847
],
[
0.8832,
7.15782,
0.63104
],
[
4.57661,
3.59938,
2.82209
],
[
5.36698,
4.99833,
0.29994
],
[
0.07965,
9.09691,
8.76644
],
[
0.13623,
8.56643,
5.81366
],
[
8.85789,
4.58073,
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_7855"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1899714807368613561851557 | 1899714807368613561851557237992305827417945179463819985616980470037145930490945803998560249592799827584287378281170348394790946684660642248789918619996959 | 2025-04-16T18:09:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.535076 | [
[
2.346854,
-3.265711,
-1.106216
],
[
-0.456475,
1.556152,
0.190573
],
[
-0.445346,
7.353171,
2.669625
],
[
-1.440977,
-4.255242,
-3.693416
],
[
-1.569954,
0.276671,
-0.430539
],
[
-1.900802,
0.785541,
-2.882291
],
[
... | [] | null | null | null | null | null | null | 7.835455 | 3.064409 | null | CO_5998978433584130166380255 | 5998978433584130166380255757863861102036100806546573562717357245808928941156042103158225061469947960597418406675567662518444441301663200671019869532675652 | 8508294664821394428082640127803823029713379599645482247901385695108823286161693512003219009758586822319091732168769695703178005983913703386189365839806684 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.59091,
3.2884,
-0.04814
],
[
0.10768,
7.39781,
1.23207
],
[
3.72586,
4.18249,
3.07403
],
[
4.31529,
5.42022,
0.37872
],
[
9.3627,
-0.51092,
9.51293
],
[
9.4335,
9.07596,
6.00627
],
[
8.38194,
5.47455,
-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_421"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |