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_7041629434785046027621974 | 704162943478504602762197442741791936316783459790864293175713683425657992858405027021235593905232499627469895692596803748868483830256541453850195557726574 | 2025-04-16T16:50:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.136845 | [
[
-1.879559,
1.353139,
-0.227339
],
[
0.844808,
1.583761,
-2.904757
],
[
-3.396739,
1.157903,
-5.959724
],
[
0.468027,
1.146289,
2.445814
],
[
2.739959,
-0.717557,
-0.544144
],
[
-0.339531,
2.540728,
-1.136219
],
[
0... | [] | null | null | null | null | null | null | 7.105197 | 3.090637 | null | CO_8215549475952852273764419 | 8215549475952852273764419932983973147964748649351999490076044259111237327660289789196875195389007332918204804030718210224257778155540186335955619993348424 | 6542005674566682701385724082628061869818833158285811109569448518541964893074289095081613765409703402367370996517290966987796363924894509478141556696511239 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22808,
3.52439,
-0.11212
],
[
0.63891,
8.11882,
0.75482
],
[
4.01728,
4.37776,
2.97678
],
[
4.84276,
5.7793,
0.33826
],
[
-0.30274,
0.30524,
9.58975
],
[
0.08711,
-0.35362,
6.53933
],
[
8.38429,
5.43235,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7625"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7035796507731061863537455 | 7035796507731061863537455846422338395108188170504385740780583951157124933442296538160330057717065695067632507726589309443263503306348489992038914849283255 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.81358 | [
[
0.92275,
3.424009,
6.040467
],
[
1.376858,
2.507258,
-0.882637
],
[
0.611483,
2.787396,
3.070615
],
[
-0.707666,
0.304613,
-1.873405
],
[
0.694993,
4.337896,
-1.605813
],
[
1.572293,
2.958954,
1.784762
],
[
-5.8703... | [] | null | null | null | null | null | null | 9.443615 | 3.030842 | null | CO_4037677969382159028753036 | 4037677969382159028753036050305209568887203589538683826866239452701854693543727771857789368143003347337801923004519056405520968550344677372365262213891474 | 1149143705295633811046637682209444441042475690285170478738212856236870811852510210876410031726735133991541648187344570368088456664862971017025967000440844 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.22961,
3.05039,
9.34722
],
[
1.08472,
7.76791,
-0.13234
],
[
4.25803,
4.19269,
2.47911
],
[
5.47079,
5.89072,
0.2864
],
[
0.23208,
-0.18987,
8.56288
],
[
0.32812,
9.07974,
5.13267
],
[
9.06257,
5.34635,
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_1956"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7048059746863747737658941 | 7048059746863747737658941546979735223448623829569170839608179892982172467455580617276207805748921141755872628100869838932014272076064708588368350406326947 | 2025-04-16T17:10:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.336981 | [
[
0.82522,
1.582286,
2.207466
],
[
-1.517016,
2.207603,
2.718738
],
[
1.755515,
1.439978,
1.809285
],
[
-1.550038,
-5.000568,
0.00957
],
[
-0.296529,
0.278057,
2.251958
],
[
-1.52175,
0.479461,
-1.758986
],
[
-2.0201... | [] | null | null | null | null | null | null | 8.462387 | 3.019956 | null | CO_7761091327259864578859662 | 776109132725986457885966219543057814274852585355070912364997684308201528559070984772905061953940783602968301567907872333623626327025689118471498438643749 | 9395350669515728600840896498123767237840312894632112924365561491593398875815110390748255307107821174180831581550305346417476535155547244987154860590772922 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63474,
3.28784,
9.03475
],
[
0.89605,
7.86452,
0.21326
],
[
4.29226,
4.55899,
2.57613
],
[
4.87389,
6.21212,
0.09697
],
[
0.35879,
-0.14082,
8.90738
],
[
0.29161,
9.07739,
5.41568
],
[
8.79339,
5.35841,
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_8587"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7051359073130898118872645 | 7051359073130898118872645318417313477458101824470880761496368724598524877765668542749834597845576654895263508594515777207304800745315240768140056453552144 | 2025-04-16T16:09:58 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.887869 | [
[
0.329008,
-1.934874,
0.135311
],
[
-1.595238,
2.320792,
4.363368
],
[
0.277949,
-1.171402,
2.371252
],
[
-1.979137,
1.427453,
-0.31704
],
[
-1.511314,
2.227043,
3.899801
],
[
0.549381,
1.805043,
1.702469
],
[
0.341... | [] | null | null | null | null | null | null | 9.999313 | 2.700092 | null | CO_1156663200886943337742003 | 11566632008869433377420037826654495876037466445348677700227292449364955293711895333772789994844341185324063286866048859820386275571731091917269896949301553 | 424194265529495106417252026431855919136100059810612240474813345777600636765389065080613008564370165590094154278184358577560497869076445332000461834424770 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.70545,
3.33298,
0.04025
],
[
-0.00685,
7.61876,
0.88394
],
[
3.7268,
4.07223,
2.84756
],
[
4.61844,
5.5319,
0.36287
],
[
-0.27851,
-0.23179,
9.80337
],
[
9.5765,
8.59795,
5.89177
],
[
8.5157,
5.38926,
-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_3456"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7055454590269640809414811 | 7055454590269640809414811706218544493976751348800223569153330894729654257317966928695656250983385721881206837678194192281117191576217160322066892167178044 | 2025-04-16T21:14:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.410509 | [
[
0.249866,
3.615648,
-1.599093
],
[
-1.295221,
-1.01387,
1.785951
],
[
0.095296,
3.244663,
3.02322
],
[
-1.289476,
-3.231244,
0.982309
],
[
-0.789104,
0.456934,
-0.864351
],
[
-2.175566,
0.382671,
-2.451468
],
[
0.8... | [] | null | null | null | null | null | null | 6.257199 | 2.722702 | null | CO_7655306331649347086702277 | 7655306331649347086702277398263179759082500140026674514778589118627186109806074486004888655063345670139942106973728548677608453943887295042858573236420842 | 9967343147942162528597763220106495779454369530440857865225107984369105927787857677965595477123088079821733822297805826473451785924011225811525158661121401 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09084,
3.39771,
9.34007
],
[
0.93977,
8.08916,
0.28452
],
[
4.24588,
4.46945,
2.38683
],
[
5.30977,
6.21764,
-0.02281
],
[
0.21241,
0.20743,
8.84968
],
[
0.43722,
9.03985,
5.46913
],
[
8.86705,
5.60769,
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_8609"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7056529887055831042745423 | 7056529887055831042745423986027160738515645974929472919712518219642929971945173449717809803096087109198807241658533468586110029986175151352003160970319138 | 2025-04-16T18:27:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.081848 | [
[
-1.429548,
0.599944,
-0.2397
],
[
1.114803,
0.616953,
-1.288547
],
[
-1.420782,
-0.450863,
0.751587
],
[
3.738517,
1.147918,
-0.286988
],
[
-2.743936,
-2.018948,
-0.507498
],
[
-5.720447,
1.640983,
1.279979
],
[
2.... | [] | null | null | null | null | null | null | 6.845191 | 2.752672 | null | CO_2832210692554579245786895 | 2832210692554579245786895565555438318368230036918435249939432009850856198676040599740889695906613189430551345210945847867480369110388975399486130581391198 | 2055552992026731036143780235540791533428258817514829190379718456586615260999808453662473129535074099949761436393763202900739615826790180731118473534230201 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33573,
3.14283,
-0.28032
],
[
0.88241,
7.21776,
1.16963
],
[
4.22193,
3.86933,
2.73927
],
[
4.85728,
5.21932,
0.12136
],
[
0.04075,
-0.53157,
9.72901
],
[
0.07788,
8.9613,
6.12923
],
[
9.15785,
5.40176,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9014"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7059951572196361044519667 | 7059951572196361044519667207070311018327408019392456906152902658083128269867314674875150158441593278742614298057559281274419683074202897942415140432202720 | 2025-04-16T16:30:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.790553 | [
[
-1.01507,
-4.182403,
1.405706
],
[
3.578151,
-3.481588,
3.751166
],
[
-2.495474,
0.708741,
-0.680207
],
[
0.774566,
1.598849,
0.871854
],
[
1.242165,
1.405436,
3.602563
],
[
1.422139,
-4.198556,
2.38851
],
[
-1.694... | [] | null | null | null | null | null | null | 7.291762 | 3.149526 | null | CO_4198746540548195506357205 | 4198746540548195506357205026491156882354649046375325965390339451469021082545679028666308599445068746928326604739294345490083086668974473112283965229445566 | 968146816759226787752651360136745731715022239613099553142896457059131139935829065099170298406234352746446297911046677157307786911289538266426784701257064 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.4083,
3.29209,
9.09634
],
[
1.29587,
7.9065,
-0.31518
],
[
4.66255,
4.34461,
2.4738
],
[
5.44799,
6.02542,
-0.18483
],
[
0.65015,
0.13174,
8.45419
],
[
0.47639,
9.12185,
5.10116
],
[
9.19645,
5.37607,
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_1398"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7060986279073344489270143 | 7060986279073344489270143324493028439896611467278861440978016150721194404041558989178700133343734412571186779955039827986613378051227043567223393483822671 | 2025-04-16T17:58:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.297807 | [
[
3.139886,
-2.130872,
-0.398065
],
[
0.149857,
-2.133013,
0.141737
],
[
6.975836,
-2.671569,
-0.6439
],
[
-4.320847,
1.43438,
2.901921
],
[
0.279128,
3.162329,
0.694621
],
[
1.798053,
2.071923,
0.323808
],
[
2.29914... | [] | null | null | null | null | null | null | 7.497611 | 2.844965 | null | CO_2965060251883597375159698 | 2965060251883597375159698747743633375430348082435866744856087536194485163560776753042132462947321188409784746877614600060471645660639650694044334029098736 | 4134733162459159845152485754556315556358582417814363323633217354825644423763930992645044766663862648688572246169803844762393872416072756497220286066219081 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0544,
3.61583,
-0.35615
],
[
0.29013,
7.55374,
0.81414
],
[
3.73175,
4.28067,
2.70445
],
[
4.93227,
5.58599,
0.08545
],
[
-0.28478,
9.22902,
8.89658
],
[
0.1668,
8.77769,
6.05783
],
[
8.53963,
5.00862,
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_6643"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7054046314630095040083740 | 7054046314630095040083740705866504547937212737683811562703815966809330371631881240318291294890167834529584008580796583357260440722179900852975750292959022 | 2025-04-16T16:55:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.016986 | [
[
-1.756679,
1.235672,
-0.186209
],
[
2.717332,
5.629547,
0.449676
],
[
-2.758396,
0.267729,
-1.779238
],
[
-0.556985,
-1.180512,
1.181381
],
[
-2.608529,
-0.074512,
2.711868
],
[
0.124629,
-3.450027,
-2.298847
],
[
... | [] | null | null | null | null | null | null | 6.502371 | 3.015215 | null | CO_8377653131911313334453004 | 8377653131911313334453004811736306626774643164975673100118261811092725124616434114584207429288685220338635841579588953782099955289402900030780618981849104 | 7501446642598564584030179739605002724534090252274931173026342633583211785777430388021028289959042860285284979955894799807348591144004129705295094813673746 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.63504,
2.95069,
9.45844
],
[
0.57359,
7.5116,
0.88523
],
[
4.02551,
4.35771,
2.85624
],
[
4.75513,
5.82498,
0.1031
],
[
-0.01991,
9.20658,
8.63404
],
[
-0.14421,
9.05486,
5.94012
],
[
8.31239,
5.20335,
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_3018"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7043359626495790100612096 | 7043359626495790100612096806750936385936052453695535746236243456396317812935123064924046581737883180700447953971121563953394316045593168856783402468223648 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.943301 | [
[
-4.829323,
-1.179889,
4.65518
],
[
0.444537,
-2.357257,
-0.152312
],
[
-0.015493,
-2.977377,
-0.687617
],
[
1.659669,
0.78004,
1.312437
],
[
0.616373,
-0.188572,
2.196727
],
[
-3.201606,
-0.088765,
-3.084545
],
[
3... | [] | null | null | null | null | null | null | 6.810668 | 3.243041 | null | CO_3635518314606118900735726 | 3635518314606118900735726043308254561746426101154215162820518475300297856409824070881368896062792830370429998443127012923212466176769528661059211078020033 | 9658862379194148584003811738044883402638511070035263897085311022300685515766353486471082796490783780344898268247405685697253057622395648114400912298603962 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45745,
3.09364,
9.20837
],
[
1.30431,
7.74789,
0.31951
],
[
4.46359,
4.36773,
2.57785
],
[
5.51438,
5.73926,
0.0929
],
[
0.12365,
9.28015,
8.25303
],
[
0.34082,
8.92858,
5.35659
],
[
9.06919,
5.31263,
8.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3870"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7043143132496061715185882 | 7043143132496061715185882655993673269539445406824008845566003475039622211355565997352315932384052984866736209186447932133603006143705605582096746296104026 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.812711 | [
[
-0.205581,
5.122126,
-0.846699
],
[
0.486238,
-2.544879,
0.534729
],
[
-2.135319,
0.622585,
1.499915
],
[
1.840726,
0.855299,
-1.83016
],
[
-0.484146,
-0.98615,
2.84693
],
[
-3.217392,
0.876542,
-1.181765
],
[
1.52... | [] | null | null | null | null | null | null | 6.024581 | 2.940188 | null | CO_1012297011962933774902552 | 10122970119629337749025523397164077529407343702679545677102530548671713361067645666071083554837638850875953572509353175197125387619711518580147695887491636 | 2838697212762502411328634504998433092522137956796727571773331637738426546578413504558571498159722447080824002126239952902693358686755751633931764150538569 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14594,
3.32504,
0.29859
],
[
0.24421,
8.10463,
1.35396
],
[
3.78593,
4.23478,
3.15741
],
[
4.52358,
5.51941,
0.637
],
[
0.28928,
0.64686,
-0.03359
],
[
0.00827,
9.10611,
6.64636
],
[
8.89546,
5.70528,
-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_6539"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7053288388807918795482752 | 7053288388807918795482752979824624380497287280595825393684307272287605948792656847650886938514245405788605723901096867844653552375485875466225290134163103 | 2025-04-16T15:43:39 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.37004 | [
[
-1.82341,
-0.862662,
-1.375731
],
[
-0.435981,
-1.446876,
-1.251093
],
[
0.690093,
-2.011249,
1.956529
],
[
-4.325232,
3.95012,
-2.688342
],
[
3.002207,
2.383561,
1.591819
],
[
0.421157,
-2.536928,
1.097005
],
[
-2... | [] | null | null | null | null | null | null | 8.074701 | 2.968236 | null | CO_1212901073906848630826393 | 12129010739068486308263933093227105272431458380030216145904995934491133858256496579732899980151466576318422461524042696413089723941003259264749931709021268 | 3426233608873125231049860432729003950722113011758891033637109268426177535363327594073904660418360471807678414118763670687877851722431102307398135978636715 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76667,
3.58171,
0.15536
],
[
0.2225,
7.70815,
1.34351
],
[
3.52336,
4.32045,
2.86579
],
[
4.44022,
5.6681,
0.45303
],
[
9.86287,
0.05756,
-0.25919
],
[
-0.11159,
8.83083,
6.69256
],
[
8.52606,
5.82495,
-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_1005"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7062102725720138983019946 | 7062102725720138983019946633377970990382946752729467797211137210492182606271653100267593752000584348491371749336165783310908573403795723692659986206413846 | 2025-04-16T21:28:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.605959 | [
[
-1.225702,
0.147759,
-0.386542
],
[
-0.110027,
-0.287819,
2.294579
],
[
1.899277,
3.457078,
-0.36485
],
[
-0.38524,
-2.064256,
-1.181831
],
[
0.461013,
1.15058,
2.0022
],
[
1.151354,
1.928635,
3.039956
],
[
0.32110... | [] | null | null | null | null | null | null | 6.013917 | 2.579041 | null | CO_1625891692356910704695780 | 1625891692356910704695780908832690720368021687988683798194009830918725986641611360922955278538833728881249656196681469328930109229146586525106235191693966 | 6789146147723754747406726550256738075209493639244637449315582161762708005487358933204072534625809816849828528420754840360556729795556774622208761230004782 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.1292,
2.80932,
9.34293
],
[
1.19275,
7.34527,
0.65288
],
[
4.1751,
3.96091,
2.77446
],
[
5.27878,
5.38698,
0.26975
],
[
0.46757,
9.13719,
8.70425
],
[
0.21129,
8.72557,
5.80978
],
[
8.83136,
5.17401,
8.82... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_266"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7062594762822442826132650 | 7062594762822442826132650844608253866924238286926368712382073297887734904841834115905614568779460027256559911464305103334371041051692690947203910360949575 | 2025-04-16T21:52:07 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.440457 | [
[
1.044908,
3.755562,
1.401609
],
[
0.134941,
0.342784,
-2.069455
],
[
-5.881968,
5.953187,
-4.925576
],
[
1.4151,
-1.341139,
1.193011
],
[
-3.533021,
-1.279672,
0.178469
],
[
-0.201326,
0.897612,
-1.756424
],
[
-1.0... | [] | null | null | null | null | null | null | 9.710782 | 2.844266 | null | CO_1226534353480364359844131 | 12265343534803643598441311213666243573734980880366525808725192807410862484669598682946863549517123021817087196584775189325800352061063080894204936699236729 | 10504413415917684118818493346776412280706699704528215282192382920311860350180030844399443543679364858033431405230267898889412330254071048619438949949777110 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.68061,
2.84725,
9.38557
],
[
0.39624,
7.72102,
0.9769
],
[
4.22249,
4.01703,
2.95344
],
[
5.00418,
5.77586,
0.2947
],
[
-0.22883,
-0.32313,
9.46528
],
[
-0.05677,
8.79693,
6.12412
],
[
8.54224,
5.08325,
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_1549"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7062341099603122390991183 | 7062341099603122390991183182799548417838847714456243752439167138607652889944314589394946539330042155719289082526812428258033500991241638689751270948458358 | 2025-04-16T17:29:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.848966 | [
[
-2.367394,
-5.218643,
-2.294025
],
[
0.57277,
-2.180356,
2.956158
],
[
1.254502,
-1.574358,
3.17808
],
[
-1.86136,
1.557147,
0.25558
],
[
1.450883,
-0.384088,
-0.561786
],
[
-3.121326,
4.470158,
1.356258
],
[
-0.47... | [] | null | null | null | null | null | null | 6.65638 | 3.041198 | null | CO_1726693889824130028319970 | 172669388982413002831997079304407142170521844061657245565158740122454787960708169059619665075992036163541755862871473390551363122870142585480646926949664 | 3714590206465237534127136416189544673448291005978979271562172274990397196092662702786017976803849084483346462573797255167293881542226902482650061350656214 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12239,
3.12021,
9.34658
],
[
1.19123,
7.86284,
0.40763
],
[
4.23355,
4.2799,
2.68458
],
[
5.19097,
5.69067,
0.22651
],
[
-0.03209,
-0.22871,
8.83475
],
[
0.32792,
8.9522,
5.47165
],
[
9.07063,
5.3253,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3103"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7062876453081530205879018 | 7062876453081530205879018024772720947852857643404053220781777851352892850167356184187930602291894040970580050954739833963715121308494926026280853495234153 | 2025-04-16T16:20:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.071593 | [
[
-0.488066,
-0.137368,
-0.376479
],
[
-2.695631,
-0.895119,
-2.11108
],
[
-3.437248,
-0.615903,
1.269461
],
[
-2.491563,
-1.397272,
-0.485202
],
[
-3.992338,
1.813766,
-0.23035
],
[
1.017379,
1.518865,
4.164105
],
[
... | [] | null | null | null | null | null | null | 8.602782 | 2.750735 | null | CO_4116150157267797229492186 | 4116150157267797229492186404343839605523578162174238581035369827532761698700589480916461149072178301259141723904931532292387566891433103306493910581653039 | 5878777646671232552951399484714413717506647222073012370897327730695109251977046988361213768424940498296804062091038719852163246013900064519291988232418959 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96421,
2.88539,
-0.20039
],
[
0.28688,
7.16435,
0.93719
],
[
3.93653,
3.73829,
2.75301
],
[
4.72493,
5.04748,
0.22
],
[
9.53014,
8.94456,
8.39121
],
[
9.63194,
8.472,
5.48326
],
[
8.35899,
4.55545,
9.1674... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9590"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7064939122322771392220599 | 7064939122322771392220599398693828558416954706130377063978452985023750462356188800751577629441299432522497725790017267397230144907912447003795711619587215 | 2025-04-16T21:17:32 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.375918 | [
[
0.690876,
-0.652678,
0.873726
],
[
2.680995,
0.437245,
0.544164
],
[
2.65254,
-1.124021,
-2.199201
],
[
0.622856,
-0.790749,
5.831234
],
[
0.9053,
2.612613,
0.327634
],
[
1.074594,
-1.222822,
-2.600506
],
[
-2.6919... | [] | null | null | null | null | null | null | 7.348238 | 2.530829 | null | CO_6286354534496602870740105 | 6286354534496602870740105856761564814159178075375177785099359163904278679208481739610149373344673975667130008778973434903485149588994480616568002033875436 | 2470068750329696831143303380847517516638305250056420859698115106815091522729791049539816083789467895753481519064088163280416074086464525912702346463644071 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8523,
2.70615,
9.13597
],
[
0.27921,
7.45251,
0.76502
],
[
3.92396,
4.30039,
2.83274
],
[
5.10768,
5.49024,
0.05108
],
[
9.61633,
-0.594,
9.12857
],
[
-0.04314,
8.88645,
6.28994
],
[
8.80473,
4.95285,
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_555"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7063963504613833165521420 | 7063963504613833165521420002141394170477689150037593875957177400205581585727796862068146495522370010973247482839283842042410062167534878305328448194815234 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.593946 | [
[
1.676102,
-0.23447,
1.177501
],
[
1.94002,
-2.54215,
1.546154
],
[
-1.776867,
0.806464,
0.782837
],
[
-0.904251,
-4.042769,
-1.385844
],
[
-1.496311,
3.173819,
-4.690767
],
[
-1.057123,
1.610511,
-1.246809
],
[
1.8... | [] | null | null | null | null | null | null | 5.857932 | 2.459242 | null | CO_1102849343009866922799321 | 11028493430098669227993216020073524307423362510590708057591910707224786905934762678915454977777298670292080810804135798868449406283153147870660495121429224 | 8207740232978862722606895384983073402806118963885545700420971299184765524858464820058052251653994418802228285148016323675176133896454013992507479025597803 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.50406,
2.53691,
9.32951
],
[
0.37033,
7.30745,
1.0086
],
[
3.89058,
3.82095,
2.83039
],
[
4.74478,
5.3347,
0.26561
],
[
-0.20414,
8.88748,
8.93905
],
[
9.61143,
8.43753,
5.66159
],
[
8.67874,
5.34101,
-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_5969"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7063770313255686003424977 | 7063770313255686003424977800546349006071764017144269042779141946295239985268739382145767829800252295154998750542567973542656445246692783946262636297153349 | 2025-04-16T16:03:49 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.595682 | [
[
-0.783897,
-1.672691,
2.300064
],
[
-0.005016,
-0.450818,
0.688699
],
[
-0.716716,
1.023754,
3.780495
],
[
-3.643083,
-0.240297,
1.159113
],
[
-1.180718,
0.353797,
0.222214
],
[
0.454972,
-0.990317,
-0.413076
],
[
... | [] | null | null | null | null | null | null | 10.582889 | 3.001378 | null | CO_3651405182304895882773727 | 365140518230489588277372728680913167658242766973900579598497209191607869278161424216334044178011312506184441658044814499752711493049927443781217818633515 | 4216422675749882760826051962483016507720214547387189498407825839887445238865288290764544300468433663876819939469488679321170271155377305280825105121339959 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34447,
2.98653,
-0.33605
],
[
0.72572,
7.16673,
1.04002
],
[
4.06491,
3.69121,
2.7353
],
[
5.19927,
5.13702,
0.26533
],
[
-0.00219,
8.92213,
9.00373
],
[
0.08086,
8.72131,
6.06596
],
[
9.10704,
5.28051,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4815"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7065138926141413028062591 | 706513892614141302806259152341399386544584357026538336892252377720040377081814964542173203925905640902206382030334104026327708312572335929111922997324150 | 2025-04-16T16:00:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.707614 | [
[
-0.366545,
2.7575,
-0.27976
],
[
0.999816,
-1.4969,
2.736506
],
[
-0.846425,
0.157084,
2.156944
],
[
0.422589,
0.947249,
-1.228938
],
[
-2.426473,
2.953596,
-4.446178
],
[
2.637261,
3.789613,
0.898755
],
[
0.142126... | [] | null | null | null | null | null | null | 5.863446 | 2.810696 | null | CO_1314392124147567138083539 | 13143921241475671380835399846462492886366539841709122867654093517639862382716244383041212486812106834140642987592910864082060048139510648300358658197698851 | 1077999083464348281733835890508002400670571311294625700698397641969998801422523677739431463013780450731323217567012893154879662750654813915353997606460732 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82384,
2.77601,
9.36285
],
[
0.77677,
7.76175,
0.62825
],
[
4.31687,
4.07265,
2.60757
],
[
5.06054,
5.69808,
-0.01956
],
[
0.13849,
-0.36277,
9.20878
],
[
0.09472,
8.81816,
5.86712
],
[
8.65094,
4.92803,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8774"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7072090173540161030312915 | 7072090173540161030312915935474107656009889356269983089631409496049378575257759009220385736227807695010552908613228735231768799974009366593297391077649430 | 2025-04-16T21:31:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.853814 | [
[
-2.481938,
-2.928474,
-3.001071
],
[
-1.289464,
-1.852365,
2.243217
],
[
0.965612,
-2.074328,
-1.285027
],
[
0.090195,
-1.376483,
-1.84076
],
[
-1.571277,
1.759462,
2.406988
],
[
3.011931,
-2.430714,
-0.405375
],
[
... | [] | null | null | null | null | null | null | 5.933498 | 2.445792 | null | CO_4211996274057371647935520 | 4211996274057371647935520043885890000329047155143749948143651297097553480758611500358557362853978096135893703192749974969668961534731657027834785936830407 | 5641531965068417311013753471728377323363802844155362957332310865994080193152662249649239263942621830372908876825923614535670423887032910882473804017370441 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.47837,
3.3309,
9.36249
],
[
1.11312,
7.95645,
0.14564
],
[
4.49632,
4.18196,
2.39315
],
[
5.48315,
5.84475,
-0.02842
],
[
0.47769,
-0.41634,
8.34918
],
[
-0.04888,
8.91322,
4.99628
],
[
9.0466,
5.39444,
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_91"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1254698647408059018956137 | 12546986474080590189561371169047985891582494042734951524698529691885549514864325713884471640856555217255820756274188775524526050132509836585544353691599757 | 2025-04-16T21:13:01 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.572597 | [
[
-2.690383,
0.84462,
-1.047126
],
[
-1.714993,
-0.519432,
-3.143586
],
[
-1.220832,
1.555396,
4.489211
],
[
1.900951,
5.89457,
0.590563
],
[
-0.82259,
-2.991003,
0.413681
],
[
1.233931,
-0.872485,
2.670445
],
[
3.50... | [] | null | null | null | null | null | null | 7.130206 | 3.111695 | null | CO_6627524357528799736183353 | 6627524357528799736183353092033203964966221810381034374015998070815480447621947446461230562564677700064221634616111302958583371498682027099055415280233864 | 409394797266801645362178877502244616417911569405277567707604134830384103944791271027505813865136048479946729311015516038881149064531597725282205727888587 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.18447,
2.68211,
9.29043
],
[
1.08576,
7.65754,
0.5355
],
[
4.52057,
3.83542,
2.38846
],
[
5.2987,
5.24568,
-0.07864
],
[
0.70696,
-0.23605,
8.86324
],
[
0.14211,
9.15781,
5.21927
],
[
9.07266,
4.85744,
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_3719"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1255722140241106984501373 | 1255722140241106984501373745569936030382296845099883550079581024471638901537008778958311594370561727019733592096412016010526503023129310390670926029274147 | 2025-04-16T16:42:47 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.409185 | [
[
1.578284,
-2.460946,
0.368547
],
[
-0.937946,
-1.633263,
-5.013743
],
[
1.74622,
-3.160051,
-0.141911
],
[
0.881753,
-1.605246,
-0.347749
],
[
2.281343,
-0.411681,
1.454888
],
[
3.63331,
4.450483,
5.482325
],
[
-2.... | [] | null | null | null | null | null | null | 7.941261 | 2.953563 | null | CO_1127164737641350648506061 | 11271647376413506485060616204630443378418642082519184982437541697644362487388347531206822971719293747324042705367564155667632090308602736245021207611092506 | 4786902389887804046774738396562946022954726451066794788547128157685568467926630379544620216054857876953783328358981420165153156043266439356023664069607720 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.85481,
3.00998,
9.43053
],
[
0.82591,
7.62371,
0.61308
],
[
4.27958,
4.08567,
2.75035
],
[
4.95282,
5.67889,
0.24254
],
[
0.23745,
-0.2981,
9.01521
],
[
0.14137,
8.80616,
5.58791
],
[
9.02232,
4.97663,
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_9351"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1255313704043426309973546 | 12553137040434263099735467464328041707317315826336967627674608246882424664869812074913119361644140606244938686407358912613982303693739028691788997633633640 | 2025-04-16T20:32:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.252178 | [
[
0.524677,
6.701883,
0.273327
],
[
0.517497,
2.259325,
-0.966226
],
[
-3.71149,
-4.296569,
-0.389387
],
[
-1.316132,
-4.285225,
-1.284962
],
[
0.43501,
-0.843682,
-0.945325
],
[
0.166759,
0.202944,
0.148097
],
[
-1.... | [] | null | null | null | null | null | null | 7.384438 | 2.867158 | null | CO_1289630705679121075171859 | 12896307056791210751718591695604463045818025028559055422584095334270929489550904460887001121482938632420056524182513046093949661498367381665662302969117045 | 13065427947778278127329409343797951635551584155675007651393719343787007567078091334349285143687686277150401774155411015841556464640866222461242032958606302 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14771,
2.85061,
9.1859
],
[
1.17061,
7.68771,
0.41374
],
[
4.4599,
4.4173,
2.77523
],
[
5.21404,
5.72594,
0.10418
],
[
0.17913,
-0.25189,
8.88945
],
[
0.25518,
8.84841,
5.43207
],
[
9.06275,
5.04606,
8.67... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4939"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1255629052283100886815734 | 12556290522831008868157341366748582683789611269645825710236754386173624051897117836394621050460074926301891840580799188924153711967479402861846081688990418 | 2025-04-16T21:29:37 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.671455 | [
[
-4.626751,
-2.207432,
-0.61462
],
[
-0.866842,
3.585991,
2.726325
],
[
-0.235374,
1.897173,
1.831101
],
[
0.303498,
2.216902,
-0.596811
],
[
3.784264,
-2.60803,
2.134629
],
[
-0.81286,
1.479425,
-0.648648
],
[
1.54... | [] | null | null | null | null | null | null | 6.657146 | 2.85715 | null | CO_4387858686761350162698258 | 4387858686761350162698258081947418814438851432054461962802382674189462325492216349900467393809287823647753429834179648300446634401704342148631938579059416 | 440732497926988581715327295529432083912359954690693542823748239378448794801461797966670931676090114502210611610503032048233786737666219596788406370488160 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.64313,
3.49415,
-0.42031
],
[
0.34652,
7.46358,
0.71997
],
[
3.73902,
4.09822,
2.84604
],
[
4.50147,
5.73274,
0.2787
],
[
9.28057,
-0.33041,
8.84367
],
[
-0.30327,
8.59589,
5.96486
],
[
8.18948,
5.08718,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7068"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256322758497181414197640 | 12563227584971814141976409447820629411607026676965225249786592084262377568025989078898373334591973368812193890205521668312691087398850778218570974672727457 | 2025-04-16T16:50:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.874783 | [
[
2.547636,
0.013082,
0.637339
],
[
-1.696403,
3.277886,
1.168525
],
[
-0.453939,
-1.616802,
0.121537
],
[
1.175126,
-1.328007,
1.456539
],
[
1.9474,
-4.409625,
1.596612
],
[
3.375517,
2.448668,
-1.862935
],
[
-0.231... | [] | null | null | null | null | null | null | 7.915407 | 2.894983 | null | CO_3506575644244454841817714 | 3506575644244454841817714964480495762300337053202782026032305934798749092828027816877010431567051309433121763688739148022856080383686366216473620623159552 | 7064774569763205033109998943677203246167115527616110746835978140016785752310776587063366705123503781971609603920064746259260170727842194862912564590725672 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96454,
3.43978,
9.29324
],
[
0.93791,
7.98191,
0.28159
],
[
4.25643,
4.55909,
2.49797
],
[
5.17828,
6.18827,
-0.06231
],
[
0.22519,
0.23772,
8.86893
],
[
0.3188,
8.9408,
5.48279
],
[
8.83141,
5.49604,
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_8604"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256382038956560028732859 | 12563820389565600287328593510501505977557514607886250596123248775918236289329078420052014568080735597193976784716021236616167232874956069324242165649513534 | 2025-04-16T15:14:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.333402 | [
[
1.652637,
-0.234029,
-1.425484
],
[
1.349546,
2.264293,
-3.609485
],
[
-2.246407,
4.816833,
0.33097
],
[
-0.388111,
-0.088473,
-2.316168
],
[
0.111246,
4.693819,
0.221173
],
[
0.977509,
0.533706,
-2.87591
],
[
1.17... | [] | null | null | null | null | null | null | 6.605086 | 3.116854 | null | CO_4398894087071328987015054 | 4398894087071328987015054500987553477155173842242612376764197966560992185968961512931429644664201436198862960617222830828081496041413772087966936501161525 | 923234142730911533987660984943806442522127288625577044635486826931864641432951849222332792030874676427609156882411487999530564935304724571808431730560614 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.58072,
3.03022,
-0.24017
],
[
0.9031,
7.12561,
0.77169
],
[
4.52259,
3.91673,
2.80444
],
[
5.39271,
5.45963,
0.42094
],
[
-0.03235,
8.92763,
8.85814
],
[
0.06971,
8.82035,
6.0113
],
[
9.06548,
4.38787,
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_5784"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256311811338842944242727 | 12563118113388429442427278724717061199489933998055340274878902478797317567743414359667817264499887851990112565035766447924770276632071644654758849050055747 | 2025-04-16T17:18:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.506125 | [
[
-0.774327,
-0.53511,
-0.512651
],
[
1.911375,
2.581369,
-1.288256
],
[
4.669438,
-1.648791,
-2.986161
],
[
-1.05807,
-0.084367,
0.573106
],
[
-1.54885,
-2.112429,
-0.250669
],
[
-1.077663,
-0.549183,
2.635366
],
[
... | [] | null | null | null | null | null | null | 8.151696 | 2.807436 | null | CO_7229458556266689716439635 | 7229458556266689716439635658193937130773482381024743202975957437402303416187374595089375396081583816943537489280850619448275374183364213022226533523080134 | 11244742448956320038832104045373259146283185308125268830462675756891051057882800636154421493851116977991202924781148597945836785279102710840606551240768376 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14951,
3.17644,
9.30624
],
[
0.91309,
7.84268,
0.77135
],
[
4.38299,
4.4713,
2.68149
],
[
5.44127,
5.94459,
0.17386
],
[
-0.13954,
-0.34747,
9.19915
],
[
0.18629,
8.83837,
5.74597
],
[
9.23007,
5.76612,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7516"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1255150657565309301480405 | 12551506575653093014804055722104334727792394289138283654590350110056037782830063612022981038040391763217275900480712000446234933904506035618042008575569994 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.99382 | [
[
1.732681,
3.758853,
-1.912241
],
[
1.196672,
-1.401629,
2.891475
],
[
1.820367,
-0.772455,
-0.858378
],
[
0.746298,
-2.858497,
-0.398224
],
[
-0.993849,
1.731317,
-1.742597
],
[
-3.873364,
0.234905,
-1.701603
],
[
... | [] | null | null | null | null | null | null | 7.214925 | 3.048885 | null | CO_8666432858481305385058924 | 8666432858481305385058924065243019652469522961143637244674200432496975104598134262643908907000263313634761614486728834920700317894150653586304516923900184 | 1618108633322051165822828394843131349524872088917513900033269724165528629551890391553129191463179490182246503816576160565229941738099247429549374171392023 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.68321,
3.29872,
9.12309
],
[
0.86086,
7.92412,
0.20482
],
[
4.25592,
4.59309,
2.6219
],
[
4.90296,
6.2035,
0.05795
],
[
0.36252,
-0.10288,
8.9636
],
[
0.3478,
9.05311,
5.42101
],
[
8.75747,
5.43055,
8.584... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8590"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1255910296830362539115476 | 12559102968303625391154765710800236963290672463148782070007184782729501117039780756413379462333957351615736505626485252380804773579864103549666438200904414 | 2025-04-16T15:09:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.284432 | [
[
0.726053,
-1.635254,
0.982142
],
[
0.771096,
1.659389,
3.388001
],
[
-0.446669,
0.352209,
0.513767
],
[
1.344175,
0.398261,
-1.308041
],
[
0.011586,
-0.810894,
1.415809
],
[
-4.709037,
-0.085175,
-1.715458
],
[
-2.... | [] | null | null | null | null | null | null | 7.902707 | 2.689958 | null | CO_6284824791493033968020884 | 6284824791493033968020884377763269885059151175554978145444516700419787140863810580506163569786817918340644571603871026277695815562468647804963795322599384 | 10657768720636775365035124360029322184650524426496832518336123252394037567017969361959797741669299184048280316975879452315380544716425015453319525249005943 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45805,
3.68887,
-0.2496
],
[
0.95338,
7.70152,
0.23975
],
[
4.29629,
4.04814,
2.51545
],
[
5.02323,
5.70215,
0.25475
],
[
0.2813,
-0.25572,
8.91732
],
[
0.2304,
9.01768,
5.51576
],
[
8.86838,
5.26817,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2476"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256723767029017006516558 | 12567237670290170065165586124708211559286615937992135637813339873428834582470235461093615886777951908725982174162090885888805489618986128009409911724174376 | 2025-04-16T18:23:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.960086 | [
[
1.865427,
-0.990944,
1.330911
],
[
0.465184,
-0.735324,
3.743446
],
[
0.736306,
-1.527037,
0.395375
],
[
0.385927,
-1.596649,
-0.812711
],
[
-0.396228,
-2.983885,
0.289893
],
[
-1.709045,
-1.370419,
5.201807
],
[
0... | [] | null | null | null | null | null | null | 7.201618 | 2.738552 | null | CO_4208596375397356630838408 | 4208596375397356630838408290638758954054387607163248380034410457068990722346662652999307581053173517064226046806576404636931908243033804823409958026395798 | 1996446367204640595239403611971189826235172523827832988621441102277138867431484173543465444694159198102517024928961839947333894657477986786802907084122150 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.8657,
3.44423,
-0.31091
],
[
0.18643,
7.62535,
0.89875
],
[
3.77152,
4.07883,
2.90953
],
[
4.5195,
5.66326,
0.29671
],
[
9.56319,
-0.32634,
9.05278
],
[
0.05217,
8.92337,
5.92167
],
[
8.67511,
5.50448,
-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_4051"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256705547660392779080229 | 12567055476603927790802292130824422256377214519500123791855515229433125127315536905250722364630798839890527201724973441637819766850679373486680697730813365 | 2025-04-16T17:47:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.512467 | [
[
1.598107,
-0.786386,
-0.28435
],
[
-2.242581,
1.063021,
0.901153
],
[
-1.306623,
-3.35688,
2.217865
],
[
-2.62015,
0.761316,
-0.377586
],
[
-3.594603,
-0.424012,
-0.31851
],
[
-2.033813,
-0.548426,
0.513912
],
[
1.... | [] | null | null | null | null | null | null | 6.314844 | 2.692287 | null | CO_8433526232326612797880851 | 8433526232326612797880851771009279927723909972639605658436072331988449684015468478004354518640329816202964397664097444642812172948032145634578729991665228 | 2269784777122936287471110226870199535355610408102169768044092991677600895857828860366796754419705324598704976509994294201872742691662626045856765841359174 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.97442,
2.86768,
9.17895
],
[
0.98522,
7.55956,
0.6153
],
[
4.48173,
4.38548,
2.60061
],
[
5.42019,
5.8058,
0.16809
],
[
0.13282,
9.27001,
8.45274
],
[
0.09491,
8.84241,
5.51614
],
[
8.85488,
4.94382,
8.67... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7491"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256232615254669960029358 | 12562326152546699600293580979184476001529296604786925679034553678781746192252027822421545093375503731662686056734034742432267398421803725030200759431511894 | 2025-04-16T17:41:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.766522 | [
[
1.915239,
1.667816,
1.459527
],
[
0.093471,
-2.571957,
2.021121
],
[
-2.476334,
0.944064,
-0.999617
],
[
-0.937702,
-2.605733,
-1.325235
],
[
-4.176449,
0.370615,
-4.13357
],
[
0.531955,
-0.608795,
-0.418943
],
[
0... | [] | null | null | null | null | null | null | 5.887825 | 2.527243 | null | CO_8334714608506831715271722 | 8334714608506831715271722157467194841063041514532042358534258220724521684279451866921991555304402308500120238552173883459872836420789952595174810784537876 | 3623856192122661493214811914929984718326249119694392160531082428233084623975078431469419718032278585539235637836579223889303217741102685957783117213801314 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96913,
2.96763,
-0.30808
],
[
0.29695,
7.44922,
1.06379
],
[
3.99313,
3.95085,
2.94881
],
[
4.73872,
5.58511,
0.49337
],
[
-0.32325,
9.14856,
9.09714
],
[
-0.1175,
9.04923,
6.04665
],
[
8.75789,
5.19261,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4650"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1253967376244829206915360 | 12539673762448292069153606185941735580933222370339149410581968002688785228511893280889044582494778463953286212609316566058670297337549171439098110642161139 | 2025-04-16T21:27:46 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.192057 | [
[
-0.480106,
-3.67223,
-0.481638
],
[
0.599694,
-3.270283,
-0.227435
],
[
1.01345,
0.664806,
2.181451
],
[
-0.17061,
-1.787197,
-0.229288
],
[
2.337998,
-0.781952,
2.01186
],
[
-2.482952,
-2.318201,
-1.048552
],
[
4.... | [] | null | null | null | null | null | null | 6.447529 | 2.870905 | null | CO_9029933470819448788632361 | 9029933470819448788632361164172286688038313085548032080515925464108849745815006619560937798218081306493506277272826792515488254636586329185367173938991637 | 4624460471385306920834952282718220007773024405555105673685090447070335375954671527971006871380484648918219445005686775398746589532304125150993736960028331 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.25826,
2.22486,
9.50662
],
[
0.3257,
7.01963,
0.8263
],
[
3.94878,
3.69906,
2.85905
],
[
4.44789,
4.99323,
0.18858
],
[
9.51919,
8.75805,
8.44874
],
[
-0.03017,
8.04256,
6.02826
],
[
8.08434,
4.38703,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8906"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1254269662605133014114573 | 12542696626051330141145731909485915177260510676974422953431759034666545675952836584705927725062765316905943167469489076450328993626864908669043277198909664 | 2025-04-16T18:11:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.546387 | [
[
1.820261,
4.001842,
1.868961
],
[
1.900637,
-3.032797,
2.806954
],
[
-1.198522,
-0.424776,
-1.913133
],
[
1.278894,
-1.508839,
-1.737277
],
[
0.248276,
0.346612,
2.837879
],
[
2.495975,
-0.609781,
0.546702
],
[
1.4... | [] | null | null | null | null | null | null | 6.387611 | 2.828242 | null | CO_7649486843805254207005640 | 7649486843805254207005640441413443311566077597030037397229437433202175220817271036281216498503548920503212140145408226660597106284392889153308310806742960 | 5966478064104677164865244169187605782838128514993740570240697572867279521881076873657205352066282865814731035148861535053989260705535761237795321577399625 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.41612,
2.10485,
9.39705
],
[
0.38471,
7.49941,
1.00341
],
[
3.92314,
3.95588,
2.93713
],
[
4.58323,
5.02061,
0.15226
],
[
-0.3219,
9.13763,
8.88416
],
[
-0.16213,
8.45143,
6.13386
],
[
8.74,
5.12827,
-0.3... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9568"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1254389910641429969389835 | 12543899106414299693898354056412826488911317136072501512409129271527683514318427040141364550351518497958584620991048023745932248983854127669745306984256001 | 2025-04-16T15:44:05 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.151085 | [
[
-5.897395,
-4.155414,
0.270198
],
[
2.831257,
0.024413,
1.998361
],
[
0.078235,
-2.327092,
0.66668
],
[
-0.949709,
-2.461477,
-0.685887
],
[
-1.126615,
1.661008,
-0.92877
],
[
0.984965,
-0.83491,
-2.241761
],
[
1.6... | [] | null | null | null | null | null | null | 7.2194 | 2.905259 | null | CO_1331397071653208085186897 | 13313970716532080851868979959111759071154163904558595749467335434842222113655877604177421399990576024196061267983103044418876926927425980362945061427680546 | 9213867795473089850412608537934388796000262965849871719578775876673848198767342143444269244393195138040284293108069976847136309234664406485462015821561204 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.32409,
3.00892,
-0.05303
],
[
0.9087,
7.174,
1.19643
],
[
4.07069,
3.79339,
2.95371
],
[
5.0313,
5.28948,
0.46677
],
[
0.1049,
8.93396,
9.23111
],
[
0.08578,
8.47503,
6.31761
],
[
9.13921,
5.09596,
-0.291... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8357"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1254371050155676235717265 | 12543710501556762357172659964686725615005452920103602691657009862356492557241235475989697799659951151414162049742272907254142263335540629205810744597473042 | 2025-04-16T16:23:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.602688 | [
[
-1.418943,
0.296237,
1.554386
],
[
-1.789431,
2.110002,
-0.360204
],
[
0.802062,
2.090053,
-2.825683
],
[
-2.367854,
-1.953759,
0.821715
],
[
-2.253363,
-1.40395,
-3.226537
],
[
0.582412,
0.354369,
-0.298196
],
[
0... | [] | null | null | null | null | null | null | 7.387089 | 2.902895 | null | CO_8148004064021043540614400 | 8148004064021043540614400706383308142536720815908425844244899721337646055007984194752832621650388886179044466213349161865983983878180797839240150993868712 | 830911685729355128335791823572442124061131882702897687619022048417984775432816502412926400453212802808862659017634859661215181048399665480431058164021215 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41492,
3.1162,
9.02314
],
[
1.30339,
7.64354,
0.2325
],
[
4.54077,
4.12074,
2.45899
],
[
5.83466,
5.89771,
-0.01098
],
[
0.76056,
-0.41168,
8.62766
],
[
0.08685,
8.92081,
5.34985
],
[
9.13974,
5.36995,
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_1341"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1254372898633176256522783 | 12543728986331762565227831982355075792282226896678709429590293998905585277740191678550728314118807777524402721337993686710783724622960033929474988563684912 | 2025-04-16T21:51:00 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.984266 | [
[
2.694028,
3.232935,
-4.21774
],
[
-0.756222,
1.715423,
-1.254935
],
[
-0.811346,
0.513879,
-0.709385
],
[
-1.601699,
-4.431666,
1.300613
],
[
0.615262,
-0.84552,
0.767105
],
[
2.542993,
-0.905598,
-1.165233
],
[
-0... | [] | null | null | null | null | null | null | 10.172705 | 2.995729 | null | CO_1096851144874325661069304 | 10968511448743256610693045977665905115279167622375976211885455920856639259570763524134119496092973487743899467600913047032492899840400134315753690680710353 | 3770165772414571266397714372068058667687343105396125503853085530467748183582094374411657587918493312968913219444119255506266478266561108813775071299858285 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.41755,
3.60036,
-0.44227
],
[
1.14086,
7.61047,
0.16923
],
[
4.49024,
4.14644,
2.63505
],
[
5.31816,
5.92871,
0.02462
],
[
0.51702,
-0.38496,
8.56812
],
[
0.05559,
8.88691,
5.24237
],
[
8.94227,
5.09004,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_829"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1254356127722940211426975 | 12543561277229402114269753691488176125391995665503628596467550669068226748797393835598152751596713107924677256137263278016577403443036685434371873526953362 | 2025-04-16T18:14:35 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.867601 | [
[
3.322855,
1.372536,
-0.835676
],
[
0.029091,
1.180046,
2.920181
],
[
1.520694,
-3.381633,
-1.640221
],
[
2.622949,
-5.708923,
4.436631
],
[
2.023015,
2.208325,
4.138699
],
[
1.390591,
-2.314084,
-2.105138
],
[
-1.0... | [] | null | null | null | null | null | null | 7.691252 | 3.051406 | null | CO_1166653452378381059990831 | 11666534523783810599908319637430123755253196229361810202731607022150561031725994314617946689679500517407037626872044439648553502826443564735708092690213958 | 9211068620746617385157657993163593595274989960132792605138305514120842394761206904365411178943661952278976723008779988840227344838254416100279952382032084 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77856,
2.72546,
9.36861
],
[
1.04273,
7.56487,
0.5409
],
[
4.32647,
4.19746,
2.83514
],
[
5.18786,
5.48508,
0.26493
],
[
0.49079,
-0.38544,
9.18098
],
[
0.38304,
8.84063,
5.91729
],
[
8.75658,
5.08065,
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_9379"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256116562890690956128557 | 12561165628906909561285578629139774478859340861088720995802359929802111486341025777539900870226382244619463500808830098723461512969521081370931829988908140 | 2025-04-17T17:35:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.632829 | [
[
-1.005791,
2.341215,
-0.275443
],
[
2.096151,
-1.164771,
3.728307
],
[
4.166363,
0.422271,
0.550184
],
[
1.661525,
-1.726382,
2.507961
],
[
-6.092422,
0.30357,
-0.176571
],
[
-4.537056,
2.32432,
-1.231279
],
[
2.58... | [] | null | null | null | null | null | null | 8.382552 | 3.34375 | null | CO_7955192748215066004074488 | 7955192748215066004074488066768530624471555596641469783462556887299641433907525118674916199938506318605289712154699676909634590932954014841855734173328990 | 13267590013032517223170669064323600759179604414905088739485262906743763934699289362211862782621188509469604371938747599921041312394526249978402852620450574 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.90818,
3.50174,
0.01323
],
[
0.16689,
7.73531,
1.25509
],
[
3.49375,
4.33563,
2.91631
],
[
4.32662,
5.77653,
0.34213
],
[
9.96733,
-0.00822,
-0.33973
],
[
-0.1392,
8.78916,
6.67492
],
[
8.47215,
5.91907,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_998"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256179450406617140682915 | 12561794504066171406829151990351960936748353154771328152115331360022311010129544443410242216415364257969579763220145600090373563068289747149700481994374614 | 2025-04-16T16:48:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.04284 | [
[
1.17811,
1.98643,
1.858025
],
[
-1.398437,
0.112251,
-1.289301
],
[
0.178077,
-1.204196,
-7.169716
],
[
-0.706658,
-0.73001,
-1.383267
],
[
-1.43848,
2.443238,
-1.912766
],
[
-2.013386,
-1.665301,
-0.307055
],
[
1.... | [] | null | null | null | null | null | null | 10.534415 | 3.109546 | null | CO_9298693729370923833027408 | 9298693729370923833027408336492577842770390913020794319255858472935409233572230825204380466868188713482135034858057035696220009522025131645285917927649913 | 370663642490149573148636380588848775684683691556816266609805640011562415209744943986961096325480906497825409055395194178166222097312887182178866236229151 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.52911,
2.38562,
9.19681
],
[
0.72298,
7.22925,
1.0722
],
[
4.1087,
4.19838,
3.13072
],
[
5.01983,
5.23672,
0.05797
],
[
0.19043,
8.87487,
8.70562
],
[
-0.06435,
8.56334,
5.80408
],
[
8.49182,
4.58533,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_6366"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256182538987629352204727 | 12561825389876293522047277934058105359649666220364966999730602471307334498473345430169563795761234399954657964154553806473052621028397455045270300082924447 | 2025-04-16T18:44:03 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.309201 | [
[
1.586877,
-0.997662,
3.063142
],
[
-3.51736,
-1.724442,
0.31737
],
[
-1.454445,
2.800079,
-0.500504
],
[
0.958176,
-3.935146,
0.754649
],
[
-2.619041,
1.141957,
1.809558
],
[
-0.183244,
0.564365,
-0.639107
],
[
-3.... | [] | null | null | null | null | null | null | 5.637655 | 2.742364 | null | CO_7376129137124235563475419 | 7376129137124235563475419705900826086038705248304709291500902763315961229038722393143597669870600083545662692120319249146955474587474856347488270668699780 | 1944633810665673861594738872751478389968544634829188679768306107089283178378750495984438121519950018673762478437230934618842291781696434292206713282769895 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96049,
3.28073,
-0.0082
],
[
0.3574,
7.46285,
1.09868
],
[
3.85975,
3.65964,
2.88539
],
[
4.59164,
5.43644,
0.53862
],
[
-0.19437,
9.12117,
9.09487
],
[
-0.10814,
8.72165,
6.28365
],
[
8.9098,
5.32808,
-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_4156"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256095298397302610082642 | 12560952983973026100826422411636256159250471249877662608346152953491496231471560716466142166333771693199022150038003752102416589063892672516015538266675578 | 2025-04-16T21:43:25 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.781453 | [
[
-2.170671,
0.386995,
2.993369
],
[
1.020723,
2.470865,
0.925916
],
[
-0.376749,
-3.877054,
-0.995934
],
[
0.610714,
3.589303,
-0.65953
],
[
-0.87744,
-1.700598,
-0.084165
],
[
-2.255372,
4.739554,
2.994301
],
[
-1.... | [] | null | null | null | null | null | null | 6.242591 | 3.096612 | null | CO_7842305158434393390461758 | 7842305158434393390461758955953366037284041255469277420365543635408640741219745128177550343886461050858370209429082767544697302329406313129484316376253877 | 11246606896821958150817303756473067761532490324698196029033796560065445946109566240692287077639501623517111609044340372108427973799572009377614126266943287 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.40407,
3.76003,
-0.45303
],
[
1.07627,
7.86623,
0.44901
],
[
4.29271,
4.49554,
2.72435
],
[
5.02121,
5.72284,
0.14772
],
[
0.45615,
-0.23304,
8.84118
],
[
0.17867,
9.03569,
5.29068
],
[
8.88251,
5.35475,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2062"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256050944203177481960550 | 12560509442031774819605501698698374308740458648247217244301486209306831336009842803781667816132214048548472104832834168976217939034954532246399880679210156 | 2025-04-16T20:22:20 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.191307 | [
[
4.402407,
-2.892731,
-1.354009
],
[
-0.060836,
-1.224919,
0.823443
],
[
2.077233,
-1.636507,
-2.527296
],
[
-3.136297,
-0.037411,
-2.494089
],
[
0.126969,
5.583217,
-2.808459
],
[
-2.271672,
-3.09197,
0.387239
],
[
... | [] | null | null | null | null | null | null | 6.937029 | 3.211175 | null | CO_7391260792111141140228835 | 739126079211114114022883586982329949416764358176884438055681201801021307363889771961374792341309695004286910399487576304014168933722892358989621861385989 | 92814609229899888932565931242053847087413410705949605404528428680917679114185589682985648523501558659496604318999187017994605718733068541450270216077805 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.14258,
2.97863,
8.89521
],
[
1.44037,
7.75367,
0.04475
],
[
4.54026,
4.29718,
2.51341
],
[
5.57605,
5.75174,
-0.14097
],
[
0.3891,
-0.47472,
8.46888
],
[
0.54381,
8.99316,
5.1771
],
[
9.43555,
5.03894,
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_131"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1256640411613314336812056 | 12566404116133143368120566570656122409628792157740529680372268804039846175278353552503167324799227406653147807388305469147894533130191448927372538898089453 | 2025-04-16T18:21:33 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.727821 | [
[
0.521698,
3.989045,
-2.655128
],
[
-0.968518,
1.529708,
0.878466
],
[
-1.118897,
2.800007,
-0.965372
],
[
0.62532,
-1.366865,
2.646255
],
[
0.579175,
0.474819,
1.17862
],
[
1.690808,
-4.254689,
-0.643278
],
[
2.211... | [] | null | null | null | null | null | null | 4.820203 | 2.508782 | null | CO_1202891438893751164617370 | 12028914388937511646173700792027654322226024343682202940556311079705997421285701012612155515591593552674071692709475154431797999491421646990256145717148892 | 5725119252861223801513075361095626185081314868445969761447206603886445469298770534020208930184755160253489940447333350462991664075430006805112128020395872 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.34587,
3.77222,
-0.30306
],
[
1.01504,
7.90297,
0.47975
],
[
4.29417,
4.37733,
2.79797
],
[
4.99355,
5.94146,
0.15896
],
[
0.40333,
-0.24788,
8.81062
],
[
0.14755,
9.03898,
5.5305
],
[
8.81899,
5.22345,
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_2073"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7086302840880341224589060 | 708630284088034122458906095118940148512590600916324010253535365225931938339138286357273868732734474714515696207989162320107885336430944756920366670708942 | 2025-04-16T16:06:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.064523 | [
[
-1.387451,
-0.933445,
2.332532
],
[
1.866254,
-0.282904,
-3.129486
],
[
-0.702459,
0.519408,
0.178998
],
[
1.294062,
-0.394615,
-0.034389
],
[
2.038398,
6.641513,
-1.913571
],
[
0.116166,
1.790659,
-1.873534
],
[
-... | [] | null | null | null | null | null | null | 8.145315 | 2.73288 | null | CO_3669700896886229908133959 | 3669700896886229908133959980174555457254604725474639657081309836417728289104667393916280747476825538808581085936031912416342232218685088129217042353048427 | 4686664219488970632458925628548674878497576704165288189502467599132301842456070970327243155031058603263666919263080252488746684935186416269833027343016894 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.9517,
3.49789,
-0.34489
],
[
0.11406,
7.62247,
0.9389
],
[
3.88126,
4.04304,
2.90117
],
[
4.56532,
5.75431,
0.3299
],
[
9.56832,
-0.5179,
9.03392
],
[
-0.03185,
8.8901,
6.10271
],
[
8.64185,
5.56953,
-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_4044"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7089212370471352241523449 | 7089212370471352241523449136241480490701119438217977646751717850046496676244830873285652774263937546288321101702694659687853456164371758484278828930816637 | 2025-04-16T17:31:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.923066 | [
[
4.250191,
2.86098,
-4.195572
],
[
3.010044,
3.98011,
3.936228
],
[
3.687197,
-0.150906,
-0.657883
],
[
1.634734,
1.929297,
3.52978
],
[
-0.865818,
3.422117,
-1.103955
],
[
0.704095,
5.089181,
2.242191
],
[
-2.01882... | [] | null | null | null | null | null | null | 8.864137 | 3.176065 | null | CO_1270465450767893094404445 | 12704654507678930944044451275339492659600552212421948681539831914710678052969744449793985728924483149105189515405160040912236606380022868541479438616981276 | 2362904417265458529828646884567103212435724346169189258483448307083197407463416103591912741681474606300495657372847543301509636903210962452811600499285953 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82357,
2.60714,
-0.13108
],
[
0.48661,
6.9767,
0.80574
],
[
3.81585,
3.6545,
2.81692
],
[
4.69061,
5.0451,
0.18913
],
[
0.07787,
8.82477,
8.9186
],
[
0.05031,
8.51452,
5.98013
],
[
8.88963,
4.96118,
-0.53... | [
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_8959"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7093654140767914085597119 | 7093654140767914085597119312283829200088597048029920979851173130524724097615407581354683554802181067055831429641589387046772578667901174952092216322051691 | 2025-04-16T20:51:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.83253 | [
[
0.550169,
0.542573,
0.911712
],
[
0.26083,
-1.576286,
-4.579725
],
[
1.60871,
-1.666167,
3.338023
],
[
0.834226,
-0.14565,
-3.379694
],
[
-2.263746,
-0.473012,
-0.24102
],
[
2.477081,
-1.780136,
-1.226044
],
[
-2.9... | [] | null | null | null | null | null | null | 7.000016 | 2.823198 | null | CO_1092658801202876712595905 | 10926588012028767125959050676264034592577537843547594935834345286931836029008099629634870857897378497851738236535481423778500999528727510393968881586149688 | 80249976866916548595882972349340052697665789178766368891857907540814216785362384237821136456812407608272758675882678249697501381326686384289046044283872 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55475,
2.86899,
-0.37887
],
[
0.91966,
7.27342,
0.8952
],
[
4.44812,
3.75714,
2.63455
],
[
5.15773,
5.18753,
0.26899
],
[
0.34794,
9.03836,
8.70755
],
[
0.33789,
8.71231,
5.84938
],
[
9.47737,
5.08058,
-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_7873"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7073270009458475980757290 | 707327000945847598075729060360979154098174663789176431660893363286421354171710692549351285812341139495716687987047095777721308464241210809460543981648436 | 2025-04-16T18:59:11 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.880183 | [
[
2.292804,
-0.282183,
1.764486
],
[
-2.79732,
-1.1018,
-1.961496
],
[
2.438369,
3.883998,
-1.557373
],
[
-3.326021,
-1.61029,
1.976648
],
[
-4.490384,
-1.829553,
-1.520795
],
[
-1.903786,
1.034132,
1.159365
],
[
1.9... | [] | null | null | null | null | null | null | 7.096635 | 2.854234 | null | CO_2094904296594978735666700 | 2094904296594978735666700525738109098954091605679925582788586402765667903947300725570065999302880525731311458863958857785795851906134519624338140586993145 | 10711424582731325326287676778036481575100163131176138835672432119431891740119403482584697481919519963595025187514013921795544019670611958134166278167935614 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72868,
2.91708,
9.17655
],
[
0.92501,
7.93177,
0.56746
],
[
4.18976,
4.12354,
2.64797
],
[
5.39253,
5.8094,
0.23121
],
[
0.33254,
0.02121,
9.16768
],
[
0.14043,
8.93896,
5.63468
],
[
8.72055,
5.23542,
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_3932"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7073579628476104758335590 | 7073579628476104758335590965036203136891235385729555079360365444255600049111812760442373098511499297369498917507747526604327803428674239042559929006339115 | 2025-04-16T20:58:52 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.875816 | [
[
2.563647,
5.308542,
0.76636
],
[
0.540527,
1.890423,
3.220862
],
[
-3.753052,
3.328513,
2.589889
],
[
1.066003,
-0.112162,
-1.649834
],
[
0.899326,
1.389983,
-2.438063
],
[
-3.470592,
-3.96308,
0.634149
],
[
-2.368... | [] | null | null | null | null | null | null | 6.764474 | 2.921409 | null | CO_1273153728416737124222295 | 12731537284167371242222953952743618440461581275469942431800618280249150249819523077118259052833351868201829046949019273939523001815931736118717283536712033 | 10850183957850451431381759287592517653600116726469743787142262145404067800883569416614042854604235131132183961868640480716379966399718749609071565482195012 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.00758,
3.6724,
-0.42467
],
[
0.95833,
7.4471,
0.71747
],
[
4.15169,
4.3651,
2.70049
],
[
4.8941,
6.00585,
0.23651
],
[
0.20207,
-0.48787,
9.32324
],
[
-0.19862,
9.04703,
5.81385
],
[
8.65759,
5.15416,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5162"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7071729444551076111740470 | 7071729444551076111740470540397724581807506441808641609176616431464436709467838339479137704598185264093241856430666074160035407063715387570000697605593721 | 2025-04-16T21:13:40 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.444368 | [
[
-1.116336,
3.136037,
-0.193342
],
[
-3.919512,
-1.684755,
-2.012948
],
[
-0.44205,
-1.907533,
-2.882864
],
[
2.13759,
-1.64522,
7.717058
],
[
4.215198,
2.099027,
5.701645
],
[
1.369302,
-0.063008,
-1.427313
],
[
0.... | [] | null | null | null | null | null | null | 8.174902 | 2.798423 | null | CO_3718593611746080691600999 | 3718593611746080691600999592900037111871155636146050862133921444787558389616187929455003323786522440730446625284310984988270307063349104179193391427334273 | 5582751718904380968419354189531510718520816493930857101545012682207595580229194240909409318237173819069906647977772020204240652686582438745951470457014800 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.89749,
3.46336,
-0.05985
],
[
0.39241,
7.51034,
1.2458
],
[
3.81319,
4.34676,
3.06432
],
[
4.60429,
5.83663,
0.15062
],
[
9.34107,
-0.5577,
9.2637
],
[
-0.29786,
9.02658,
6.27335
],
[
8.60298,
5.61501,
-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_971"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7077921924071120249246184 | 7077921924071120249246184803240037984773422077045720407935602350431615624894362142261906683000609847240915706843237416227256807094728306987269119598679733 | 2025-04-16T18:29:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.227244 | [
[
2.918178,
-1.817648,
-1.098328
],
[
0.102017,
-0.08149,
2.694648
],
[
-1.267553,
-0.421864,
0.296027
],
[
-3.982916,
-3.330356,
-0.049456
],
[
0.109628,
1.912029,
0.141379
],
[
-2.445585,
-0.616229,
-1.585482
],
[
... | [] | null | null | null | null | null | null | 8.311351 | 2.736682 | null | CO_5291952498984104584603790 | 529195249898410458460379042859606815585298839509773790003827906057178388382390997194644953252276127213498394339170095566395493125442142233418471287179231 | 4111243464867728577131235903972786351361152718192616205352541589330938158102470779950628160942809129657640277298731842366574976161356728361993976499819550 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07332,
2.6944,
9.35091
],
[
1.03578,
7.67902,
0.49107
],
[
4.3547,
3.90495,
2.49745
],
[
5.35184,
5.44842,
-0.14375
],
[
0.53405,
-0.37871,
8.89126
],
[
0.12195,
9.07765,
5.29839
],
[
9.23849,
4.8729,
9.0... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3710"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7082040658876406721122041 | 7082040658876406721122041484771540341025336019078582094211703680260252032109467649008523340495568522760981828472164926891500878856572377362656795552071758 | 2025-04-16T18:22:24 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.586056 | [
[
-3.592676,
-0.513198,
-1.909159
],
[
1.386285,
1.245923,
-0.650275
],
[
1.529732,
0.597457,
2.092037
],
[
-2.789886,
-3.522232,
-3.893542
],
[
-0.404206,
0.493674,
0.392568
],
[
0.270771,
-1.827989,
-1.731074
],
[
... | [] | null | null | null | null | null | null | 6.685971 | 2.757339 | null | CO_4121973656612308331266313 | 412197365661230833126631381924999228352235967938293717085914454551325276007037843721004461144301594382834253774403582232074055850966346038253396742872317 | 1429678156466722861766564499274505215763098623757893087767294011888626627889841005503845982351125263831774961644980741913418417426921617686140596491985510 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
8.05784,
3.57309,
-0.31421
],
[
1.51144,
7.61695,
0.64348
],
[
4.69012,
4.37826,
2.89902
],
[
5.7519,
5.87222,
0.6577
],
[
0.34432,
-0.38654,
9.32153
],
[
0.31796,
8.81879,
5.88617
],
[
9.31393,
5.22171,
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_6907"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7083383011601760725459736 | 7083383011601760725459736516698102979059637987231957989970645167351718219320485358599173160306338085221379055954687090992258376850986898335885725486400058 | 2025-04-16T21:44:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.856045 | [
[
-2.683099,
0.254889,
-2.452864
],
[
0.289194,
4.497472,
-0.269071
],
[
-1.754159,
-0.453123,
2.704524
],
[
3.057555,
-0.625617,
0.452769
],
[
1.258415,
-0.280629,
2.227907
],
[
-5.848442,
5.052888,
-2.462711
],
[
1... | [] | null | null | null | null | null | null | 9.277175 | 2.885718 | null | CO_2107295458951824978814440 | 2107295458951824978814440367160141827456598915685893653693762755978942893541638438611335679276794008828518976827334731144355294693092675271044774761645582 | 810777461413944094391789091335477083263252227993942596789380533458174563923014509033522777091461258517861254834892829633198561729069019107462218789467229 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04901,
3.32617,
-0.29089
],
[
0.53506,
7.26472,
0.57009
],
[
3.95001,
4.22317,
2.68814
],
[
4.5482,
5.54469,
0.11717
],
[
-0.36784,
9.12767,
8.72757
],
[
9.65195,
8.53936,
5.40477
],
[
8.29259,
4.79644,
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_7032"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7079417433067817793716592 | 7079417433067817793716592068485840784646356038494858601581287075568224008823712934835459392495491491857318961135463283292673433427545331520849389720776940 | 2025-04-16T18:42:12 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.444256 | [
[
-4.501834,
-1.588027,
2.984304
],
[
-0.007802,
-1.182456,
-0.524585
],
[
-1.884177,
-3.850471,
-4.759442
],
[
1.686223,
-1.582197,
-2.874228
],
[
-1.887914,
1.001337,
-3.569204
],
[
0.045963,
-0.280127,
2.000992
],
[
... | [] | null | null | null | null | null | null | 9.450891 | 3.084098 | null | CO_3973421204968517688229572 | 3973421204968517688229572549125217172215893777336974682504839115788240604186117880001049728174214797007313270340772359198601498610608725827371562405998262 | 9107332476929541470330377836135907735892889999615875255920128148125861423837668222873341811816654821836192257299580215845147062994620940099588883911990469 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.6302,
3.08892,
-0.3378
],
[
0.94074,
7.15436,
0.7361
],
[
4.47618,
4.05246,
2.80322
],
[
5.42584,
5.49141,
0.38417
],
[
-0.06189,
8.98163,
8.95465
],
[
0.10734,
8.80142,
5.91348
],
[
9.11208,
4.36025,
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_5790"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7080750386817914023299957 | 7080750386817914023299957393002494005305395362347759991461883363975719419198627388979409368124934960127069732258569309555373772823787849988610369445727044 | 2025-04-16T18:56:50 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.119241 | [
[
2.577465,
2.417524,
-2.442419
],
[
-1.042574,
-2.34555,
0.713119
],
[
-2.734119,
3.429332,
-3.429441
],
[
-0.102996,
-0.007249,
-1.183206
],
[
-3.033018,
-1.641284,
0.361929
],
[
-4.950699,
1.128269,
-2.12555
],
[
... | [] | null | null | null | null | null | null | 6.314636 | 2.389889 | null | CO_2213238591904451416061597 | 2213238591904451416061597830776577472961403699982219016348796386353216940116616559114400442132432642447188145862158658954601430607763946378621597190805165 | 2219775796470276721975560729775794951817477036653279905214034349823848214025260923360677894840189821828961346088739239730953796720137086397842536579583098 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72367,
2.89625,
9.43753
],
[
0.45803,
7.78835,
0.9211
],
[
4.24254,
4.09896,
2.93987
],
[
5.06634,
5.78836,
0.291
],
[
-0.21775,
-0.27674,
9.43783
],
[
0.03613,
8.76318,
6.07638
],
[
8.49834,
5.09974,
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_1546"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7086094326235947145471723 | 7086094326235947145471723576830158010150510542557419682602600343637252623000792827763220945211167271780203210569951492477674826129895126430278843186711195 | 2025-04-16T16:07:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.37411 | [
[
-2.135403,
-1.272095,
-0.76191
],
[
0.086839,
-1.772173,
-0.85386
],
[
-0.089666,
-5.150562,
4.178811
],
[
0.561998,
-0.198326,
1.12669
],
[
1.171349,
1.695465,
1.336776
],
[
0.99397,
0.342863,
1.204194
],
[
1.5796... | [] | null | null | null | null | null | null | 8.170907 | 2.399779 | null | CO_9098415251080048602588825 | 9098415251080048602588825648595224620326570659180617036600155264422591052978853658546847340078154087342742193399769223938269527183086683777358373162232435 | 7461004993608192411955455804965300028980632847820342713246824989356418881459760083610653046062552738810293077385117998917005105681819317483265139972822106 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74991,
2.92799,
9.34787
],
[
0.44629,
7.86271,
0.539
],
[
4.10665,
4.19857,
2.84386
],
[
4.89114,
5.52391,
0.18024
],
[
-0.27167,
0.04615,
9.11125
],
[
-0.04167,
9.17275,
5.7198
],
[
8.71138,
5.02244,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_907"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7096835603202634876999506 | 7096835603202634876999506562801444754167636199410259286166950194351746223614560522330374262391245944097994136723491523056944057984609422063241836598635742 | 2025-04-16T16:29:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.143386 | [
[
-0.761103,
-3.437928,
1.841867
],
[
-1.500464,
0.113253,
0.146974
],
[
-1.266758,
2.844593,
3.381787
],
[
-4.419206,
0.559554,
0.447575
],
[
-3.922993,
1.632877,
-0.274433
],
[
0.06208,
-1.081043,
-1.770922
],
[
1.... | [] | null | null | null | null | null | null | 7.292141 | 2.912718 | null | CO_9598392403914030502334681 | 9598392403914030502334681932509028784103484129719110959527777513950456118840588798716586266132190284584490149437397352748637759815729279079275732498804505 | 4249878151307900232063607131842301410484478423174534866525047575425899281711821132884409265725350423846153868007639686655994629197645287340808479801493606 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.33332,
3.0057,
-0.30764
],
[
0.74027,
7.18138,
1.0367
],
[
4.05521,
3.67871,
2.77236
],
[
5.215,
5.1095,
0.29755
],
[
0.03028,
8.93143,
9.00638
],
[
0.05925,
8.70498,
6.10249
],
[
9.05358,
5.22328,
-0.571... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4813"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7096164014803309101374652 | 7096164014803309101374652695364548675748961294414518496063087004833835299415021200443699262665951925059251004386310216825029593784054403555544722145379734 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.838395 | [
[
-0.692241,
-4.049752,
2.039483
],
[
-2.263374,
0.014984,
-3.122855
],
[
-1.550467,
-0.924478,
-1.655382
],
[
1.00514,
-1.096428,
3.854398
],
[
-3.383859,
0.958103,
0.76615
],
[
-3.134231,
-0.255119,
5.585234
],
[
1... | [] | null | null | null | null | null | null | 6.888804 | 2.786161 | null | CO_1276138515554883667149924 | 12761385155548836671499247049333899384307064528261175773695774224351770493127738900740423377599113776836497998219709521431661313275320370508026099510823684 | 8072230802578057990195718028189017193058906553880119072095443378880606373577567107477809836818643573110683996494416870561902885759989301393863045971915995 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.0408,
3.84476,
-0.37409
],
[
0.64284,
7.89931,
0.96549
],
[
4.15934,
4.3642,
2.69938
],
[
4.79042,
5.83035,
0.02699
],
[
-0.2014,
-0.21985,
9.20746
],
[
-0.13877,
8.60948,
5.83097
],
[
8.41909,
5.53306,
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_8202"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7094018076504426148750572 | 7094018076504426148750572958345750340788126314090584250403459309002520011935319557759762993799581639677609494719595406396153267480112687366480065823146688 | 2025-04-16T18:08:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.34554 | [
[
-3.186612,
0.852871,
-2.438424
],
[
3.263079,
1.902037,
-3.73752
],
[
-2.084902,
-3.998681,
-1.507372
],
[
2.60055,
-3.584348,
3.313701
],
[
-2.150383,
-0.624587,
-1.01151
],
[
-0.005301,
-1.507202,
2.468833
],
[
0... | [] | null | null | null | null | null | null | 7.781986 | 3.017706 | null | CO_8065098568050888374277113 | 8065098568050888374277113664237814873925089603656646334531720011671243901608860206663536818940247355548913510173481034121106736930527544473888705467115274 | 9814378515698083408159791483986523997002611596588563405173587147506457301637584224979260627740641608404734414436404721744152904285582429573750255413754131 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.09767,
2.92562,
-0.17492
],
[
0.33679,
7.33981,
0.96785
],
[
3.95051,
3.83345,
2.82525
],
[
4.59576,
5.18905,
0.12988
],
[
-0.29067,
-0.46232,
9.50483
],
[
-0.02774,
8.6155,
6.15122
],
[
8.45575,
4.46716,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5239"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7095206645826903660502019 | 709520664582690366050201953066552283433766720334478742372613256211039666162130997266014466123931075878366008562539665250962507653452688564926929016078036 | 2025-04-16T18:43:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.78971 | [
[
-1.167795,
2.583214,
1.782335
],
[
-0.8964,
-0.403288,
-1.923773
],
[
1.956355,
-1.477924,
-3.076727
],
[
3.307759,
2.683415,
-5.936673
],
[
1.017929,
-0.29591,
-0.771759
],
[
0.923804,
1.283219,
0.896887
],
[
-4.7... | [] | null | null | null | null | null | null | 7.306577 | 2.870687 | null | CO_1611236923853240927879645 | 1611236923853240927879645456390486013281431731469658990865820034209256320616119451270470611033547978871167421380052566954463111416584742152886543693496332 | 9545300879959695154424302043893959353396072567581807212563705171866054527385967243136985957277190259313875618332652657025233388445608788364411999658445948 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.302,
2.78171,
8.84924
],
[
1.28394,
7.80715,
0.42311
],
[
4.55354,
4.06546,
2.53389
],
[
5.54266,
5.39555,
0.00794
],
[
0.77237,
-0.33891,
8.47938
],
[
0.06299,
8.84221,
5.2771
],
[
9.31589,
5.17656,
8.51... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1304"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7108579526501915665330628 | 7108579526501915665330628992134773887598184139670027292215536380397833913477457512650250682241160921843875622623987650215502534535668485838926036570642216 | 2025-04-16T16:22:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.081414 | [
[
0.041803,
0.247135,
2.393298
],
[
-1.332926,
-1.206096,
-1.926553
],
[
-0.671993,
-2.797069,
3.978197
],
[
-4.018881,
3.314909,
3.939659
],
[
2.766688,
1.449628,
2.269154
],
[
1.566925,
1.215234,
4.0567
],
[
0.2247... | [] | null | null | null | null | null | null | 6.531534 | 2.888293 | null | CO_6606181230626286776340809 | 6606181230626286776340809687854665471992459210575702881191937843849351673904023384628297131661187125386815667847123657475408139489903508718188707587788943 | 5282544260551052447527849128157446024015369988786414156222862523576619446819419556465195958066750424486172773812886729666656383563618738399080081738263097 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.13218,
3.37957,
-0.0865
],
[
0.86521,
7.33178,
1.05114
],
[
3.84106,
4.28479,
3.01067
],
[
4.93725,
5.54874,
0.5173
],
[
-0.39517,
8.99491,
9.00448
],
[
9.65254,
8.7322,
5.64834
],
[
9.05567,
5.49013,
-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_3417"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7104238371264719840212172 | 7104238371264719840212172817084889613616503984408411491221100308564442462281200623116270140817744282152084335197630569164263602608212932435597820035529677 | 2025-04-16T18:08:36 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.82452 | [
[
1.067687,
2.036428,
4.346346
],
[
0.818091,
4.341629,
-0.627225
],
[
-2.748951,
2.154402,
-0.014321
],
[
-3.314091,
-2.266198,
2.00979
],
[
-1.648365,
-0.637575,
0.989184
],
[
2.661522,
-1.843289,
-0.865772
],
[
-1... | [] | null | null | null | null | null | null | 7.274449 | 2.960158 | null | CO_2063415719957301475217703 | 206341571995730147521770325666644383977690791016047223138125989704170036043056556494779463073672104580471947102428218018919628134844698024162093584270033 | 12929268495702936486018402372734247155856920561491873360828402047519564355591416056417790731966350917378920725370561387368287309417803921486023992076411510 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.50648,
2.94845,
-0.40266
],
[
0.96175,
6.97389,
0.75265
],
[
4.40166,
3.79891,
2.65159
],
[
5.46175,
5.35021,
0.09258
],
[
-0.06283,
9.04221,
8.88343
],
[
0.18555,
8.78659,
5.95778
],
[
9.40555,
5.10876,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5805"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7111965675585161926107709 | 7111965675585161926107709285557953260089444886801991888276720385430366869293672650316315708661367766203574941320120839010970796111343357349535349055070185 | 2025-04-16T17:58:31 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.045374 | [
[
-0.791555,
1.066891,
-0.865269
],
[
-0.644939,
-0.465488,
-1.059495
],
[
3.036843,
2.113741,
0.501887
],
[
-2.265904,
-2.116411,
1.110731
],
[
0.31056,
1.849437,
0.570253
],
[
0.140399,
-0.889047,
-1.700785
],
[
0.... | [] | null | null | null | null | null | null | 6.109381 | 2.553342 | null | CO_3198408423996508125805492 | 3198408423996508125805492478070582848411544081405756210275821988678158749057087007867644508434027693054346774215366184149666985221033691947109201396800522 | 10564440390625360809783693203488660013083773450316554323030595519782095596725595658090704708994616493480112084571718172113644992080482256100055749414783051 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55467,
3.65624,
-0.07041
],
[
0.81763,
7.99994,
1.47076
],
[
4.10901,
4.28199,
2.93361
],
[
5.22504,
5.7903,
0.56325
],
[
0.11977,
-0.40721,
9.74226
],
[
0.26453,
8.70224,
6.33141
],
[
9.1885,
5.96563,
-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_9063"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7111661059257906116130916 | 7111661059257906116130916197317740488723054536110888444839787827105133448258887338214215854152058264773232528578325877450520568678899351892666540064661143 | 2025-04-16T17:03:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.032449 | [
[
1.916787,
-1.550732,
0.258036
],
[
-3.464378,
-2.784226,
0.863711
],
[
1.875196,
1.768641,
-0.457964
],
[
1.351632,
-1.984751,
0.049789
],
[
-0.982841,
-0.809799,
-2.311655
],
[
2.359797,
-2.226857,
1.995357
],
[
1... | [] | null | null | null | null | null | null | 6.503622 | 2.798225 | null | CO_2954697655903652262612297 | 2954697655903652262612297505703850061495576177143821795304782658290464408707017715674006187454944686019930192415090154195703865294074895625771114581888429 | 12337706086971637470725936208597198636204771700987285181254792735197413044809025997365419832340307900740760966391938359716570831530267541852145832414275962 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83668,
3.92357,
-0.35877
],
[
0.81503,
7.98426,
0.59153
],
[
3.98409,
4.48052,
2.96307
],
[
4.69259,
5.97468,
0.12503
],
[
-0.34614,
-0.10054,
9.14586
],
[
9.46704,
8.78677,
5.44313
],
[
8.2914,
5.43982,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8184"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7111912125243579934028603 | 7111912125243579934028603409889069832330533592393452879527532689832679670621741728329097287629603574815253562961795169320921802706474059518801753523262231 | 2025-04-16T15:43:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.150357 | [
[
2.463982,
-0.698519,
0.054145
],
[
0.126654,
-1.930624,
1.640805
],
[
1.840086,
0.208081,
-1.950827
],
[
-1.518192,
4.201406,
-0.590742
],
[
0.690801,
0.816244,
-2.754328
],
[
-3.658518,
-0.555446,
1.505729
],
[
1.... | [] | null | null | null | null | null | null | 8.8866 | 2.905231 | null | CO_5729654614029672695825183 | 5729654614029672695825183499722847489433354209880306320188874179258046377224337503147303008147341978101654656535209967425824153064915465458003897311631017 | 7934865696053814341872303165553991619162639480706407110373385965931755321405763984079204757392456932401861384424891362311403544816206165508495250123395555 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.03699,
3.12,
9.33736
],
[
1.1795,
7.61205,
0.11124
],
[
4.48045,
4.11256,
2.64396
],
[
5.35799,
5.82852,
0.07583
],
[
0.52469,
-0.42674,
8.60987
],
[
0.19174,
8.9112,
5.09876
],
[
8.98053,
5.16888,
8.5603... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_823"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258042056377267258958447 | 12580420563772672589584470698079806964865377668421584222721823763221334205982170471582287433684730809146845552279162058136015266417047461581150983207599907 | 2025-04-16T18:09:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.251469 | [
[
-3.017947,
-1.053981,
-1.154213
],
[
3.704696,
0.93601,
0.384683
],
[
0.689407,
0.981762,
-4.046302
],
[
1.147903,
1.450962,
1.992385
],
[
0.406489,
-1.047621,
2.762424
],
[
-1.771267,
0.755349,
-1.114144
],
[
-0.8... | [] | null | null | null | null | null | null | 7.806964 | 2.775362 | null | CO_1296455622541649427697765 | 12964556225416494276977656615593818086396206874126863411091655779935465889960108224568059082164789746751589830574223242694309347941932913938280615706938890 | 6344194178954371873883928996197095134340644208895473159858803050869659675637278369421291069442626531782649101164845488685078847462068600425721157932789414 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.98998,
3.30304,
-0.16643
],
[
0.12297,
7.65361,
1.04864
],
[
3.8966,
3.96779,
2.94364
],
[
4.6537,
5.61362,
0.23945
],
[
0.0363,
-0.25347,
9.57871
],
[
-0.18193,
8.81295,
6.29865
],
[
8.75945,
5.47379,
-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_3593"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258038025708774981583795 | 12580380257087749815837958664288653571926895679926303792311299011929156196334918197176087594932910152017396780002848745185397491176393708652795265857548385 | 2025-04-16T18:04:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.849968 | [
[
-1.188567,
1.999362,
-0.869639
],
[
3.398665,
6.363061,
0.575529
],
[
-2.475082,
1.62747,
-0.922649
],
[
-0.235326,
-0.649943,
2.392266
],
[
-1.714805,
0.043218,
3.93484
],
[
0.436951,
-3.510255,
-2.905166
],
[
2.4... | [] | null | null | null | null | null | null | 7.871723 | 3.010527 | null | CO_4329467770051270174197711 | 4329467770051270174197711364917911672207689050122327434967741180294634823759993840280919480662281884345632157747704146691075516672385541594313705422570488 | 10442436023015974431119143664924890180190459468453807804890105715314722441005936024356387137438801209293278021454984339477266931389605428542554051011503684 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.01484,
3.50196,
-0.44758
],
[
0.57995,
7.51697,
0.87549
],
[
4.02849,
4.34335,
2.83158
],
[
4.76694,
5.82957,
0.09545
],
[
-0.03186,
9.19954,
8.61469
],
[
-0.14951,
9.05365,
5.93954
],
[
8.30502,
5.22712,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3019"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258558299304651890874692 | 12585582993046518908746923328490209823981363282582538574908216024336146361986102885634277794314882527958640659472876686434130362559543773736446705860232629 | 2025-04-16T18:21:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.221504 | [
[
1.669914,
2.173214,
0.599329
],
[
-2.988393,
-2.406174,
-4.747753
],
[
-0.901062,
0.695403,
-2.239192
],
[
1.766512,
0.181794,
-2.56982
],
[
0.160476,
3.251478,
-2.002124
],
[
2.261989,
-0.342877,
-1.087719
],
[
1.... | [] | null | null | null | null | null | null | 6.298176 | 2.580284 | null | CO_1308760545265724006398237 | 13087605452657240063982378111593255694599141890770337932027755649552635216980327967488764479335421113262636602293935596500776595363232785475590172636514792 | 2464668049540884914973347334578245098976506245014109332017778982908559723703119515093351858646408441000914820543440546268709154410177488978062591372369088 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.23767,
3.89127,
-0.40563
],
[
1.04015,
8.07442,
1.01653
],
[
4.05412,
4.23804,
2.76158
],
[
4.90637,
6.09131,
0.40087
],
[
0.2457,
-0.19233,
9.24038
],
[
-0.18272,
9.18115,
5.92727
],
[
8.8223,
5.48979,
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_7547"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258368642848955619140104 | 12583686428489556191401049901939215750166187525891382184416905751387354817478423350194831348304267271985125415111908057227789572020073776480026638515049708 | 2025-04-16T18:47:54 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.808424 | [
[
1.603496,
2.17773,
1.168125
],
[
-3.171188,
-1.874938,
-0.227458
],
[
-1.866863,
-0.458915,
-2.359802
],
[
-0.206111,
-2.284033,
1.044448
],
[
2.198186,
-2.755379,
2.078353
],
[
-5.12682,
-2.085881,
-0.385733
],
[
... | [] | null | null | null | null | null | null | 5.548331 | 2.920862 | null | CO_5796281921928031955949589 | 5796281921928031955949589145550265053027630604926181234917707053592602035094958762229642209157624070758023700549403993818355773415575734523543999663887051 | 9896072571438270298999643438230513702827506191742979008857241976471485039609382212596379688153024193628997626582533557537682182046258243071645814377288591 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.44079,
3.61019,
-0.37314
],
[
0.96925,
8.03353,
0.66925
],
[
4.22801,
4.29517,
2.87729
],
[
5.17887,
5.99279,
0.18827
],
[
0.19845,
-0.0634,
8.9785
],
[
0.21312,
8.85663,
5.69343
],
[
8.87017,
5.28049,
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_2099"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258292996883834881405275 | 12582929968838348814052753585937081060683310558775841881764589074476075826151644743397734629555472560793567382629133360891116643456289069740235341330156064 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.546567 | [
[
2.127927,
-1.611298,
2.42791
],
[
-3.121413,
-3.025977,
-1.145757
],
[
3.065323,
-1.382721,
-3.777973
],
[
-0.693794,
-0.117231,
-3.757695
],
[
1.250596,
-2.112623,
-0.162842
],
[
3.092371,
1.311756,
-1.384902
],
[
... | [] | null | null | null | null | null | null | 7.292896 | 2.826804 | null | CO_5175984584058776597782308 | 5175984584058776597782308975602513889552586416961869095730313750826921258426276905495517420360035203341187948857638962242838038066559554954888876162401269 | 8471698330062075834845933696257956405668009116984458793445142851028638576325506783736095139976049378239326219115470317718209389990342416721645595222674030 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.28228,
2.46895,
9.47745
],
[
0.55055,
7.28087,
1.50623
],
[
3.75058,
3.96967,
2.87491
],
[
4.57751,
5.14625,
0.11008
],
[
0.29694,
9.66764,
-0.51284
],
[
-0.03802,
8.74428,
6.52027
],
[
8.69853,
5.21605,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1618"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258276098046735910657963 | 12582760980467359106579636070931641229412283432175226374286662622072192994993715091422304361679065699658241945068773365343956928018180984766054134274209460 | 2025-04-16T17:32:26 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.41181 | [
[
-0.879005,
3.714746,
-2.661516
],
[
1.561254,
-0.611273,
2.615039
],
[
0.233732,
4.533748,
0.108022
],
[
-1.176291,
2.494008,
1.346642
],
[
3.676303,
3.57882,
-1.083236
],
[
1.713552,
-0.147405,
-2.572914
],
[
0.09... | [] | null | null | null | null | null | null | 7.803167 | 3.146287 | null | CO_9704160639876541281309795 | 9704160639876541281309795565670987837950936256183718755397345656922642540034512976288855610341493683407969840062853344399521450189615195518527789036555688 | 12992246877893699476602609414657102837601522363189151849022689266330641158155379312623189479657286461251099219948697951582142445674019644670175942569046433 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.72043,
2.61974,
9.43293
],
[
0.82269,
7.6565,
0.13027
],
[
4.18291,
3.94479,
2.67095
],
[
4.99535,
5.22812,
-0.1484
],
[
-0.24657,
9.20093,
8.2116
],
[
-0.20054,
8.59294,
5.47766
],
[
8.50614,
4.98301,
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_6713"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259100098218350138062109 | 12591000982183501380621095188536889141339167897881889649003683019303100078089503514671864717542307690806561496285676917573056697992091539208602786930121080 | 2025-04-16T16:44:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.238288 | [
[
-0.840481,
-1.906266,
-2.190146
],
[
-1.373042,
-2.147951,
-2.291006
],
[
0.681154,
-0.035923,
-2.189848
],
[
-2.552264,
-2.919883,
2.083176
],
[
-2.218854,
-0.471487,
-2.250303
],
[
-1.391648,
2.630035,
1.465586
],
[
... | [] | null | null | null | null | null | null | 5.841258 | 2.763675 | null | CO_6760918139249563148189508 | 6760918139249563148189508493394023956037394297987808640080906263279788684682988413994831204135432277003029848841524534929218199727735520911855240084899235 | 2260242953403365939510827934119913601232603946732355733983027829486865499459104984151042703903549545222382557726271602668312173218975104212135752184345118 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.60035,
3.81677,
-0.26692
],
[
1.30199,
7.94622,
0.28559
],
[
4.3404,
4.40166,
2.61221
],
[
5.3768,
5.91349,
0.10856
],
[
0.80921,
0.01147,
8.82168
],
[
0.65755,
9.09518,
5.30499
],
[
8.85757,
5.67183,
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_9846"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259124236626232978880793 | 1259124236626232978880793894814260300492546074668402217444227175675944203291228747200928577117913766919356698765664788730639733499171383289495938181621355 | 2025-04-16T21:23:51 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.136157 | [
[
1.193442,
0.405834,
-0.566181
],
[
0.968013,
-2.662078,
-2.609584
],
[
-0.570055,
-2.77354,
-0.60176
],
[
-2.671592,
-1.209526,
-0.658881
],
[
1.269555,
-0.869602,
-0.019741
],
[
0.492158,
1.675182,
0.825401
],
[
-... | [] | null | null | null | null | null | null | 5.540153 | 2.528821 | null | CO_3606654819704074219639364 | 3606654819704074219639364678064498560640175948752946019111673555845542355714457563541054026985551141346907075160351057259929853736709284909508497092394127 | 5198717425433995891164453355671910060444764895966909405509024749499381669098960927516318812361520486184706662807065294443751121428251985636777249890177334 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77022,
2.92662,
-0.29003
],
[
0.26258,
7.60302,
1.10047
],
[
3.97955,
4.26951,
3.07466
],
[
4.77229,
5.21307,
0.21285
],
[
9.46718,
-0.39062,
9.3569
],
[
-0.23877,
8.77822,
6.32239
],
[
8.62116,
5.23166,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4104"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259427351619717714502519 | 1259427351619717714502519680570838496904238654260384436307292759762666031733528474937042479877123109680122353165873691477680874657515583592068093052732091 | 2025-04-16T17:30:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.261571 | [
[
-0.928265,
-1.406528,
-0.293689
],
[
4.038537,
0.515475,
-1.989594
],
[
-3.593996,
2.785235,
-3.256411
],
[
2.946332,
2.120626,
-5.341231
],
[
1.546548,
-0.350414,
4.312901
],
[
-2.382751,
-0.41271,
-2.944742
],
[
... | [] | null | null | null | null | null | null | 6.458071 | 2.812829 | null | CO_1193642563274272746346845 | 11936425632742727463468453465453282090028547096640680641177152285632520534644212182981343191180431332623768243041579068285378897435360966961954818306082669 | 5655780668695177599611594069562277698453003023139279738852870527315964946790867374284745737277892313065520008070645745757817470078785789715685272655745623 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59275,
2.98932,
8.94987
],
[
1.27806,
7.43595,
0.22445
],
[
4.79832,
3.98829,
2.49184
],
[
5.70684,
5.59463,
0.05269
],
[
0.77504,
-0.42427,
8.36337
],
[
0.46927,
8.95053,
5.21491
],
[
9.28934,
5.19566,
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_3193"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259443336001015944532752 | 12594433360010159445327523923080311256121755305936152331871795007996880777576048079844214634931075457237447202949814362230640009188421073926620526686818452 | 2025-04-16T21:43:16 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -459.433737 | [
[
3.017185,
-1.670801,
0.142885
],
[
0.974275,
-1.77978,
0.943652
],
[
2.952218,
0.554088,
1.673164
],
[
-4.290626,
-4.674268,
0.276954
],
[
-0.074581,
-0.699341,
-0.256119
],
[
-0.749112,
-0.833737,
0.191586
],
[
1.... | [] | null | null | null | null | null | null | 6.350981 | 2.530918 | null | CO_1219995333137856838591742 | 12199953331378568385917424120204799444940704715189120239897495228885969632039605987161101836507389378155608870619257401988303048429970220877028453796383027 | 7149136057407030156073007477813266025379095882304309318554295453857962558899049787446620266126104896459125038993978230364231861313455113995812276178785128 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.76489,
2.95919,
9.23817
],
[
1.14646,
7.75799,
0.35333
],
[
4.27616,
4.19643,
2.68315
],
[
5.20248,
5.75866,
0.08133
],
[
0.22845,
-0.44493,
8.83123
],
[
0.27914,
8.88194,
5.44246
],
[
8.94514,
4.96829,
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_4923"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1258865520413326864600668 | 12588655204133268646006686503661481858963850626947110936938944512341828600118521707254522388152663075435058469559750713545570123731864470344910927946255583 | 2025-04-16T15:43:19 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.850792 | [
[
0.840378,
1.944395,
-1.57026
],
[
2.440886,
1.386564,
-2.018224
],
[
-1.778152,
-2.033756,
2.845772
],
[
-2.783315,
2.704323,
0.603512
],
[
0.637478,
-2.133803,
0.000087
],
[
-1.575316,
-0.76984,
-1.053342
],
[
0.5... | [] | null | null | null | null | null | null | 8.086648 | 2.871103 | null | CO_1557766076586029466246820 | 1557766076586029466246820601611838063673837732530995536270228678042995394189897088565643142178005479651545687392114921725093104859458454144241437985755482 | 12519118148680750074670676237594085621704551853538087614251422179216749694943229401660820919326596704195810836374457805492855923527207717807182045361775503 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.2638,
2.89741,
8.88034
],
[
1.38217,
7.76541,
0.00154
],
[
4.60965,
4.26876,
2.38114
],
[
5.54772,
5.69503,
-0.20099
],
[
0.30969,
-0.41619,
8.4882
],
[
0.42008,
8.97874,
5.16648
],
[
9.38459,
5.08072,
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_125"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259672995690617373503358 | 12596729956906173735033587117639215858193262687871262795108900477631455045409349020663193166514993854809011133722081795877694700295663683127683240229254189 | 2025-04-16T21:37:17 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.895775 | [
[
-0.611696,
-1.642706,
-4.222861
],
[
1.766833,
-2.228234,
0.375144
],
[
-2.881836,
-1.270332,
-2.246035
],
[
-1.046976,
-1.651749,
-0.18788
],
[
2.127129,
1.119297,
0.169178
],
[
0.121799,
-2.500667,
-0.145007
],
[
... | [] | null | null | null | null | null | null | 7.216448 | 2.83357 | null | CO_7711666459143877598922297 | 7711666459143877598922297164624309369130973183370870522273040556468065115170156048397706210846477889036593598883094876187097845591399619453862220889760774 | 12116773945568074749405218616410069647173039791183866726994187807686494810321417376189652824462902187327439935547827012157323433375082163670625745588881562 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04477,
3.22856,
9.22697
],
[
0.815,
8.17888,
0.67652
],
[
4.35089,
4.42523,
2.83465
],
[
5.33134,
6.0596,
0.15896
],
[
0.08396,
-0.03009,
8.85622
],
[
-0.06108,
9.05382,
5.58636
],
[
8.89936,
5.45856,
8.7... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4492"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1257110609567707142358847 | 12571106095677071423588472139298917170506235103002071485296206458086898485890642054387294010345747254325135758240724076997547261398500425418802517679550971 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.73653 | [
[
2.617953,
1.382753,
0.373505
],
[
-0.015562,
0.441653,
1.624702
],
[
2.634152,
-0.197684,
0.145899
],
[
0.559734,
1.406345,
-2.294898
],
[
-1.426865,
4.631213,
-0.99555
],
[
-0.898713,
1.125201,
2.276988
],
[
0.183... | [] | null | null | null | null | null | null | 9.560968 | 3.34137 | null | CO_3929503014502620041420205 | 3929503014502620041420205573122679403418149110277114879547022229087943981364432768927638667268097025942276969685181642265275764157673931485839074027633417 | 6512575062520331829622111213639932603168378836775669156242452017327584240794657007604844268081777442316874753965923332842664613219320346984091259533206541 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.07582,
3.01343,
8.7693
],
[
1.25741,
7.88764,
-0.15054
],
[
4.43225,
4.35948,
2.60159
],
[
5.30526,
5.79934,
-0.02009
],
[
0.3594,
-0.14948,
8.46944
],
[
0.20965,
9.05818,
5.07246
],
[
8.95226,
5.35563,
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_2019"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1257274918022622129839991 | 12572749180226221298399911532173368617231200566549275077364607327580931081475162570666658980697358854968409439697749496198755058511233070130557413617990667 | 2025-04-16T16:46:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.816516 | [
[
-0.567334,
-3.924061,
2.467208
],
[
-1.692835,
-0.44215,
-0.784809
],
[
-4.558333,
-1.001935,
-2.979899
],
[
-1.038004,
-1.85073,
-5.299208
],
[
0.626794,
-1.835164,
-0.149919
],
[
1.272888,
2.887539,
1.026247
],
[
... | [] | null | null | null | null | null | null | 8.455837 | 2.95356 | null | CO_9885614535538248612944437 | 9885614535538248612944437250019623536650975833248420935518049605655252545726991588249854048620722355306397156981216619498039716462770224782613652556243791 | 1377447693667081492384098916354055554932066553927660394331716299401671115718838825544320399946389116875275999109000367871928619160230817032324094394094655 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.77892,
3.3818,
9.13203
],
[
0.75813,
8.01801,
0.23033
],
[
4.22688,
4.46503,
2.79015
],
[
5.10675,
5.91075,
0.23108
],
[
0.11545,
0.03235,
8.79701
],
[
0.1497,
9.0235,
5.43557
],
[
8.55522,
5.43841,
8.416... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5551"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1257097118932032312275238 | 12570971189320323122752387553068924686906078638270317460213829407810382221217692562856522576656071877808088655933762327563916712515801521483380388778024768 | 2025-04-16T18:39:28 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.26765 | [
[
0.744995,
4.563402,
-1.992091
],
[
3.675097,
1.027354,
-0.672371
],
[
-3.13597,
6.672732,
2.889298
],
[
-0.033116,
0.648161,
-1.327185
],
[
1.744699,
0.398906,
1.425733
],
[
0.08648,
-0.577972,
5.814277
],
[
0.7400... | [] | null | null | null | null | null | null | 7.91882 | 2.9252 | null | CO_4730900785381401641323689 | 4730900785381401641323689305861433400597069498551741010732453039449773852933903083262719331682995916208651858646693538958537979923301549430957852527057913 | 8873245835418969589620319662647843505209221704596071881090902324230483747805643699356097110011700873984523187135340258461662533965645752636950557224107599 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.04416,
2.60719,
9.20073
],
[
0.87834,
7.55495,
0.34305
],
[
4.56359,
3.7027,
2.57048
],
[
5.32593,
5.45746,
0.18868
],
[
0.61934,
-0.41074,
8.61097
],
[
0.26493,
9.12603,
5.1877
],
[
8.99179,
4.93566,
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_3736"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1257651119112975807328610 | 12576511191129758073286108183049300593262133955664572075902039024740759639031263956909116191363300800768766811466797544187258722949542701406491625598158471 | 2025-04-16T16:00:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.866267 | [
[
-0.169145,
0.097719,
5.046075
],
[
1.294661,
-1.173583,
3.423923
],
[
1.126721,
-0.670333,
0.72278
],
[
1.251503,
-2.020421,
-0.145509
],
[
-1.117825,
-1.617091,
1.700173
],
[
1.672704,
1.232457,
-0.223612
],
[
4.1... | [] | null | null | null | null | null | null | 8.457743 | 2.999077 | null | CO_4929102905400456262117048 | 4929102905400456262117048464609324546611467644006944387394904637985543972806736894600591843424760203982021292271442604732748944155205855047040410587783497 | 10123083725471714685068089057212043108422003587847323572451131447276483606290414064829976272387561343336902553039900640482857911850297784214331783974615665 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.45695,
4.09606,
-0.38119
],
[
1.35835,
8.00341,
0.16339
],
[
4.20505,
4.52203,
2.708
],
[
5.19132,
6.23365,
0.47888
],
[
0.62674,
0.30584,
8.93466
],
[
-0.00697,
9.42087,
5.53368
],
[
8.9434,
5.67145,
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_8702"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1257512910888783538125433 | 12575129108887835381254336996069191459529393771425382715881039184339774980449131711223840101349738015337218414222349924091312006119576125082530506002094725 | 2025-04-16T16:00:44 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -460.511298 | [
[
-1.647433,
1.488129,
-1.215599
],
[
1.520691,
-0.71866,
0.185258
],
[
-0.572676,
0.50128,
3.50532
],
[
-2.062032,
0.873988,
-0.827595
],
[
-3.447106,
-0.150367,
0.515748
],
[
1.401573,
-1.287996,
-2.003853
],
[
0.6... | [] | null | null | null | null | null | null | 4.692386 | 2.457867 | null | CO_1207155026117936626027877 | 12071550261179366260278779558665224171710605713875961508609509403900278776352603415242892039401662266231118957962851164753062995078852050389013746385226352 | 8384094631962977281214158235066338964388028079830992689638240685466043530757983631818628611427203163214045713759212485030256037426976403178221047497387280 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.06765,
2.53173,
9.4311
],
[
0.50641,
7.48524,
1.19626
],
[
4.03108,
3.99788,
2.58838
],
[
5.06648,
5.32798,
0.20618
],
[
0.23984,
9.22778,
9.17066
],
[
0.09531,
9.09833,
6.35134
],
[
8.61377,
4.94114,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8278"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1257523081321267200773681 | 12575230813212672007736819070142444109734654415032738651848534846370875752401717914250326539679259388168325408610074774704171269259751576002872619584036745 | 2025-04-16T21:12:08 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.197736 | [
[
-0.393573,
-3.482601,
-3.176275
],
[
-3.026175,
-0.906677,
3.446519
],
[
0.513332,
-0.329082,
0.164622
],
[
-2.987797,
-2.414448,
-0.162201
],
[
-4.59179,
2.056613,
0.68399
],
[
2.791409,
-0.956005,
1.47116
],
[
0.... | [] | null | null | null | null | null | null | 8.7629 | 2.614415 | null | CO_1152317321667498231535045 | 11523173216674982315350458332028317535700607806092996967919874625979791945525439150549645940920150309260889750073679599056604404311869965695123357275813659 | 4583959912881668361533981898588783206426763474746091312268190171281147094573352892060490196239701778521816423745523925591370207386066663199094146056597146 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.43246,
3.31933,
9.37537
],
[
1.10511,
7.95118,
0.12552
],
[
4.49985,
4.13439,
2.40713
],
[
5.54365,
5.87922,
-0.00228
],
[
0.57451,
-0.38727,
8.371
],
[
-0.0282,
8.92097,
5.0073
],
[
9.01747,
5.46817,
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_88"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259261438547170977077587 | 12592614385471709770775872621068736856102368391558801905182984222770520912047781463897186848316069170981847401644396302659152093890583347116267187129484222 | 2025-04-16T18:34:55 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.122777 | [
[
-2.154564,
-2.469289,
0.518071
],
[
3.695035,
-1.405581,
-2.162484
],
[
0.633501,
2.06355,
-2.739629
],
[
-3.345016,
-2.747293,
2.146986
],
[
-2.659394,
1.763499,
2.803655
],
[
0.002204,
-2.795388,
0.149398
],
[
-0... | [] | null | null | null | null | null | null | 6.082154 | 2.879119 | null | CO_1281960998885594797771031 | 12819609988855947977710315623851148264518932193894953033541065734482598550852167129846477002000800370511925652659174845918302638364835626661915912415551775 | 9631519718170352263177255715554042661796425561061706159629504047753259049548910883711818432028225668952352082163885532083196991550587695573703305266618972 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.08961,
2.67319,
9.35729
],
[
1.08598,
7.23533,
0.84331
],
[
4.35779,
3.90704,
2.86306
],
[
5.29666,
5.50131,
0.19138
],
[
0.09716,
8.74031,
8.64384
],
[
0.46026,
8.62506,
5.88817
],
[
9.49938,
5.06678,
-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_7310"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259224463901748303877633 | 1259224463901748303877633032381861983793426716877748174471595462043661445711023631424522218204111247708259066339259496931638642015477902014814619175498820 | 2025-04-16T20:08:38 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.182931 | [
[
-0.415741,
-1.820673,
0.08863
],
[
3.223891,
3.51083,
0.076627
],
[
-2.153549,
-3.390007,
-3.655616
],
[
1.442461,
-0.243662,
-0.297907
],
[
-0.65665,
0.592767,
1.660401
],
[
0.914067,
0.562537,
-1.250866
],
[
1.42... | [] | null | null | null | null | null | null | 9.478011 | 2.439509 | null | CO_7380267363176199779814197 | 7380267363176199779814197851695961358786227694356982783587133730230666558189214651540820350137383885521183051418003277939944179228738186603994492880090011 | 3927264814543814163756961411040982834936585481845961340249704693229553393504374712928147132660777907621321241577846704362730096573585250011005180546144223 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.86029,
3.9,
-0.37893
],
[
0.53575,
7.81735,
0.5752
],
[
4.0404,
4.62713,
3.05441
],
[
4.62738,
6.02368,
0.10282
],
[
-0.27332,
-0.14508,
9.06974
],
[
9.37415,
8.80196,
5.41357
],
[
8.40017,
5.45908,
9.014... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8174"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259255798896575169423751 | 12592557988965751694237510838294993806075459499533137872260802911236722325977580018756685223954397080393360634514334493502785038379266008980512082659462173 | 2025-04-16T20:15:53 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.611808 | [
[
-2.519323,
2.614637,
2.365898
],
[
0.040196,
2.981744,
-2.324632
],
[
1.69796,
0.681895,
5.423059
],
[
3.866152,
-1.131451,
0.115096
],
[
-1.406698,
-3.096472,
-0.966473
],
[
-1.415087,
-0.888524,
0.105661
],
[
2.3... | [] | null | null | null | null | null | null | 5.833334 | 2.865439 | null | CO_1260381161560929526883606 | 12603811615609295268836066626414309017151104357231609786249391419553206513798504705827188083733556855375754413696746017722973293398451626696981992513364409 | 97188494026470922302616215220535093045000994477703692754812083416622726391723088540225656283651434814067762082999554414354997962273417011311695664007773 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.24503,
2.87182,
8.78042
],
[
1.50163,
7.63349,
0.07557
],
[
4.49002,
4.17116,
2.42175
],
[
5.41166,
5.72732,
-0.14173
],
[
0.56811,
-0.14579,
8.51508
],
[
0.53358,
8.98461,
5.14986
],
[
9.28678,
4.91937,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_144"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259704725194847405958620 | 12597047251948474059586205595769600268515721222202017401331815670623505460554904140826461212140622188280859390375669361902400695409650688649429533606949483 | 2025-04-16T17:34:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.697358 | [
[
2.611135,
1.075306,
-2.058137
],
[
-2.563,
-2.160612,
0.438067
],
[
-2.696861,
-0.390553,
2.490964
],
[
-1.66305,
0.41382,
3.52092
],
[
3.302198,
2.127586,
-2.064078
],
[
-2.267458,
0.505192,
0.109233
],
[
-3.74969... | [] | null | null | null | null | null | null | 7.013268 | 2.968435 | null | CO_1414268582766459499300993 | 1414268582766459499300993337391455367459349920121382769251053720987135319444719786091416180791439286107683645694353639354714065926224548908348140224552428 | 10614534392392317647500330997668543408957405625485415546969653779741609867076112312782578854160673148429293762116459231960739994795711695867594784971751383 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.58343,
3.55784,
-0.37764
],
[
1.14526,
7.88016,
0.24111
],
[
4.33895,
4.30042,
2.80912
],
[
5.1528,
5.57007,
-0.00028
],
[
-0.03713,
-0.2279,
8.88145
],
[
0.09203,
8.92555,
5.26647
],
[
8.83411,
5.23337,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2500"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259515214627973902070623 | 12595152146279739020706236378261001987396666045093232435310898261327690822773526981405260801333714663900143775123066304125426832599683411203849475196882999 | 2025-04-16T16:29:57 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.354632 | [
[
-1.534376,
-2.369216,
1.634517
],
[
4.892768,
-0.101621,
0.147912
],
[
-3.814122,
-2.086647,
-3.734289
],
[
1.205139,
4.067821,
-3.021642
],
[
1.436067,
1.649734,
-2.58292
],
[
-1.827093,
1.481759,
1.341995
],
[
1.... | [] | null | null | null | null | null | null | 7.694274 | 3.133539 | null | CO_9290444249939150732041315 | 9290444249939150732041315972881196863929174581654444695338403524057406041181738406213708414327084572949245770719026249907286706209873072244221098306845304 | 3925590600418248688799788270626579061998145937833667324679082792724082104928232561877733414880146127793505306082388856907688214996973554853904769119800882 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.19675,
2.92885,
-0.2365
],
[
0.76102,
7.10093,
0.71385
],
[
4.08954,
3.74387,
2.93613
],
[
4.84554,
5.07228,
0.42175
],
[
-0.23608,
9.02944,
9.001
],
[
0.07968,
8.53395,
6.09993
],
[
8.47794,
4.4988,
9.15... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_7815"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259580955241056814190823 | 12595809552410568141908236834141393456785719223155817779191195712983451503837307888943512577860226853877929271005559097974171069161586600506460614146542045 | 2025-04-16T21:57:13 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.020029 | [
[
2.864888,
-1.114,
-1.353432
],
[
-0.975275,
-2.459518,
-2.025041
],
[
-2.668008,
0.135002,
1.115842
],
[
0.482315,
0.668798,
-3.125979
],
[
0.63161,
1.52207,
4.640183
],
[
3.794493,
3.25908,
-3.373444
],
[
2.03728,... | [] | null | null | null | null | null | null | 6.610658 | 2.806437 | null | CO_1039672284631850022771536 | 1039672284631850022771536431465793130091638579757928002108931598262406645558801709212547195897905268395484996244966860318068541928787939493832053638258254 | 10472084077840810043685861306152324838339195383572780441853617395935488082028626129122342020420462629790921744088725206666952690008025512537298830273793054 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.49567,
3.33754,
-0.32648
],
[
1.39882,
7.62209,
0.13867
],
[
4.59588,
4.30693,
2.70852
],
[
5.48884,
5.70519,
0.284
],
[
0.30386,
-0.4133,
8.48222
],
[
-0.10039,
8.76026,
5.3639
],
[
9.03301,
4.91326,
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_4338"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259599629128845958095290 | 12595996291288459580952909737772251566628301128111233386611626883700289368959679186168359308622003265718252030069348659620488509920209798328329550076109611 | 2025-04-16T19:49:43 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -456.796377 | [
[
3.153868,
2.696929,
-1.263769
],
[
-0.685306,
-1.161691,
-1.199055
],
[
-3.230099,
-0.687119,
-2.219982
],
[
-0.680092,
-0.913896,
1.403934
],
[
2.581594,
1.118098,
3.744923
],
[
-0.323099,
3.520563,
1.524692
],
[
... | [] | null | null | null | null | null | null | 6.190185 | 3.251359 | null | CO_9388245225667970707295736 | 9388245225667970707295736035872716539308866382526523956104183558378387837755076940773724477240971384477786558742546811819705793167086863387714182886085645 | 7387341153083317500511171241986951875414478484543022761642950779010721471504047565921985590457023752930066195402521359279571713632370784582901563521233562 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.17329,
3.95376,
-0.05259
],
[
0.85718,
7.87394,
1.44403
],
[
4.13447,
4.3312,
3.07353
],
[
5.04586,
6.12889,
0.63468
],
[
0.27383,
-0.3409,
9.5748
],
[
0.28013,
8.79563,
6.21576
],
[
8.93862,
5.34015,
9.2... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_9086"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1259859599090864847828012 | 1259859599090864847828012080206538762122062116150861851629051123834085369411174944411036260918749281799774344872606570723025263109898318641512074487756770 | 2025-04-17T18:26:41 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.70404 | [
[
-0.088106,
-1.1377,
-3.584593
],
[
-1.044272,
-2.15055,
1.576128
],
[
-0.818033,
-0.470111,
-0.787705
],
[
-2.572794,
-4.867624,
-3.451936
],
[
-1.651244,
-3.523005,
0.470459
],
[
1.630754,
-1.554373,
-2.103563
],
[
... | [] | null | null | null | null | null | null | 6.498376 | 2.883617 | null | CO_1312508325103948103159619 | 13125083251039481031596192306634651636703522885874778637745512191119860994811803804537866075016056562366022964669025308810972154948091166466783537955457304 | 1431407932284892036766840085967502637429653141792520478815196722386139941439358721514264952308426634996268160976291823356048870804922788557815900591837578 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.59493,
2.91682,
8.90994
],
[
1.63899,
7.50648,
-0.00363
],
[
4.63073,
3.99569,
2.36377
],
[
5.87398,
5.68055,
-0.07502
],
[
0.75955,
9.25488,
7.87101
],
[
-0.03404,
8.68026,
5.21355
],
[
9.37278,
5.20858,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_3211"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1260042326904051814229372 | 12600423269040518142293720505554029292231235658689909460421781896901227982102343561560054823807807178894565964288104706312313641282212085499490673942663374 | 2025-04-16T18:16:02 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.849492 | [
[
-1.527065,
1.578136,
5.533763
],
[
0.896043,
2.261052,
-0.482485
],
[
-0.791493,
-1.731202,
-2.453482
],
[
-1.642296,
2.131224,
-0.100803
],
[
1.499884,
-4.246739,
-0.656203
],
[
0.597357,
3.132717,
0.932036
],
[
-... | [] | null | null | null | null | null | null | 5.953568 | 2.680444 | null | CO_5078773952809618572574034 | 5078773952809618572574034365670404128089733612343774919698392617674552300300108058928022428805215347035077708913428242627872658870165854797018345509920111 | 5904798152570580244780913409803582278694144541168537856465682678260747921157673203972084663369762575753756479496202148185698847238067382868270304731161879 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.96734,
3.09009,
9.01217
],
[
1.20624,
7.99379,
0.4086
],
[
4.34063,
4.3911,
2.70033
],
[
5.35294,
5.67667,
0.13887
],
[
0.39368,
0.03884,
8.69551
],
[
0.07634,
9.10074,
5.27937
],
[
9.00008,
5.46415,
8.71... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2043"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7125880350803157947586221 | 712588035080315794758622161032078001516471258602306438589038892500694310884915512756901734175863245856296497072190753007386955482645079151935923662841627 | 2025-04-16T18:44:42 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.091542 | [
[
0.719748,
-4.318021,
-0.769275
],
[
2.918143,
-3.215075,
-0.053811
],
[
2.65205,
-1.394662,
-0.526148
],
[
0.050505,
-0.516337,
4.600921
],
[
1.972787,
-0.068004,
-2.473264
],
[
-1.763627,
2.199326,
3.610418
],
[
-... | [] | null | null | null | null | null | null | 7.67433 | 3.0429 | null | CO_1232157001798721614734849 | 12321570017987216147348497579879461908325886771713251761460617404524655596938185670517823793777281182703037165178927088500994311244441337632884083098057096 | 10488056388763550823287551908159211222549696017057029184930694409754110996629722870589305355212038744416445959816090262956457651958198584153565460203826130 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.11973,
3.30437,
9.34407
],
[
0.70129,
8.15207,
0.71879
],
[
4.14753,
4.28978,
2.62385
],
[
5.29423,
5.88451,
0.15532
],
[
0.23391,
-0.05971,
8.98847
],
[
-0.02331,
9.15308,
5.50006
],
[
8.97949,
5.33757,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_5112"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7125495052486117230903591 | 7125495052486117230903591941774903725385734104741407008709204981915464916785013404345802156261596229888287976678881018087428978477171301785577683867401225 | 2025-04-16T18:15:45 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.841429 | [
[
0.449109,
1.984977,
-4.460187
],
[
-0.837578,
-2.50276,
-0.027158
],
[
-0.8629,
2.889012,
6.374703
],
[
-2.384268,
-0.010648,
-6.229307
],
[
-2.133195,
1.770132,
2.105428
],
[
1.239976,
0.648622,
-2.713492
],
[
-1.... | [] | null | null | null | null | null | null | 7.051796 | 2.953459 | null | CO_6968304808936585768795290 | 6968304808936585768795290117263938639012967558473253776486644085091175315739884325652914833613661547108420080789763139535362145780883648175872272866121178 | 11965202731268745191811308113605966124610185182375688490852395717023653783483420815125832777410682547491070256337845353824947156071796512619953909208975217 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.12194,
3.55172,
-0.39391
],
[
0.35706,
7.58812,
0.82927
],
[
3.78348,
4.26819,
2.65075
],
[
4.88218,
5.54919,
0.24934
],
[
-0.21057,
9.21218,
8.78361
],
[
0.228,
8.70514,
5.9919
],
[
8.63697,
5.13456,
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_6648"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7122153297938808073291146 | 7122153297938808073291146043992189550684053228947221043137216506446024892460658380345588371489202304619799411542552351888541193014850801600288831402628837 | 2025-04-16T15:23:14 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -455.516481 | [
[
-2.410703,
1.566548,
-0.795758
],
[
-2.236903,
-2.793173,
0.929908
],
[
1.025835,
0.47913,
3.806063
],
[
2.72445,
-1.773123,
1.791345
],
[
1.240389,
0.469371,
-2.697424
],
[
-1.974725,
-3.571788,
-1.385578
],
[
3.9... | [] | null | null | null | null | null | null | 7.862666 | 3.00241 | null | CO_2839705387617050413852861 | 2839705387617050413852861545182480850344074014238607723309939581230425985344634771580222673928890170744747516776404436404459544346095380153145053863147168 | 9391961376673968301217094684329757576846170092694273687954834543280185350455693257181425963301677351830693443469359494374804888466767939229855081378369862 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.82362,
3.31886,
-0.06272
],
[
0.00937,
7.6352,
1.68272
],
[
3.52465,
4.04564,
2.99927
],
[
4.45058,
5.50454,
0.46273
],
[
0.07068,
0.17776,
0.19328
],
[
-0.06029,
9.03277,
6.81928
],
[
8.45419,
5.77039,
-... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_1044"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7109385321662650060784165 | 7109385321662650060784165915993072587444185641751130879620504599452262607834587568832578211737721726906600210202931943692538424177095596620276786022868008 | 2025-04-16T16:09:56 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -454.854847 | [
[
1.581768,
1.140142,
-1.847446
],
[
2.207082,
-1.061637,
2.080871
],
[
1.585378,
-0.346666,
0.481645
],
[
1.180191,
-1.751514,
1.554137
],
[
4.393941,
1.906945,
0.457482
],
[
1.846296,
0.475497,
-2.469421
],
[
0.171... | [] | null | null | null | null | null | null | 6.079943 | 2.992329 | null | CO_6041830909537875561186750 | 6041830909537875561186750362003480016359562734950393087925054556052313852965113296328271246394574398771724412007829806471310510739625997899534783152274205 | 12442984796340289754404802354016096061148799558809133576524481473141084842115889443987727124231288405007440068406679908844375441999634374051011815953565854 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.74408,
2.98387,
-0.14433
],
[
0.22945,
7.49302,
1.22127
],
[
3.70464,
3.99706,
2.98275
],
[
4.52491,
5.30498,
0.41854
],
[
9.20327,
9.10931,
8.72898
],
[
-0.20555,
8.79358,
6.40837
],
[
8.63743,
5.29642,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_4126"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7112583513817968574324884 | 7112583513817968574324884091584635031061674373827496824516851216605995193172995126549701746941647557450912252135498013873637553195371196108958487284741093 | 2025-04-16T22:04:30 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.409724 | [
[
-4.313934,
-1.385663,
-3.843004
],
[
2.017843,
1.113845,
-3.431621
],
[
1.637728,
0.266329,
0.198053
],
[
-1.567625,
2.154328,
-1.224289
],
[
-4.505038,
-0.698092,
-1.561928
],
[
-1.130589,
-0.381609,
2.519035
],
[
... | [] | null | null | null | null | null | null | 6.483407 | 2.736387 | null | CO_9006183036096059281925573 | 9006183036096059281925573770967458232304307298598817525167966844418669028969840883874061928122496562769924945904808699678007024442252261004930372446503198 | 3576142470710225974475279170547289604073394209297961473926786391702316838941755401989096094976472911182521287394177966611845688990721539815362105515966930 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.55184,
3.60741,
-0.42277
],
[
0.74039,
7.72613,
0.79076
],
[
4.30697,
4.12111,
2.62399
],
[
5.35225,
5.80067,
0.18414
],
[
0.46832,
-0.17476,
9.2671
],
[
-0.10415,
8.89808,
5.75098
],
[
8.99017,
5.17061,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_2123"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7112538037841380213382678 | 7112538037841380213382678651340767225565718070708061222938274566381892044390561339240056033300700286057211243939466662408049118847521394763925032257722684 | 2025-04-16T20:26:29 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -458.669632 | [
[
-1.494774,
-1.37094,
-2.071126
],
[
-1.179913,
-0.247855,
1.33827
],
[
-0.310799,
-0.202229,
3.466239
],
[
-1.527208,
0.386923,
-3.447614
],
[
2.064022,
-1.712985,
1.7883
],
[
-0.442168,
1.812678,
1.145083
],
[
-0.... | [] | null | null | null | null | null | null | 5.970053 | 2.586426 | null | CO_7423344810137034401124611 | 7423344810137034401124611787668570123663969323922210694880575938597493615049173916515802716563835876129244112080452257228371661216043638137829171522626859 | 2607060977351733149143150875591237813821437251091903136090943657135935544236670787822268317744963545429225168250023956772844777766123411646767301339056260 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
6.83607,
2.65317,
9.24991
],
[
0.35241,
7.41247,
0.87812
],
[
4.03747,
4.32844,
2.66517
],
[
5.11099,
5.49838,
0.07055
],
[
9.45907,
-0.53186,
9.29552
],
[
-0.03894,
8.78257,
6.25298
],
[
8.54334,
4.89653,
... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_545"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_7117246991630301961926524 | 7117246991630301961926524215529901782911869177911369481031570237716949217132674170263329988582971484118499111531769054009793148048703839574929887653157309 | 2025-04-16T20:33:59 | DS_w2ngtxl0ep5d_0 | 1 | VASP | DFT-PBE | -457.059535 | [
[
0.172595,
-0.363322,
-0.654587
],
[
-0.571926,
5.735466,
0.911452
],
[
4.160419,
2.13302,
1.273488
],
[
-5.706367,
-1.218159,
-2.545737
],
[
0.593407,
0.935884,
2.78345
],
[
-3.270123,
0.05933,
0.063985
],
[
3.1898... | [] | null | null | null | null | null | null | 6.366107 | 2.806088 | null | CO_9321052173493480348500207 | 9321052173493480348500207937640195834657863124434612253988787578959997281940986412353731021157984186047648930707840290548612158488168710519771820607449410 | 9748081522710693442860641334208430318046219477729734818164414193046224884219540808564227619357177588972380579152001851809269420165062044620022594997027008 | [
[
10.006493229,
-0.072939928,
-0.3688592
],
[
-0.069446784,
9.775063488,
-0.532788756
],
[
-0.384840785,
-0.549448925,
9.915043234
]
] | [
[
7.3629,
2.9749,
-0.0127
],
[
1.0785,
6.87042,
1.04855
],
[
3.85959,
3.87697,
2.89915
],
[
5.1053,
5.16226,
0.51436
],
[
-0.01484,
8.70389,
9.11395
],
[
0.40461,
8.3881,
6.22306
],
[
9.11946,
5.12202,
-0.402... | [
true,
true,
true
] | O40Si20 | O2Si | A2B | [
"O",
"Si"
] | [
0.6666666666666666,
0.3333333333333333
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 60 | 2 | 0 | [
0,
0,
0
] | [
"SIMPLE_NN_SiO2_8394"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |