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_1001287509428830657676566 | 10012875094288306576765665413185761153209176423781204889746714185180545502057441851793223365319939945158390991087997946887944565240355888279134831372544197 | 2025-04-16T15:44:22 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -357.590258 | [
[
1.20868924,
-0.01250029,
-0.67134788
],
[
-2.76610526,
1.24114512,
3.6262087
],
[
4.11381432,
1.25907805,
-0.82443597
],
[
0.8927464,
-0.88579383,
-2.58896781
],
[
0.45070013,
2.7053872,
1.7912579
],
[
4.46826686,
-2.65778405,... | [
[
-24.98746251,
-13.42210773,
-14.69356048
],
[
-13.42210773,
-10.16696878,
4.2618393
],
[
-14.69356048,
4.2618393,
-20.82537228
]
] | true | null | null | null | null | null | 15.375094 | 5.746869 | null | CO_3524486560680045500606690 | 3524486560680045500606690564047302752473514586020691174079179641361905683590275171227746508990483721707321002506742811344639520437979431942449313716655936 | 7794942350014658559164429063334502414976720503181834139152469035424541125475282316306363068183503088745205478444946715496599999956817207957780832342413626 | [
[
9.483921,
0,
0
],
[
0,
9.483921,
0
],
[
0,
0,
9.483921
]
] | [
[
8.84517892,
0.88216588,
8.43282752
],
[
0.89249387,
0.51416129,
1.12564658
],
[
0.70883774,
0.60448616,
4.86076558
],
[
0.47278295,
8.58732059,
5.80874987
],
[
8.94093807,
2.90715372,
1.27305517
],
[
9.18484555,
1.11544188,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1001",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1196"
] | null | data/MD/9343/MD_8294498544929325868369343.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.82201883, 7.82201891, 2.46393605]}, "hash": "8294498544929325868369343071991251968078047161048167835873160772848870174009461003565746465786111399830567138934313807830293299976972181713917017846967670", "id": "MD_8294498544929325868369343"} |
PO_1001301336507154362237161 | 10013013365071543622371610501872890010331226305689938260720431884713781852272309386403948821790720993217556255897618431435980826917707062032506398281422984 | 2025-04-16T21:52:07 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -400.570815 | [
[
-1.1096038,
1.31251372,
0.85123974
],
[
1.1274347,
-7.98342091,
-3.00693327
],
[
2.23320331,
0.58264437,
-3.13055507
],
[
0.18004325,
2.56813071,
-0.43486328
],
[
2.36760909,
-2.50581957,
-1.97962656
],
[
2.56810305,
2.7577050... | [
[
-13.23024063,
-0.26435429,
-11.22543112
],
[
-0.26435429,
-0.18013672,
13.84719138
],
[
-11.22543112,
13.84719138,
-22.70659089
]
] | true | null | null | null | null | null | 9.681633 | 4.393634 | null | CO_1323326677550475075264096 | 13233266775504750752640963003399560186382769587471543578725645651697151259260860548909007652098324811067779825582827822597803995587590316718020048812595845 | 6375259018764337829874909135170714719699078844201561539011435897028073702395851340734657953765828938884487746221179751128020590053902296180161271363200652 | [
[
8.616714,
0,
0
],
[
0,
8.616714,
0
],
[
0,
0,
8.616714
]
] | [
[
2.58778878,
0.67709277,
0.11978956
],
[
7.7103477,
1.05502185,
5.1459016
],
[
1.9602852,
3.21157856,
0.96554589
],
[
5.44486711,
3.69136581,
3.36403408
],
[
4.10851817,
1.14828916,
6.17434088
],
[
0.53161679,
4.25206401,
2... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1474",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1759"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1001340346417690608134001 | 10013403464176906081340011526772419371510577153975299342444957201802166408706020397773338355514711366702326011388381236924845338521846342758390414617398745 | 2025-04-16T17:10:53 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -1,050.252563 | [
[
0.02482947,
0.01448757,
0.00367162
],
[
0.01716654,
0.00183128,
0.00459411
],
[
-0.00511632,
0.00269026,
0.00828615
],
[
0.01152614,
-0.02111445,
-0.02766842
],
[
0.02355134,
-0.00699774,
0.02599817
],
[
0.00776335,
0.00968953... | [
[
0.24360354,
-0.14186612,
-1.28545741
],
[
-0.14186612,
-3.02563796,
1.12366716
],
[
-1.28545741,
1.12366716,
-117.86355703
]
] | true | null | null | null | null | null | 0.180937 | 0.038425 | null | CO_1422347089502343764261191 | 142234708950234376426119121894467664083681548247345076137737867639753489756217825054163010999364856240399266384800824927976099503620796207440793730732984 | 10025459233070936274977875483615424141976425857151187010044957102254688557829660563773836671542635657558008051536949288679523939846378857703663317792748401 | [
[
20,
0,
0
],
[
0,
20,
0
],
[
0,
0,
12.29756073
]
] | [
[
15.6159908,
9.8824376,
0.26614639
],
[
15.515505,
11.2194172,
0.91554319
],
[
14.8096044,
12.4663252,
0.75819049
],
[
13.2873302,
13.877761,
-0.66942067
],
[
12.823419,
14.4908492,
0.55393169
],
[
11.5358556,
15.0869846,
0... | [
true,
true,
true
] | C144 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 144 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_141"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4914557307815186290973827 | 4914557307815186290973827800856976162802521496477271288663461505887975531922981085526672808264821051084692201025730675547630413307516720443203062788329931 | 2025-04-16T20:15:15 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -116.104189 | [
[
-0.1907892,
0.61509021,
0.38182852
],
[
0.1907892,
0.61509021,
-0.38182852
],
[
0.1907892,
-0.61509021,
-0.38182852
],
[
-0.1907892,
-0.61509021,
0.38182852
],
[
-0.1907892,
0.61509021,
0.38182852
],
[
0.1907892,
0.61509021,
... | [] | null | null | null | null | null | null | 0.748685 | 0.740687 | null | CO_3226240763117840982570513 | 3226240763117840982570513923234643766391986341925451305619208525124314893377604438729721657622210480569036118055013975316972402490258536942743410642861979 | 2350843508238276662170484319632318455676009040993482007635381023226772966672617438791470163677279545551586003328340540887757001080341519641222860255608566 | [
[
5.3556,
0,
0
],
[
0,
8.238,
0
],
[
-0.4396155,
0,
4.58487219
]
] | [
[
4.7812737,
7.7087085,
4.13821394
],
[
-0.08509695,
7.7087085,
2.73909434
],
[
0.1347108,
0.5292915,
0.44665825
],
[
5.00108145,
0.5292915,
1.84577785
],
[
2.1034737,
3.5897085,
4.13821394
],
[
2.59270305,
3.5897085,
2.7390... | [
true,
true,
true
] | C16 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_188"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4916587793438986356315864 | 4916587793438986356315864225280536401744922316309868450146011293565542985448945841376044233510448820415256383070805170771784538123977654984178060391751823 | 2025-04-16T21:51:46 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -42.970408 | [
[
-0.2243858,
-0.11944949,
-0.00227644
],
[
0.21377538,
-0.1342973,
-0.00094177
],
[
-0.21377538,
0.1342973,
-0.0009418
],
[
0.01118634,
0.25285012,
0.00321821
],
[
-0.01118634,
-0.25285012,
0.00321825
],
[
0.2243858,
0.11944949... | [
[
5.73541338,
-0.00050637,
5e-8
],
[
-0.00050637,
5.73531274,
-0.00000124
],
[
5e-8,
-0.00000124,
8.10257777
]
] | true | null | null | null | null | null | 0.254209 | 0.253263 | null | CO_9265936250872075268269553 | 9265936250872075268269553283641164238413959290395179303423518945668404415341126689009132865844298028636933297340286128981503200832412026697221642835579938 | 5358773376344263125170206316538522415024844584728141441157265663349136549598966230423431438702533872479221410170294247510839843871038388509635668794325886 | [
[
3.35729158,
-2.11355987,
2e-7
],
[
0.15179401,
3.96430141,
-3.5e-7
],
[
1e-8,
-2.2e-7,
2.41150046
]
] | [
[
2.02112107,
1.06600047,
1.80880086
],
[
2.7419056,
-0.9466986,
0.20106172
],
[
1.96281446,
-0.45620502,
1.406812
],
[
0.76718,
2.79744003,
1.00468858
],
[
0.73204345,
1.87751635,
2.21043867
],
[
2.83539307,
1.49539619,
0.6... | [
true,
true,
true
] | C6 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6
] | 6 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_RSS",
"G_A_P_-_2_0_Training_Dataset_Crystalline_RSS__Crystalline_RSS_114"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/0341/MD_6744448422687132249290341.json | null | {"config_type": "Crystalline_RSS", "hash": "674444842268713224929034138536385179902909452807138679071704416756619362363021598006307336637500099106531880986406522254355971307801152130263595466666182", "id": "MD_6744448422687132249290341"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4916074623563953742117999 | 4916074623563953742117999578884957893767937064437719032854736605936300379502353075082725144479002540890727846209661019000334478405643960864567817777599469 | 2025-04-16T21:13:01 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -310.045104 | [
[
-0.2411997,
0.00702231,
-0.32381571
],
[
-0.32356892,
0.18999555,
0.3652116
],
[
-0.02811322,
-0.28569025,
0.56316368
],
[
-0.74731403,
0.90427886,
-0.22920649
],
[
0.75488052,
0.61460343,
0.79268842
],
[
0.58435864,
0.3745074... | [
[
-39.80964115,
-27.86385091,
-9.92830617
],
[
-27.86385091,
-17.49850399,
-2.51221865
],
[
-9.92830617,
-2.51221865,
-22.64589675
]
] | true | null | null | null | null | null | 4.125546 | 1.435927 | null | CO_2480869069577610291622478 | 2480869069577610291622478982357186552393211150332064541391254640654015535347887375864011988530360534913425141687681402637147856444624041628848491736733349 | 12493192634231462468010793339628215585686514819989589604948497960564716039875017488808462717848985015851974463576566419786895394827813449607352651859930911 | [
[
12.321915,
0,
0
],
[
6.1609575,
10.67109141,
0
],
[
0,
0,
15.5256129
]
] | [
[
0.83799003,
0.57721001,
13.53941006
],
[
5.41618997,
0.42110997,
13.63182006
],
[
7.57928003,
1.56734003,
1.17795992
],
[
10.81739002,
1.19033005,
0.62465999
],
[
2.55213001,
3.14730001,
11.65106998
],
[
4.78023,
2.85025001,
... | [
true,
true,
true
] | C48 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_97"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4919515589231956868911097 | 4919515589231956868911097067277094421884545947778200449059991060197358142652525272029896775319439885181766195253924547369031979615376946133112803820167818 | 2025-04-16T16:06:34 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -815.737353 | [
[
1.68460715,
-5.17523248,
-0.48233951
],
[
-0.54982602,
2.69625766,
1.06788808
],
[
-3.83211344,
3.71274451,
6.82573795
],
[
-1.82868352,
1.35591366,
-0.7123325
],
[
0.91027687,
0.03519959,
-0.55148924
],
[
4.87064114,
-0.09796... | [] | null | null | null | null | null | null | 9.664878 | 4.549918 | null | CO_1137489818619330452465244 | 11374898186193304524652446481230497372415699913585567601322528948146147950145651766517564793255436222180797126424506780606101370846202836706713803289158869 | 7354110285228926687222753624850320458682657580699569711404536927519268987817587538973157369155147306007194668691761408825559223533609217535360140357238143 | [
[
9.454683,
0,
0
],
[
0,
9.454683,
0
],
[
0,
0,
9.454683
]
] | [
[
8.19221809,
6.60979725,
6.18809002
],
[
6.24027042,
2.15412661,
1.61033106
],
[
4.07294507,
8.78202012,
4.85598192
],
[
7.69865527,
2.01792245,
1.54175625
],
[
1.67241997,
3.46580315,
4.90423862
],
[
4.88716346,
6.86124454,
... | [
true,
true,
true
] | C125 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 125 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Testing_Set_412",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2557"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4919021512184654663138532 | 4919021512184654663138532766720584903442178790186691959452512031538338563885701159146843651109969124671003431170638136686890732176636664479217163888483091 | 2025-04-16T17:50:49 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -184.56225 | [
[
1.1409129,
0.11811957,
-3.53859144
],
[
-0.18453963,
0.50340912,
0.12784979
],
[
0.21604535,
0.5931367,
0.91185465
],
[
-1.30166397,
-0.43272125,
0.23011911
],
[
-2.38611125,
2.21128336,
-0.99025167
],
[
-1.81394286,
0.1151409... | [] | null | null | null | null | null | null | 5.778598 | 2.486208 | null | CO_8530286014982072408959390 | 853028601498207240895939035408602538023510619843075617213738464299921575897243093396752058538893553431320590492224386212080982822193133890238743391897316 | 2570565798054272978161824161230697981904889726316730939024088774092036887900119486523175146609092400718195857257914544474528205898487930089058298379538991 | [
[
5.467821,
0,
0
],
[
0,
5.467821,
0
],
[
0,
0,
5.467821
]
] | [
[
2.25954422,
2.53710722,
4.21370517
],
[
4.9274964,
3.18730222,
0.68187555
],
[
1.59114685,
1.79624481,
1.2497033
],
[
1.51198373,
1.84185738,
5.18820757
],
[
1.0799712,
0.48719379,
4.97327299
],
[
3.45012944,
5.16658234,
0... | [
true,
true,
true
] | C27 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 27 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1858",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2218"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4919119815753668728139240 | 4919119815753668728139240773855464333862727989433826719913316748116021662068185461553743676054129912770977107722170884713622363912324608065503292904216524 | 2025-04-16T18:30:57 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -211.073254 | [
[
-0.69624174,
3.81859188,
1.95563928
],
[
1.31474537,
0.84506983,
-0.20642468
],
[
-3.43074681,
2.89482962,
3.60342946
],
[
-2.31666157,
1.7866703,
-3.81010147
],
[
-2.23978933,
0.2063532,
-5.37135271
],
[
0.53887414,
-3.549058... | [] | null | null | null | null | null | null | 13.906757 | 5.345708 | null | CO_8208631618183231277114943 | 8208631618183231277114943446477521036820606779766782058707131720486920384449819108031561900633618410204266617650553457061991128339015315177189397809652190 | 6390790230562798091019014908116114506856121876522317077883832518333307550853928699281351478756355068388208209295601626906799745123476097076305064937889189 | [
[
5.522576,
0,
0
],
[
0,
5.522576,
0
],
[
0,
0,
7.363435
]
] | [
[
2.25553601,
4.65023542,
3.36466272
],
[
5.28635333,
2.14379773,
0.62505254
],
[
5.4743363,
5.17805562,
1.17050635
],
[
2.6930621,
4.26040782,
5.02318072
],
[
0.25143184,
1.91681986,
2.17353874
],
[
3.3661647,
0.5448463,
0.... | [
true,
true,
true
] | C36 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Testing_Set_350",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2164"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4919380574859175114888666 | 4919380574859175114888666028222123721015133551433088640768410198249529810811420396764855211552222117696820120494381516942945910436721634067528998694537486 | 2025-04-16T17:07:03 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -458.94738 | [
[
0.89051228,
-1.33143958,
1.90930971
],
[
0.00751216,
-0.10770298,
0.84285674
],
[
0.33843623,
0.52460501,
-1.16195369
],
[
1.19838298,
1.22877366,
0.53956732
],
[
-0.34898416,
0.72326319,
0.09528048
],
[
1.15696589,
0.3933826,... | [] | null | null | null | null | null | null | 3.212377 | 1.444691 | null | CO_1150544054332954635837485 | 11505440543329546358374850567150958162458457749747311585378129854279378919007580086555485390454736346474858595561889706522245710243583067578186116524310978 | 7353053910477720371206953299871257129184275427452355643925253430296864943627276415876736941871224037234095250560288419395127175538234557303931765356335748 | [
[
7.527393,
0,
0
],
[
0,
7.527393,
0
],
[
0,
0,
7.527393
]
] | [
[
2.33492203,
0.33785198,
0.27009039
],
[
7.27069384,
1.13985054,
7.42860349
],
[
4.14161679,
6.39929272,
5.07370376
],
[
0.90472489,
2.89861839,
2.58072153
],
[
1.19554572,
5.72608033,
4.2303497
],
[
1.11984273,
1.3160367,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_2267",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2704"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4919145820473987407161268 | 4919145820473987407161268350140230816821544411597123442644466061271736638782322681755485101075040286081444443113854465238577997159370369835411085628254929 | 2025-04-16T21:21:56 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -345.778648 | [
[
-0.17125321,
1.89285199,
2.17517708
],
[
-3.81731393,
0.91239368,
-2.4941782
],
[
1.99240904,
-1.54787063,
-1.5068233
],
[
-2.05754008,
-6.75339167,
1.20144803
],
[
11.81297082,
7.22026592,
6.19317037
],
[
-2.66507958,
9.44388... | [] | null | null | null | null | null | null | 15.166868 | 5.141421 | null | CO_6553810725975786534420496 | 6553810725975786534420496592168612196283301400595515442637976008942319303718065620114539906693606672418483881676585543784417862051903760665177755182840563 | 5868115700408541084047478021845537104701714930555542453465942247240124399273061984366105783309836261276671624990393488764489176952478480848099926368947630 | [
[
8.616714,
0,
0
],
[
0,
8.616714,
0
],
[
0,
0,
8.616714
]
] | [
[
7.21143996,
8.20809219,
0.60130015
],
[
6.5266697,
6.16104529,
3.32891235
],
[
7.51716959,
1.19114008,
1.55515316
],
[
8.23322714,
0.82499867,
7.32655926
],
[
0.11657552,
1.79986784,
7.79891891
],
[
8.36159895,
2.95549844,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_2372",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2829"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4920805607626711122363646 | 4920805607626711122363646485913028577583627520485716457583977096925654462173425277037829919282037878440890629509926926424079648683360736584886202309516971 | 2025-04-17T17:56:16 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -221.386132 | [
[
1.30848001,
-1.06581653,
0.48368334
],
[
-0.16124313,
3.86570815,
-1.43303517
],
[
0.55708324,
-4.03755542,
0.84552403
],
[
0.6004275,
1.32848181,
1.97769254
],
[
-0.30680322,
0.34845771,
1.02064064
],
[
1.20835158,
-1.4176965... | [
[
-7.67595612,
-3.49627449,
-2.38801174
],
[
-3.49627449,
-57.10244467,
-1.10195297
],
[
-2.38801174,
-1.10195297,
20.71137546
]
] | true | null | null | null | null | null | 7.550446 | 3.46828 | null | CO_3631751147176848532593712 | 3631751147176848532593712883482312776979265510981524737113673708157409621575215469029249644574055534373298919104165744008163816790148603909536078526848118 | 7418628974649317490654732725249855566333718883691912310342938021061665708722100862927342986548779736475004052963323596424001576232220070975637674614532934 | [
[
5.04,
0,
0
],
[
0,
5.03979243,
0
],
[
0,
0,
8.24
]
] | [
[
5.036,
1.35899999,
2.23100002
],
[
0.00600002,
2.90999999,
5.87200001
],
[
2.53899999,
1.50899998,
3.82199999
],
[
0.01199999,
2.94800002,
4.29699998
],
[
0.022,
2.90200002,
1.70799997
],
[
2.49600002,
1.33799998,
2.315999... | [
true,
true,
true
] | C31 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 31 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_46"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4920505129050371510844933 | 4920505129050371510844933698878587808166240738081107150995284302424983493849530890680557806057528399132847612106208238649836363249693772179822717347218090 | 2025-04-16T20:29:09 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -443.237567 | [
[
0.49094601,
-2.30264433,
-0.83420343
],
[
0.67028792,
-0.38755955,
-0.95537888
],
[
0.11367542,
0.97664764,
0.50346444
],
[
1.63994639,
0.67910564,
0.25389016
],
[
1.60798895,
-0.57756192,
-0.11274797
],
[
-0.85411537,
-0.7464... | [
[
-10.70092534,
13.65007283,
16.49793395
],
[
13.65007283,
-29.21062218,
13.41397051
],
[
16.49793395,
13.41397051,
6.3532195
]
] | true | null | null | null | null | null | 3.676578 | 1.909978 | null | CO_8760535513400445615674170 | 876053551340044561567417079057630445962921485928370594804064849784520712645479667643341692671326949476492115861342368665733760378688761450137186020463262 | 6825286102141816194080060121094006727052829587944993064004930486724696487568748381806206446863595385149677072126168484045022034479426755252649962572940618 | [
[
7.946333,
0,
0
],
[
0,
7.946333,
0
],
[
0,
0,
7.946333
]
] | [
[
0.32538644,
3.98050097,
5.04988668
],
[
4.35854776,
0.39130922,
7.58429807
],
[
2.39392817,
2.60799444,
7.77138653
],
[
0.21257235,
2.47456756,
7.1561417
],
[
6.08198819,
3.72825257,
6.3708215
],
[
3.34391228,
4.26412943,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1168",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1395"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4918839387405723560805507 | 4918839387405723560805507111316149025567609546044980941843956510812233632365040033860038741660758153303399742599198633890055007938129835607882730917028600 | 2025-04-16T17:04:26 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -355.927642 | [
[
-6.10845304,
4.38987746,
-0.10780061
],
[
4.1829149,
-1.28781044,
1.96457039
],
[
-0.66192175,
3.39723305,
1.71125051
],
[
4.3094234,
-0.94574345,
-1.0701425
],
[
2.45059692,
-1.74036472,
1.79082653
],
[
2.17318239,
-3.9093759... | [
[
52.17161202,
16.76502714,
-10.33564923
],
[
16.76502714,
84.49124492,
13.6891354
],
[
-10.33564923,
13.6891354,
62.80431459
]
] | true | null | null | null | null | null | 15.745574 | 6.203454 | null | CO_6640858490030083540042665 | 6640858490030083540042665022544577663384971374093906648057692132641031396274384716839928818320341880013398632011281655944963320779290669483335909206360026 | 2107630262620411237193245182932262705679894666456612746326163401438829895344539054820620450211833495342499208245936346991581199308503596432660306426926637 | [
[
7.999049,
0,
0
],
[
0,
7.999049,
0
],
[
0,
0,
7.999049
]
] | [
[
1.26328181,
7.85410623,
0.53221673
],
[
5.68399623,
6.13651843,
3.89258521
],
[
6.90201942,
7.51640238,
3.46769173
],
[
1.01147975,
7.78017902,
6.08562049
],
[
5.87263781,
3.06315582,
0.73201697
],
[
0.76342924,
3.11350984,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_812",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_970"
] | null | data/MD/9172/MD_2203046100445076926779172.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [17, 17, 6], "kpoints-density": [6.21861461, 6.21861487, 5.94756211]}, "hash": "2203046100445076926779172686929554334284917602624999116599594002206394976477734006364780629646999548128184999767460922777544061730666635898237771051072282", "id": "MD_2203046100445076926779172"} |
PO_4923897625071131398991294 | 4923897625071131398991294453797003827049911481847056975619243378722875555431993299571717155021977045564039810569029731963971866136246068909479025974927917 | 2025-04-16T21:44:51 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -92.624558 | [
[
1.80628791,
0.14950252,
-0.20065849
],
[
0.70922154,
-3.42149608,
3.38262412
],
[
-0.00072654,
0.79933152,
-1.09280687
],
[
-2.83383018,
1.35142449,
1.15252584
],
[
0.06604729,
2.40971048,
-2.47489102
],
[
-1.01237829,
3.10281... | [] | null | null | null | null | null | null | 4.863309 | 2.673028 | null | CO_4915966883543983763317040 | 4915966883543983763317040925010731531911025920152986089779452574601035259073249751381923354340302444066733565585262287337149755752577551669819486328551074 | 4252046990709507000075075256826755753082429880382670394840726248146611379060193252681247960243435120734281495761789932487523234549852415201995882575205135 | [
[
5.785,
0,
0
],
[
0,
6.397,
0
],
[
0,
0,
2.474
]
] | [
[
5.74500002,
0.473,
1.32099999
],
[
5.74600002,
6.01800001,
0.03900001
],
[
2.90200001,
3.641,
1.398
],
[
2.97799999,
2.74900002,
0.13799999
],
[
1.11199999,
4.93599998,
0.175
],
[
4.55899999,
1.31400003,
1.409
],
[
... | [
true,
true,
true
] | C12 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_535"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1000421896461180304546171 | 10004218964611803045461718885211399772966721115096046487590613290240871580235464964672922980765969087455988275155994177917101559822967565747115722087354239 | 2025-04-16T18:44:20 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -59.203558 | [
[
-2.2332161,
-0.46987548,
-1.71325045
],
[
0.26411473,
1.23947212,
0.07602745
],
[
-0.60046081,
0.57677057,
-0.23783494
],
[
2.81547863,
-0.2550562,
0.6912809
],
[
1.49811029,
0.56551326,
0.71466896
],
[
-0.05110257,
-0.7073332... | [] | null | null | null | null | null | null | 3.398253 | 2.059444 | null | CO_4498251703316354105284851 | 4498251703316354105284851343769266687712485683760879192367510777481408986215707585165530689895411366684462348114649040049012286494044842100891778232926326 | 1002538177533494592730782984061768752566464397886631265655683118302147523040669187178692704193034458989081204705905155551222406189471480221665690826789382 | [
[
4.87,
0,
0
],
[
0,
2.549,
0
],
[
0,
0,
4.222
]
] | [
[
3.48299999,
1.89500001,
2.32900001
],
[
1.45099999,
1.873,
2.28500002
],
[
4.04100001,
0.60899999,
1.72199999
],
[
0.764,
0.621,
1.69399998
],
[
0.84,
0.675,
0.16100002
],
[
3.96199999,
0.64400001,
0.19999998
],
[
... | [
true,
true,
true
] | C8 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_402"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1000670269654933450718723 | 1000670269654933450718723050448737639494537487893396073271802157158647803834719616830958085279641842136234473002451140972650185780431693651472912459828683 | 2025-04-17T17:56:16 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -319.639368 | [
[
0.34993511,
-1.04806947,
-0.72326177
],
[
0.53353564,
0.92818388,
-1.17313209
],
[
0.10997387,
-1.44409819,
0.10261774
],
[
-0.09186849,
2.23797907,
0.71954611
],
[
-0.54794725,
-0.05782549,
0.19137874
],
[
0.19307747,
-2.2402... | [
[
-31.52388093,
30.34061474,
-2.78026442
],
[
30.34061474,
-61.57259955,
1.428184
],
[
-2.78026442,
1.428184,
-7.85170178
]
] | true | null | null | null | null | null | 4.743749 | 1.7404 | null | CO_5869954698883255873546416 | 5869954698883255873546416911119869674460983992955549670990941311205623636027200647621678245334054532611449198081769855247064058667216195311659737391202001 | 6441007832306797325193076523165442986656014343563284094741870234740375407053563983531999215423156068804624544289041063709717572899747252018503775479393508 | [
[
12.321915,
0,
0
],
[
6.1609575,
10.67109141,
0
],
[
0,
0,
15.5256129
]
] | [
[
3.22510002,
3.63216004,
11.19829994
],
[
3.39176002,
0.89826003,
15.22464998
],
[
7.45486997,
1.18884004,
2.85970999
],
[
11.31748005,
0.79739005,
10.72613004
],
[
4.68051995,
5.16379001,
13.00617
],
[
4.22891,
3.35701,
14... | [
true,
true,
true
] | C48 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_3"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1000654030770709198915609 | 10006540307707091989156092270975633787083752620494297854800848365641499629054419750559175248650691969757545000094341067962562333595822811805895062423686192 | 2025-04-16T16:25:16 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -331.408309 | [
[
0.83792851,
-2.86953612,
2.21400134
],
[
-1.90273225,
-0.39219109,
1.05689456
],
[
-0.51659362,
0.84318264,
0.09378905
],
[
-1.89528447,
0.72346404,
-1.1445393
],
[
-0.63691074,
-0.52294594,
0.09420801
],
[
-0.12979715,
0.4659... | [
[
-12.50131488,
7.14476511,
1.5706991
],
[
7.14476511,
33.34965709,
3.03771094
],
[
1.5706991,
3.03771094,
30.05803295
]
] | true | null | null | null | null | null | 4.79125 | 2.027849 | null | CO_1282661680587685147114777 | 12826616805876851471147777027077056631480474365059609802140325971399880014026823638474209543149488251289809455472158017969180655477803674604187011720329257 | 4247072219988112684481997420324875416633148932072586578193137498791862156007009758280210908326730858878864122283611369001363061930843308165451258242842794 | [
[
7.738023,
0,
0
],
[
0,
7.738023,
0
],
[
0,
0,
5.803517
]
] | [
[
5.86017505,
6.59541879,
1.12371178
],
[
3.74623229,
7.11043838,
3.29626998
],
[
6.80784299,
7.65835232,
1.66813391
],
[
3.15171224,
2.65170441,
2.61235452
],
[
2.08186866,
0.83520351,
4.3255005
],
[
2.29851009,
7.2008804,
... | [
true,
true,
true
] | C48 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1406",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1678"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1000813920236227661900877 | 10008139202362276619008778985607562593430437260340658637035694816857774513298132084058081329662718691521180805424383598812502384471441306422216580418171385 | 2025-04-17T18:26:41 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -318.940929 | [
[
-3.91142324,
-2.0371504,
-0.20984209
],
[
1.52043472,
3.6457672,
0.10346209
],
[
-1.05139728,
-0.6596953,
1.16422641
],
[
2.18542184,
-2.86394423,
-1.88864587
],
[
0.57260602,
0.37392607,
-0.09195468
],
[
-0.44442368,
-1.72026... | [
[
-22.97758296,
37.8792619,
-0.60125982
],
[
37.8792619,
-49.83779714,
0.6968951
],
[
-0.60125982,
0.6968951,
-8.78326396
]
] | true | null | null | null | null | null | 5.222498 | 2.274521 | null | CO_6026847548503767764427567 | 6026847548503767764427567096591584893902060343201582717939122340694682227962290613125577747569209994982378030899615939776315738413904400103585751163550747 | 11728678504152812979502203351774445422300987435971960008282851729091901201062642156815413312682377583210681132229450306787231994201845890468908109906952680 | [
[
12.321915,
0,
0
],
[
6.1609575,
10.67109141,
0
],
[
0,
0,
15.5256129
]
] | [
[
6.71988998,
1.87960999,
13.51762002
],
[
3.22649997,
1.50247004,
0.75832993
],
[
7.62504997,
1.43477999,
2.74484002
],
[
17.38653005,
9.54942002,
8.68501
],
[
6.98559994,
4.07589998,
15.47783003
],
[
4.71301999,
3.68685995,
... | [
true,
true,
true
] | C48 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_64"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4906196244017032896294076 | 4906196244017032896294076597854424515182785368577561649279198294891864920178321146841147504879316468751085130725581826934575147028649665112939293403824336 | 2025-04-16T17:39:34 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -53.837527 | [
[
0.69959293,
1.52569735,
-4.67169195
],
[
-0.84043944,
2.03941416,
-0.5186739
],
[
1.30569399,
3.64604797,
-1.32667253
],
[
0.02131611,
-2.49026656,
-2.99465342
],
[
0.39418834,
-5.94861176,
2.96891388
],
[
-1.07770463,
1.96778... | [] | null | null | null | null | null | null | 6.660016 | 4.24145 | null | CO_2619124273314312400353055 | 2619124273314312400353055143559383821515206527118205926926048985381816843821302485692183134796478316843160542866032558985363298409578723935863732539149792 | 9030559027998753812870818152679285348828222655210101988378111720023997989958507632234584022801615306707309490241295138850481268434202664814830056885381504 | [
[
2.476,
0,
0
],
[
0,
6.236,
0
],
[
-0.01910603,
0,
3.64894998
]
] | [
[
0.45310603,
5.733,
0.74205003
],
[
0.303,
2.57000003,
1.82200002
],
[
1.50899999,
3.22300002,
1.874
],
[
1.71110604,
0.39799998,
0.71905001
],
[
1.543,
4.82100003,
2.19000002
],
[
0.357,
4.98999999,
2.957
],
[
0.27... | [
true,
true,
true
] | C8 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_554"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_4909119825557865389987106 | 4909119825557865389987106680655099642813184818716728236130500421740099926657262101625366362563342369126124118268549858959575713189285812510530807071929151 | 2025-04-16T16:50:16 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -88.219182 | [
[
-0.18092749,
0.85726952,
-0.92904511
],
[
-0.58563164,
-0.3739628,
1.01707524
],
[
-0.68031369,
-1.91453088,
-1.9557975
],
[
0.02789148,
-0.8456521,
-1.42820822
],
[
-0.02543453,
-0.53137124,
-1.33853593
],
[
-1.09050299,
1.97... | [] | null | null | null | null | null | null | 4.646676 | 2.878718 | null | CO_6273788305037722365036113 | 6273788305037722365036113019770576586140895111199868764866421272140175435343964277011490431706337090812400990130027474222497744426596945123081776352942755 | 10656145597751396477020616207616536313430254881464013547044209550811206385649522315549850730935411337960241075543599936162047945180804732891845689741974013 | [
[
2.514,
0,
0
],
[
0,
6.042,
0
],
[
0,
0,
6.723
]
] | [
[
2.498,
5.99899999,
6.13500003
],
[
0.07900001,
6.02399998,
4.72699999
],
[
1.313,
3.08700003,
2.714
],
[
1.217,
3.01200002,
1.33800003
],
[
0.11200001,
4.85800001,
3.86400001
],
[
2.502,
1.14400001,
3.81999999
],
[
... | [
true,
true,
true
] | C12 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_549"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1001694958987809576300878 | 10016949589878095763008788173753539774049878817342709392901438571402705411981166376347728783530467682434644293217771590277279585793875984614880741349040640 | 2025-04-16T17:29:12 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -91.473403 | [
[
0.42508913,
1.82106951,
1.89678261
],
[
-1.71529274,
-3.56618238,
-2.10754874
],
[
-3.13688354,
-0.94688732,
-2.06365995
],
[
-0.34338097,
-0.87209421,
-0.46336424
],
[
1.16170299,
-2.3465989,
0.4499594
],
[
3.31453411,
-0.174... | [] | null | null | null | null | null | null | 6.872925 | 3.54948 | null | CO_9846760902375671021338546 | 9846760902375671021338546932165228809311267152891771619590976131969305461869459329757019100045963360522550528417555671844774480998861970799744546034687303 | 5236478740611700387957425916532106169441834440745280338570151288840258436057853128324064633403372064173409557901122295624978731040949086945502548961323453 | [
[
5.785,
0,
0
],
[
0,
6.397,
0
],
[
0,
0,
2.474
]
] | [
[
0.01900002,
0.47699998,
1.36000001
],
[
0.00399998,
6.07000001,
0.164
],
[
2.92999999,
3.64600002,
1.46399999
],
[
2.90999997,
2.765,
0.199
],
[
1.097,
5.02699999,
0.13799999
],
[
4.54100002,
1.416,
1.39399999
],
[
... | [
true,
true,
true
] | C12 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_650"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1001806885184630766241159 | 10018068851846307662411593404854319550436547732942710990278563743409799390845698651588941836286149438839979289786555733911470257761450090523880852080298047 | 2025-04-16T21:29:37 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -572.672931 | [
[
0.86762273,
0.00090215,
-1.75223891
],
[
-0.78534451,
-0.02051943,
-0.16616093
],
[
-0.82642316,
0.92378268,
0.7056235
],
[
0.77113085,
-1.3959841,
0.24293498
],
[
0.91467476,
0.50257304,
-0.95300357
],
[
-0.47058282,
-0.65859... | [
[
-50.38513325,
-1.91614862,
1.17373391
],
[
-1.91614862,
-52.6078109,
0.23919556
],
[
1.17373391,
0.23919556,
7.47968921
]
] | true | null | null | null | null | null | 3.673239 | 1.858642 | null | CO_4889182216184489529395877 | 4889182216184489529395877205805720052925115876365444154747304255984641247555994000948012022898235202318361672349697862270463663442148507531437823760742666 | 9697556685083269516017703449803032080236540291398877755775097987209147541403193899999582305626430286736113070245906007956203246236978043872797491781373444 | [
[
3.73972251,
-6.47739002,
0
],
[
3.73972251,
6.47739002,
0
],
[
0,
0,
13.55673629
]
] | [
[
1.0314734,
-1.73322307,
1.57811581
],
[
3.55933785,
-5.19421213,
5.25758296
],
[
1.04914811,
1.12552982,
1.45673503
],
[
6.02653377,
2.00803916,
5.26509325
],
[
3.52512025,
-6.06942443,
1.46506348
],
[
4.85160562,
3.15337127,
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"Graphite",
"G_A_P_-_2_0_Training_Dataset_Graphite__Graphite_52"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/3018/MD_7562228985648534553413018.json | null | {"config_type": "Graphite", "hash": "7562228985648534553413018968113125691588833205339537795747043326863959712090434004157416921532354537238592955408360745325417928883733202724434864731243277", "id": "MD_7562228985648534553413018"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1001989508477708997158820 | 10019895084777089971588209218905741178843071624180573635525710821653542168934131677569020102315757838027998915863144978245107994970570484726326529916254767 | 2025-04-16T15:43:44 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -620.213568 | [
[
-3.52615705,
-4.15518612,
-0.15117849
],
[
3.10054026,
0.39353996,
-3.58281646
],
[
0.24681215,
-2.36723378,
-1.00494444
],
[
-2.7374876,
-0.63196059,
2.84088313
],
[
-0.05538215,
-2.94882181,
1.79580578
],
[
-0.08386047,
-2.9... | [] | null | null | null | null | null | null | 18.849347 | 5.439072 | null | CO_1143215521828574468480747 | 1143215521828574468480747756330609478163787398112338428866689079742225248187835042483098572250612002490350892977794766260025992965436092587218237484236311 | 11707961739281120151977202194216712235230241276747406152738285625639542402789520770873899223619977886472299366715798952524688036697614574496503575617286643 | [
[
9.462819,
0,
0
],
[
0,
9.462819,
0
],
[
0,
0,
7.570255
]
] | [
[
5.42435281,
3.96560248,
6.0223044
],
[
2.91244751,
7.99795569,
1.90544832
],
[
5.60842356,
4.46416057,
1.08231936
],
[
0.73795794,
6.78609032,
7.04456135
],
[
7.46810407,
4.48647389,
5.11295023
],
[
5.89340582,
6.7654803,
... | [
true,
true,
true
] | C100 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 100 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1711",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2042"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002076831960718573813487 | 10020768319607185738134875729226286631878304721833183837904833379958581473842723192823998823836479987094459167758054119300744652577358163943605548408631284 | 2025-04-16T16:57:01 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -261.033248 | [
[
0.28038756,
0.17627087,
-0.11972743
],
[
-0.69442192,
1.03232308,
-1.56773401
],
[
-0.58768311,
-0.28245873,
-1.92315744
],
[
-0.01086429,
3.54074815,
0.34528162
],
[
-0.87456836,
0.43637271,
1.90669162
],
[
-1.45785376,
1.355... | [] | null | null | null | null | null | null | 7.084932 | 3.109023 | null | CO_8374082891380853058837371 | 8374082891380853058837371680361529895176153024081951758579876233827840865392062430037320047838134784850586408011976004877377973249362842663363307556256633 | 3989053672442912255291601166715091366335940287598499811873387636006665471303825954072333334840744857968699905702751349651977013395311794944518512109133617 | [
[
9.606,
0,
0
],
[
0,
9.606,
0
],
[
0,
0,
9.606
]
] | [
[
1.28900003,
1.76799996,
3.437
],
[
3.86399996,
3.45699998,
0.56299998
],
[
3.23600002,
8.14899996,
5.40100001
],
[
8.14,
3.537,
5.87400003
],
[
1.16699999,
5.96800002,
8.20600004
],
[
6.01599996,
0.61500004,
7.78599998
]... | [
true,
true,
true
] | C40 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_730"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002033411557465144073413 | 10020334115574651440734137524603789571980955218860079424233681078519432673454945606313807266479053413903273153659095045712543329597780580348528426159058602 | 2025-04-16T15:23:14 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -327.224641 | [
[
-0.07805942,
0.06317194,
1.85971518
],
[
-2.40173919,
1.99194171,
3.2797106
],
[
-0.10849299,
0.53830109,
2.8167786
],
[
-1.65584842,
0.38566328,
-0.68398741
],
[
0.70042351,
0.99691534,
5.33464067
],
[
1.71326208,
-1.12985982... | [
[
-78.1661411,
-20.05945043,
23.97397821
],
[
-20.05945043,
-49.06532395,
-16.94758035
],
[
23.97397821,
-16.94758035,
-54.27398383
]
] | true | null | null | null | null | null | 16.599886 | 5.224601 | null | CO_1174271493426776945487297 | 11742714934267769454872970289946630057390911214633587579221883145138838610024653867095929417817916626757964117257429833271797608682164023743778214208367466 | 2307330909478132317986747382867425476228375831495362867334268389892645127743826416482694232885841427569725974342789640232468711932155248104200476608146627 | [
[
9.483921,
0,
0
],
[
0,
9.483921,
0
],
[
0,
0,
9.483921
]
] | [
[
8.73346782,
9.01176399,
8.34462705
],
[
1.30743438,
0.75355443,
2.56414875
],
[
0.53711238,
1.23769911,
4.72265124
],
[
8.82594553,
9.09132461,
5.94939642
],
[
0.32374313,
2.68932703,
0.46774698
],
[
0.39328872,
1.88588717,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_836",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_999"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002298788027621106995295 | 10022987880276211069952950778563220684889744168113294600115758765328236198628755858450298030399948995059024414742831378154001092072562218547142160154733750 | 2025-04-16T15:43:17 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -459.619449 | [
[
-0.63292015,
1.05619653,
0.2196058
],
[
-0.88160269,
-1.48252644,
-1.94186606
],
[
-1.56154407,
0.14076412,
2.09053991
],
[
1.53774005,
1.14629368,
0.05891323
],
[
2.12473864,
0.48218096,
0.49604488
],
[
0.46526122,
0.52885781... | [] | null | null | null | null | null | null | 3.824056 | 2.081681 | null | CO_1705691910129777371749528 | 1705691910129777371749528266520256302299322695880576255685774781299737906423586954707511227594969527811308308366040062298368000977993914800126292446731279 | 10155498822073063951884834226942387155228130329136544416196673357828133061081144012765035505564549381814256438397319431870480969191546010328047494161210865 | [
[
7.090154,
0,
0
],
[
0,
7.204103,
0
],
[
0,
0,
7.204103
]
] | [
[
1.70643699,
5.52644031,
0.94878037
],
[
3.77861249,
5.70869691,
4.67351774
],
[
6.30321072,
2.45595796,
7.03189612
],
[
3.91008522,
3.94771157,
0.17780447
],
[
4.77880634,
2.81852605,
5.46143769
],
[
6.71652415,
1.2404817,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Testing_Set_424",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2630"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002496337045415638221154 | 1002496337045415638221154301094161763509936879911929821254771839554743907839454776264763109719774653270221795857114549704662077503611307902281238856893938 | 2025-04-16T16:34:13 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -177.923897 | [
[
-0.12859814,
-3.15447037,
-0.16631758
],
[
1.16890246,
0.8819083,
-1.88364905
],
[
1.38891223,
2.31071471,
-0.65904101
],
[
-0.85991425,
1.11071936,
1.04921767
],
[
-2.85831942,
2.35979301,
1.54368761
],
[
2.3212776,
0.0561706... | [] | null | null | null | null | null | null | 7.1592 | 3.549015 | null | CO_4521891883364884726146745 | 4521891883364884726146745847390949253410654419409976424338092371542891756967974875169207499269862727285258444223437793510118710796470277017058224675425606 | 9910594320154284477600898410605590130343256807924454988190292927332706178502228164246441267134852731162639613822955251362594612629340942560869401976521125 | [
[
7.112,
0,
0
],
[
0,
8.607,
0
],
[
0,
0,
2.517
]
] | [
[
4.89300003,
0.49300001,
0.11900001
],
[
2.15100001,
8.12000002,
1.42899999
],
[
4.915,
8.16799996,
1.39500001
],
[
2.17100002,
0.35700003,
0.134
],
[
1.54799998,
4.70300002,
0.02299999
],
[
5.63899997,
3.89900001,
1.433000... | [
true,
true,
true
] | C24 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"SACADA",
"G_A_P_-_2_0_Training_Dataset_SACADA__SACADA_98"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/7003/MD_5480344686708096561537003.json | null | {"config_type": "SACADA", "hash": "5480344686708096561537003556621919984087037691965353704805655226900476675576603215444544421819610758448878434088449353935440012490552835358450377372329703", "id": "MD_5480344686708096561537003"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002597434272993995590314 | 10025974342729939955903147433770310571871286931757623905042456475019446472172328000194915546699645682279349435782563094139446988114391109161249373177530851 | 2025-04-17T18:48:22 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -30.5896 | [
[
0,
0.00180643,
-0.00095671
],
[
0,
-0.00180643,
0.00095671
],
[
0,
0.01188708,
-0.00256434
],
[
0,
-0.01188708,
0.00256434
]
] | [
[
22.31410473,
0.00000561,
-5e-8
],
[
0.00000561,
22.30818567,
-0.12569868
],
[
-5e-8,
-0.12569868,
0.68743118
]
] | true | null | null | null | null | null | 0.012161 | 0.007102 | null | CO_9700287757221923456163655 | 9700287757221923456163655248448615061581057779545692473688188975345708523907198896835840038585875647037817130192456672465486632606296216930632606254811286 | 7472011734071322448345674227253366353736266084106014435159907324491181496737335159108470983331547518618249991350248736613430248603606704257987919934480226 | [
[
2.297961,
0,
0
],
[
-1.14898,
1.990093,
0
],
[
0,
0.528028,
6.20467
]
] | [
[
0,
0.132007,
1.5511675
],
[
0,
0.396021,
4.6535025
],
[
-8.2e-7,
1.45873633,
1.5511675
],
[
1.14898182,
1.05938467,
4.6535025
]
] | [
true,
true,
true
] | C4 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Crystalline_Bulk",
"Graphite",
"G_A_P_-_2_0_Training_Dataset_Graphite__Graphite_97"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/3018/MD_7562228985648534553413018.json | null | {"config_type": "Graphite", "hash": "7562228985648534553413018968113125691588833205339537795747043326863959712090434004157416921532354537238592955408360745325417928883733202724434864731243277", "id": "MD_7562228985648534553413018"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002527160149633647041850 | 10025271601496336470418509735150112236541140501781834810223903891513267105538062936240276518776767885111721048362347448882449526134403858629023737906588296 | 2025-04-16T22:03:29 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -437.204319 | [
[
0.01260199,
-1.89270086,
-0.75030597
],
[
-1.82444533,
0.35525045,
-3.86846762
],
[
-0.55307576,
2.0162594,
0.41283137
],
[
-4.16317053,
0.37477114,
1.95904301
],
[
0.98786323,
2.65498999,
1.26326309
],
[
0.72164583,
-2.290276... | [
[
-54.32024889,
1.16528006,
-16.99032775
],
[
1.16528006,
-38.89956481,
-6.90584701
],
[
-16.99032775,
-6.90584701,
-37.91823548
]
] | true | null | null | null | null | null | 9.155874 | 3.435343 | null | CO_1767254193559784678747296 | 1767254193559784678747296196121461586515261945214565647713597754919049637924188945785034319694814425096061056546788992953333775188444222264061236809059277 | 4117502052931225205002719538818608253528260536814176474127575999957707464354998128990256965433102130392850540831093661646921642811383216562300026496292798 | [
[
8.616714,
0,
0
],
[
0,
8.616714,
0
],
[
0,
0,
8.616714
]
] | [
[
1.81280152,
1.69503689,
4.10766511
],
[
6.80938409,
1.69713937,
5.8043995
],
[
4.05775711,
5.35883784,
0.36627928
],
[
2.79565839,
0.29778502,
3.92693815
],
[
7.79234435,
3.58930083,
6.9047108
],
[
8.31453446,
7.60864463,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_917",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1095"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002683250493672640983533 | 10026832504936726409835339173778407376002861722878827512745843736578449992783711088660894298686049492262300458573067518478037353758690069264794266739044411 | 2025-04-16T20:08:41 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -291.882291 | [
[
4.12736595,
2.63947731,
1.83269831
],
[
-1.10728502,
5.76804729,
0.59210408
],
[
6.4595778,
0.41869058,
-5.19573778
],
[
6.13031834,
0.77014096,
3.6331528
],
[
1.58070319,
-9.99286097,
3.82180186
],
[
-5.63469397,
4.76390888,
... | [
[
45.60399623,
-23.04513541,
-13.79977137
],
[
-23.04513541,
60.61365301,
-6.76159347
],
[
-13.79977137,
-6.76159347,
44.39324835
]
] | true | null | null | null | null | null | 10.8149 | 5.384448 | null | CO_5893455346414167034143806 | 5893455346414167034143806559282752736359488583782190249085180119956539376024030586663138538137348697395845296186004030375875152188209862197246530552078944 | 1908288778670464720291732546524918528011921763714940263594050876849724039781567758978393117123432479014831839424338129469948617715995763271883645341704403 | [
[
7.7191,
0,
0
],
[
0,
7.7191,
0
],
[
0,
0,
5.789325
]
] | [
[
5.1330008,
2.01849834,
4.99592696
],
[
3.06473743,
5.87523086,
4.70347341
],
[
2.40220708,
6.91525608,
0.16441104
],
[
4.0607715,
2.58008602,
1.41045904
],
[
3.36909382,
6.99292567,
3.66870104
],
[
1.19449985,
6.23006245,
... | [
true,
true,
true
] | C48 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1205",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1439"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002699935467943828693815 | 10026999354679438286938150114358868897481961598927657005227191541133006653434831834763027550002971529058047302395069290872587595770443600572727968087693858 | 2025-04-16T15:14:03 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -168.997373 | [
[
4.78272814,
-5.32726933,
-15.23757849
],
[
3.24074493,
-0.92930565,
4.62347119
],
[
1.81122508,
0.60155064,
-5.57527997
],
[
0.05899287,
-3.55121621,
-1.39312522
],
[
-0.50692844,
0.00506375,
2.35296056
],
[
3.95661602,
5.2115... | [] | null | null | null | null | null | null | 16.83562 | 7.000837 | null | CO_4776143060075962118317409 | 4776143060075962118317409762541786375629984764392347524148270210310163223632779952865784576261537922114622093276625958397441246558108468752362463770591403 | 2207084548264071798450502179897896312229700588705266113387563305574570942297635170931471641052181936670145106367993602211379848961657647956902316186703151 | [
[
5.70546,
0,
0
],
[
0,
5.70546,
0
],
[
0,
0,
5.70546
]
] | [
[
4.70064291,
4.80152115,
3.3606814
],
[
3.54738117,
2.20589629,
0.8127713
],
[
4.98164252,
0.3267574,
1.94838606
],
[
2.75536062,
0.46785343,
4.22720384
],
[
4.72526197,
1.31061833,
0.64144775
],
[
1.45257018,
2.31164129,
4... | [
true,
true,
true
] | C27 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 27 | 1 | 3 | [
1,
1,
1
] | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_1919",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2290"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/2229/MD_9321007856532242169222229.json | null | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
PO_1002727174778896838487686 | 100272717477889683848768668116389824562146539856250318719356019090536005566660031479482383559636766803846909869149647397332444730981764116010296521597159 | 2025-04-16T21:56:50 | DS_sz9me9r61581_0 | 1 | VASP | DFT/optB88-vdW | -483.9353 | [
[
-1.54179346,
-3.67555341,
0.4374611
],
[
1.4982598,
1.27126716,
0.89317539
],
[
0.64256893,
1.4941693,
-1.08775714
],
[
0.51523031,
-3.27318942,
2.2940768
],
[
-2.07969245,
-1.07834235,
0.56521197
],
[
-0.12064678,
-0.02369868... | [
[
19.88970277,
-4.62574292,
-2.3162579
],
[
-4.62574292,
20.10048133,
-2.39464653
],
[
-2.3162579,
-2.39464653,
15.92952352
]
] | true | null | null | null | null | null | 7.295885 | 3.478768 | null | CO_6831688035965068034918843 | 6831688035965068034918843986384961396473074262809457709185214130285461117143624842633206770626610874842204632565563871072793653429706672094364069554316343 | 4323168886465633785141946169910419931222351710499193966730205301495848513787096634521170836125254428354933785891809244724200963549696661482937470728843958 | [
[
7.14,
0,
0
],
[
0,
7.14,
0
],
[
0,
0,
7.14
]
] | [
[
0.02399997,
0.04199998,
1.97999997
],
[
1.72899998,
1.76199999,
1.98499997
],
[
2.65199999,
2.59099997,
2.96299997
],
[
1.79800001,
0.078,
3.76700003
],
[
2.70100002,
0.89,
4.72000003
],
[
0.00100003,
1.76800002,
3.8359999... | [
true,
true,
true
] | C63 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 63 | 1 | 3 | [
1,
1,
1
] | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_312"
] | null | data/MD/2253/MD_6281748854435351772302253.json | data/MD/9501/MD_1207782181610877799959501.json | null | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | {"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"} |
End of preview. Expand in Data Studio
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020 train. ColabFit, 2023. https://doi.org/10.60732/9d095830
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020 train. ColabFit, 2023. https://doi.org/10.60732/9d095830This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_sz9me9r61581_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Carbon GAP JCP 2020 train
Description
Training data generated for GAP-20. GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.
Dataset authors
Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides
Publication
https://doi.org/10.1063/5.0005084
Original data link
https://www.repository.cam.ac.uk/handle/1810/307452
License
CC-BY-4.0
Number of unique molecular configurations
6088
Number of atoms
400275
Elements included
C
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 4