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_4884779256920802136057032
|
488477925692080213605703281050718593536297709382448438938826494144113501368884358902469113061634123986061812371408141579052403692855363106810030338207450
| 2025-04-16T18:45:26
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -48.732101
|
[
[
0.7355149984359741,
-1.1477279663085938,
0.8541529774665833
],
[
-0.45334601402282715,
-1.4382179975509644,
-0.05464699864387512
],
[
3.340709924697876,
1.6272799968719482,
0.6191890239715576
],
[
-0.18308000266551971,
0.9042450189590454,
0.5647410154342651
],
[
1.1221050024032593,
-0.927573025226593,
0.033337000757455826
],
[
-0.019228000193834305,
1.0297670364379883,
0.7866029739379883
],
[
0.8307539820671082,
-1.183927059173584,
-1.0054279565811157
],
[
-0.15147699415683746,
0.0625929981470108,
0.5256100296974182
],
[
-0.8965579867362976,
-0.11539100110530853,
-0.40271198749542236
],
[
0.10392499715089798,
0.16945099830627441,
0.4143109917640686
],
[
-0.16639000177383423,
-0.8321750164031982,
-0.2341739982366562
],
[
-1.1450389623641968,
1.954342007637024,
-1.401039958000183
],
[
0.37877100706100464,
-0.26072800159454346,
-0.8144609928131104
],
[
-0.28100600838661194,
0.49238499999046326,
-1.4045319557189941
],
[
-0.5109540224075317,
-1.947998046875,
1.1747360229492188
],
[
-2.7047009468078613,
1.6136740446090698,
0.34431400895118713
]
] |
[
[
18.632314682006836,
-2.6313486099243164,
-0.31219184398651123
],
[
-2.6313486099243164,
18.489383697509766,
1.365291714668274
],
[
-0.31219184398651123,
1.365291714668274,
22.30122947692871
]
] | true
| null | null | null | null | null | 3.767198
| 1.623332
| null |
CO_1518587466874764029957587
|
1518587466874764029957587619405596265776514336095076734437330700437514495402764287844486752363526306745393121415143173672294225267919774275691859081714849
|
8066658747763258862910021003254556008214427797421652209317443073609980808097685086021598405025059647716581758002766728799624368753370673969234575916487787
|
[
[
5.7421369552612305,
0,
0
],
[
2.9379332065582275,
5.155300140380859,
0
],
[
-0.04649979621171951,
-0.28316113352775574,
9.496264457702637
]
] |
[
[
3.9065799713134766,
2.3126800060272217,
9.401439666748047
],
[
5.57682991027832,
0.009359999559819698,
4.624420166015625
],
[
6.248610019683838,
3.5464999675750732,
7.112299919128418
],
[
5.458849906921387,
4.755529880523682,
4.611040115356445
],
[
6.782149791717529,
2.4701600074768066,
4.776909828186035
],
[
5.4523701667785645,
4.531829833984375,
9.472809791564941
],
[
3.9947099685668945,
0.6590800285339355,
2.4471800327301025
],
[
2.3561201095581055,
1.055690050125122,
7.060369968414307
],
[
7.072360038757324,
2.4060800075531006,
0.09657999873161316
],
[
8.221179962158203,
4.822700023651123,
9.377710342407227
],
[
1.1963900327682495,
0.7093700170516968,
2.281680107116699
],
[
2.911060094833374,
3.0149900913238525,
2.6872200965881348
],
[
3.810770034790039,
2.1566898822784424,
4.970359802246094
],
[
5.662519931793213,
3.129379987716675,
2.4623000621795654
],
[
5.286159992218018,
1.1780999898910522,
7.013909816741943
],
[
3.7285799980163574,
3.643749952316284,
7.079229831695557
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.011_set.000_1"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4884273950743493072965236
|
4884273950743493072965236987480506971671448356588768794389587764113885279699700955423938191145789648274717096784908590638418313232811938557006039932157388
| 2025-04-16T21:51:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -45.411461
|
[
[
0.10727600008249283,
-0.09078499674797058,
-0.003656999906525016
],
[
-0.07267700135707855,
-0.14887499809265137,
-0.011735999956727028
],
[
-0.4506849944591522,
-0.32853400707244873,
-1.8892279863357544
],
[
0.7781839966773987,
-0.1381399929523468,
-0.4736489951610565
],
[
-0.04731599986553192,
-0.1877020001411438,
-0.3767920136451721
],
[
-1.1170669794082642,
0.32142001390457153,
-0.029284000396728516
],
[
-0.1482519954442978,
0.37372198700904846,
0.7180950045585632
],
[
0.005667999852448702,
-0.0732560008764267,
-0.20294000208377838
],
[
-0.261588990688324,
0.16571100056171417,
-0.16999100148677826
],
[
0.3715269863605499,
-0.05020600184798241,
0.35752400755882263
],
[
0.18323199450969696,
0.02413499914109707,
-0.05995199829339981
],
[
-0.23848600685596466,
0.6640999913215637,
0.23478400707244873
],
[
-0.3326900005340576,
-0.3506059944629669,
0.9724119901657104
],
[
1.0764780044555664,
0.6293990015983582,
1.5186690092086792
],
[
0.5369709730148315,
-0.4229139983654022,
0.04270000010728836
],
[
-0.39057499170303345,
-0.387470006942749,
-0.6269559860229492
]
] |
[
[
-18.79414939880371,
0.4320624768733978,
-0.8286400437355042
],
[
0.4320624768733978,
-23.021108627319336,
1.7418224811553955
],
[
-0.8286400437355042,
1.7418224811553955,
-14.858498573303223
]
] | true
| null | null | null | null | null | 1.969831
| 0.76264
| null |
CO_4425759174683379620767264
|
4425759174683379620767264130798287896884190720071745413760116772474533004575105799064990688197788866970975238538664072992103014077577720562067733823565687
|
11249204640444841424708988665999681848400508719594962423294799201217388409028816215914192201438875061124713857773219276394620689294100067114432370758154174
|
[
[
6.35351037979126,
0,
0
],
[
3.317056655883789,
5.692743301391602,
0
],
[
-0.10834827274084091,
-0.2096746265888214,
10.179886817932129
]
] |
[
[
5.990019798278809,
3.792340040206909,
2.447200059890747
],
[
5.166009902954102,
0.729200005531311,
7.599070072174072
],
[
3.434760093688965,
0.019519999623298645,
0.24897000193595886
],
[
7.959939956665039,
3.0521199703216553,
5.839600086212158
],
[
0.8748199939727783,
1.2587499618530273,
2.4133100509643555
],
[
6.404280185699463,
0.8239799737930298,
5.058050155639648
],
[
3.8703300952911377,
5.0986199378967285,
9.791939735412598
],
[
4.412189960479736,
3.003200054168701,
5.0069098472595215
],
[
3.2524499893188477,
4.05817985534668,
2.2938499450683594
],
[
1.743690013885498,
2.752389907836914,
0.03863000124692917
],
[
1.747189998626709,
0.35003000497817993,
7.458189964294434
],
[
6.482960224151611,
3.4547300338745117,
7.970009803771973
],
[
5.173870086669922,
2.2027499675750732,
10.00885009765625
],
[
4.130430221557617,
0.5625699758529663,
2.604979991912842
],
[
2.55184006690979,
0.04733999818563461,
4.761050224304199
],
[
3.549099922180176,
3.1764700412750244,
7.929470062255859
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.008_set.000_4"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4884257126952529725708602
|
4884257126952529725708602175525419633102557310152480274545710396848721291836159666423153817483426737867706301322878904892344244249691279762176929974435010
| 2025-04-16T16:33:20
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -51.167847
|
[
[
-0.02415500022470951,
-0.006413999944925308,
0.05552300065755844
],
[
0.04625700041651726,
0.02562900073826313,
0.02795499935746193
],
[
0.006907999981194735,
-0.09243600070476532,
0.012133999727666378
],
[
-0.0020940001122653484,
0.015382000245153904,
0.01322100032120943
],
[
0.06119899824261665,
0.07503599673509598,
0.010599000379443169
],
[
-0.014783999882638454,
0.010766999796032906,
-0.009153000079095364
],
[
-0.015031999908387661,
0.019159000366926193,
-0.004129999782890081
],
[
0.003469000104814768,
0.011803999543190002,
0.0038610000628978014
],
[
0.022328000515699387,
-0.01297600008547306,
-0.011885000392794609
],
[
-0.05652699992060661,
0.006012999918311834,
0.014728999696671963
],
[
0.05688000097870827,
0.06394000351428986,
-0.0019209999591112137
],
[
0.013283999636769295,
0.025676000863313675,
-0.012605000287294388
],
[
-0.02540699951350689,
-0.05297200009226799,
-0.041283998638391495
],
[
0.06619200110435486,
0.0026320000179111958,
-0.009070999920368195
],
[
-0.0991009995341301,
-0.019930999726057053,
-0.04234300181269646
],
[
-0.039420999586582184,
-0.07132399827241898,
-0.005652000196278095
]
] |
[
[
-1.9836642742156982,
-1.2436861991882324,
1.2131277322769165
],
[
-1.2436861991882324,
-2.0878422260284424,
0.8372413516044617
],
[
1.2131277322769165,
0.8372413516044617,
-1.9737751483917236
]
] | true
| null | null | null | null | null | 0.109596
| 0.057767
| null |
CO_1325803961242198808260910
|
13258039612421988082609106618946108422074429576939138681882552099974493049846699914418602514448667439245758844333118744806288967414305351238007723828143953
|
10442648883792558890989127600267975125538087383686071023011842824300714504841426156094072515588112186500398439811691988947242072297950875966668877900455511
|
[
[
6.703344345092773,
0,
0
],
[
0.09844408184289932,
6.567112445831299,
0
],
[
-0.09599871188402176,
-0.0752575695514679,
6.605189323425293
]
] |
[
[
5.031929969787598,
4.864930152893066,
4.950119972229004
],
[
5.0200700759887695,
1.6179900169372559,
1.651769995689392
],
[
6.704170227050781,
3.261359930038452,
3.2985498905181885
],
[
-0.09023000299930573,
-0.0713300034403801,
6.603250026702881
],
[
3.394700050354004,
3.2722198963165283,
0.0028099999763071537
],
[
4.987189769744873,
1.5884599685668945,
4.953169822692871
],
[
3.3566699028015137,
6.48429012298584,
6.605050086975098
],
[
1.6768499612808228,
4.867199897766113,
4.95989990234375
],
[
6.744629859924316,
3.2827699184417725,
0.007499999832361937
],
[
3.411400079727173,
6.5282301902771,
3.303570032119751
],
[
6.7500200271606445,
6.524290084838867,
3.30718994140625
],
[
1.7241699695587158,
4.9072699546813965,
1.6517000198364258
],
[
5.077169895172119,
4.91556978225708,
1.653380036354065
],
[
3.3431100845336914,
3.249269962310791,
3.306950092315674
],
[
1.6421400308609009,
1.587380051612854,
4.957099914550781
],
[
1.6802599430084229,
1.6316699981689453,
1.659209966659546
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_14"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4884779848534934489240521
|
4884779848534934489240521569511351640013387519512580705476517973873310307578453323364098655929470461575375192390932332685996870946515479443784799083665855
| 2025-04-16T21:13:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -34.174866
|
[
[
1.1244549751281738,
1.931764006614685,
0.34329700469970703
],
[
-1.9249500036239624,
-1.8783220052719116,
0.19427399337291718
],
[
-0.34996598958969116,
-0.8928539752960205,
-0.8004379868507385
],
[
0.4351310133934021,
-0.325206995010376,
-1.5020259618759155
],
[
0.8972859978675842,
1.0066230297088623,
-0.772471010684967
],
[
1.738489031791687,
-0.39694899320602417,
1.2165100574493408
],
[
-0.02375599928200245,
-0.15195900201797485,
-0.18841500580310822
],
[
-0.9170339703559875,
-0.28359100222587585,
0.6999980211257935
],
[
0.8349379897117615,
0.69548100233078,
0.24220600724220276
],
[
-2.3330469131469727,
1.1457769870758057,
0.14271800220012665
],
[
0.20768100023269653,
-0.16687600314617157,
-0.016087999567389488
],
[
0.31077298521995544,
-0.6838880181312561,
0.4404340088367462
]
] |
[
[
0.37460246682167053,
1.1885806322097778,
-1.2156261205673218
],
[
1.1885806322097778,
1.2962021827697754,
2.4928231239318848
],
[
-1.2156261205673218,
2.4928231239318848,
-3.6590874195098877
]
] | true
| null | null | null | null | null | 2.696529
| 1.483535
| null |
CO_1280039218374755235388028
|
12800392183747552353880286404078772872277114447354557028655311454000195328767388482306889979778682646927256135066888887149006553892181478255138465818933866
|
1484735915507819439149168387929282096209315588283251353297386404574513633605387468126662641124415863608858298638489344008754751786256800890128123810762913
|
[
[
3.8925411701202393,
0,
0
],
[
-0.03428858146071434,
3.9306445121765137,
0
],
[
0.41063424944877625,
-0.08504187315702438,
17.511228561401367
]
] |
[
[
0.6669099926948547,
3.0656399726867676,
12.238100051879883
],
[
2.713409900665283,
1.3616399765014648,
12.006999969482422
],
[
0.46406999230384827,
0.8090999722480774,
9.947210311889648
],
[
2.172110080718994,
2.724529981613159,
15.369099617004395
],
[
2.245460033416748,
2.6789801120758057,
9.589619636535645
],
[
2.3637499809265137,
0.4061500132083893,
17.347930908203125
],
[
2.8294200897216797,
0.7077800035476685,
7.48622989654541
],
[
0.6856899857521057,
3.5630199909210205,
5.063769817352295
],
[
2.495579957962036,
1.4647400379180908,
4.4298200607299805
],
[
0.20844000577926636,
2.2819299697875977,
0.00430000014603138
],
[
0.8888900279998779,
2.8805599212646484,
2.5006399154663086
],
[
4.1144700050354,
1.1213300228118896,
14.282999992370605
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.027_set.000_48"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4886043137181405837367707
|
4886043137181405837367707863693281148247743154043244388440797164282308034201488959231427262488404430036697418681244128800161072914028437945852252182864841
| 2025-04-16T16:06:08
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -22.729173
|
[
[
-0.2122182948424327,
0.025374083255128757,
-0.036942111661860955
],
[
0.05175676168868014,
-0.12136969592291119,
-0.5168252888761833
],
[
-0.06396487397433259,
-0.016062973803507838,
0.3356239240359781
],
[
0.43528809668058416,
-0.17271519299860222,
-2.478406427414996
],
[
0.16419701798741249,
0.13342547917302924,
0.7527227140522703
],
[
-0.3750587224410753,
0.15134929867466343,
1.9438261169811872
]
] |
[
[
3.516655697836195,
-0.33487956331275337,
-0.6103699802729614
],
[
-0.33487956331275337,
3.8031740114312163,
1.2606742582134094
],
[
-0.6103699802729614,
1.2606742582134094,
6.25544377714365
]
] | true
| null | null | null | null | null | 2.522262
| 1.063659
| null |
CO_8906864414699158336788697
|
8906864414699158336788697768994098348628933974015648941692731513244114334131090799392722685921710039181045999326429655820493929400585625572556106633896605
|
13211038825346319628842916602843614726815706579346254650612085234735035543870054205122232356022452039717883449145004244482516588856565406405977919678525428
|
[
[
2.8169009685516357,
0,
0
],
[
1.408450961112976,
2.4395079612731934,
0
],
[
0,
0,
15.001911163330078
]
] |
[
[
3.03617000579834,
0.9092900156974792,
14.48449993133545
],
[
2.1359200477600098,
2.38782000541687,
12.031100273132324
],
[
2.7685399055480957,
2.2764101028442383,
4.477560043334961
],
[
3.082509994506836,
0.8446900248527527,
7.206500053405762
],
[
1.0653899908065796,
1.6937400102615356,
1.902940034866333
],
[
1.9959700107574463,
1.6460800170898438,
9.405019760131836
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.036_set.000_32"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4887402298617555036594313
|
488740229861755503659431341259241819015447274607245306844091550052776233827048423865836331174352433616372495812382920568643256213289191186300893126036731
| 2025-04-16T21:13:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -61.820201
|
[
[
-0.07396407693442987,
-0.1089017942728669,
-0.008345488808620509
],
[
0.012019307864203459,
-0.08806367995840568,
-0.03562536725421363
],
[
0.041316996572553756,
0.0523286528408931,
0.017834675444393416
],
[
-0.002794069663790012,
-0.04417914738110455,
-0.0006917807423509423
],
[
0.07308540505936686,
0.042180259516797526,
0.017425513720674798
],
[
-0.13293176037867738,
0.056971990101664316,
-0.02278331962893771
],
[
-0.049355285102819925,
0.0392019598793328,
-0.07573869398278506
],
[
-0.07442267296964596,
0.12661168345598234,
-0.0048752009908746945
],
[
0.13769389554079675,
-0.07139118199068203,
-0.0443994106568048
],
[
0.07171305987758318,
0.07148088167887626,
0.07299705753851465
],
[
-0.003226389029072319,
-0.1599839611231118,
0.06134743684519137
],
[
-0.021743038536794667,
0.03080638734582524,
0.0171730655513991
],
[
-0.013857888988738909,
-0.0262669115206798,
-0.012063567350000769
],
[
0.03559630490370244,
-0.019586391336083923,
0.016047543948011875
],
[
0.010297308025222073,
0.15326246555831483,
-0.03214751446676728
],
[
-0.00941308961359636,
-0.05442220287558646,
0.03386105351614206
]
] |
[
[
-4.117055259318429,
-0.9914043239475014,
0.07857978543514627
],
[
-0.9914043239475014,
-3.0598940847833873,
0.01688639597049974
],
[
0.07857978543514627,
0.01688639597049974,
-5.9973087542425745
]
] | true
| null | null | null | null | null | 0.171373
| 0.100964
| null |
CO_3134262034869532578185060
|
3134262034869532578185060686907019072663436756344841341353928606038323641434380877471441256274526198331544085077468440277184482277977246126821599055991562
|
8374221602684161225092623881550965953713546951150190878358493949607506132664302049262418934642767097067649374454918344220704109875365450929713020653203110
|
[
[
5.765167236328125,
0,
0
],
[
3.0248658657073975,
4.95574951171875,
0
],
[
-0.09951011091470718,
-0.03651650622487068,
9.854341506958008
]
] |
[
[
2.8279500007629395,
-0.004670000169426203,
4.9246602058410645
],
[
5.782820224761963,
3.272289991378784,
7.389649868011475
],
[
1.4443199634552002,
0.8174999952316284,
2.465280055999756
],
[
2.9031200408935547,
3.2818799018859863,
7.390520095825195
],
[
5.898920059204102,
4.953700065612793,
0.0034600000362843275
],
[
1.4091099500656128,
0.7931900024414062,
7.3994598388671875
],
[
3.0299599170684814,
4.953229904174805,
0.012090000323951244
],
[
4.3308000564575195,
0.8041700124740601,
2.461289882659912
],
[
5.69665002822876,
-0.014689999632537365,
4.943389892578125
],
[
4.266829967498779,
0.7860299944877625,
7.383840084075928
],
[
2.9664700031280518,
3.3097000122070312,
2.450089931488037
],
[
7.223569869995117,
2.4608700275421143,
4.921860218048096
],
[
5.840050220489502,
3.2925899028778076,
2.4682300090789795
],
[
7.173880100250244,
2.4470601081848145,
9.851420402526855
],
[
4.339230060577393,
2.450079917907715,
4.928989887237549
],
[
4.297679901123047,
2.439929962158203,
9.839850425720215
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_206"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4887929470597503849839178
|
4887929470597503849839178278723290490357267435408171873832890492883252788458580763534994388073151297885772547177823215631306055980451430593815251287583153
| 2025-04-16T21:57:13
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -96.738182
|
[
[
-0.9386979937553406,
-0.034352000802755356,
1.7232789993286133
],
[
0.04340000078082085,
0.644798994064331,
0.3801409900188446
],
[
1.1938929557800293,
0.6997470259666443,
-0.2711530029773712
],
[
0.22199900448322296,
0.14963899552822113,
0.0508509986102581
],
[
0.34946900606155396,
0.32997000217437744,
-0.8236579895019531
],
[
0.07126700133085251,
0.4736599922180176,
-0.2735069990158081
],
[
0.7737640142440796,
0.4746890068054199,
1.2424880266189575
],
[
0.049449000507593155,
-0.4347270131111145,
-0.022422000765800476
],
[
-0.12077999860048294,
0.4361410140991211,
-2.613485097885132
],
[
-0.6195930242538452,
-0.1314460039138794,
0.1696069985628128
],
[
-1.5107710361480713,
0.25774601101875305,
-1.9671800136566162
],
[
0.13227400183677673,
0.46840301156044006,
0.26189300417900085
],
[
-0.29007598757743835,
-0.3896070122718811,
0.2205120027065277
],
[
-0.38456401228904724,
0.8832579851150513,
0.5558649897575378
],
[
0.1156420037150383,
-0.972241997718811,
-0.5147460103034973
],
[
-0.813946008682251,
0.1101130023598671,
-0.06263300031423569
],
[
-0.06721799820661545,
0.6830040216445923,
-0.4202739894390106
],
[
2.4657559394836426,
-0.5759009718894958,
2.183161973953247
],
[
1.3258750438690186,
-0.8858360052108765,
-0.8941410183906555
],
[
-0.9665520191192627,
-0.2164749950170517,
0.6094859838485718
],
[
0.20349499583244324,
0.004342000000178814,
-1.0397089719772339
],
[
0.38683199882507324,
0.17770600318908691,
-0.7487850189208984
],
[
0.1022849977016449,
0.5891849994659424,
0.2630079984664917
],
[
0.0016120000509545207,
-0.5526540279388428,
0.2458450049161911
],
[
0.08180999755859375,
-0.058726001530885696,
-0.5573819875717163
],
[
-1.442181944847107,
0.04420800134539604,
-1.1978449821472168
],
[
-0.2618640065193176,
-0.12439700216054916,
-0.4490810036659241
],
[
0.14816300570964813,
-1.2853410243988037,
1.1530779600143433
],
[
0.5890420079231262,
-0.13083699345588684,
0.15465900301933289
],
[
-1.1383570432662964,
-0.6865990161895752,
1.1746790409088135
],
[
0.3377929925918579,
0.39630401134490967,
1.0978959798812866
],
[
-0.03921699896454811,
-0.34377700090408325,
0.36955198645591736
]
] |
[
[
6.254053592681885,
2.6107988357543945,
4.665290355682373
],
[
2.6107988357543945,
-0.330954909324646,
0.7756837010383606
],
[
4.665290355682373,
0.7756837010383606,
15.615132331848145
]
] | true
| null | null | null | null | null | 3.343323
| 1.154783
| null |
CO_3423527215249729861037513
|
3423527215249729861037513942219649571266009500219649344911933952518691235326360862981390973639145967332127345286457254521009272103685064870231958705192318
|
13007233695577426835085200409468415955802867930219654346072254692343678531170209537956595360072627235731222056017287375443648852458589420059156884152484675
|
[
[
8.559612274169922,
0,
0
],
[
-0.16485635936260223,
8.67065715789795,
0
],
[
-0.019146904349327087,
0.17643113434314728,
8.328598022460938
]
] |
[
[
2.21412992477417,
2.391040086746216,
4.001070022583008
],
[
6.279729843139648,
4.169290065765381,
1.7891000509262085
],
[
6.251840114593506,
0.15403999388217926,
6.627669811248779
],
[
3.6459200382232666,
0.11545000225305557,
0.1017099991440773
],
[
5.727980136871338,
1.9384599924087524,
0.3053100109100342
],
[
1.8785300254821777,
4.0996198654174805,
6.307449817657471
],
[
4.279580116271973,
4.6703901290893555,
4.212639808654785
],
[
4.183760166168213,
4.61683988571167,
8.232000350952148
],
[
4.219610214233398,
1.8195600509643555,
2.5782599449157715
],
[
4.240799903869629,
2.2860500812530518,
6.144259929656982
],
[
6.1161298751831055,
4.294069766998291,
6.297959804534912
],
[
8.456870079040527,
4.558010101318359,
4.022709846496582
],
[
6.55502986907959,
6.611509799957275,
3.4485299587249756
],
[
1.617300033569336,
8.314840316772461,
2.100019931793213
],
[
2.1824800968170166,
6.766109943389893,
4.4156999588012695
],
[
0.2576499879360199,
8.78003978729248,
8.028039932250977
],
[
2.3112499713897705,
0.15647999942302704,
6.097070217132568
],
[
7.90487003326416,
4.462530136108398,
7.938920021057129
],
[
5.836100101470947,
7.132410049438477,
0.4784800112247467
],
[
0.06593000143766403,
6.134459972381592,
1.5926599502563477
],
[
0.07242000102996826,
2.4756100177764893,
2.422640085220337
],
[
2.043570041656494,
6.343379974365234,
8.245889663696289
],
[
-0.1212799996137619,
6.295599937438965,
6.092050075531006
],
[
7.124859809875488,
0.3798600137233734,
2.019059896469116
],
[
8.34961986541748,
8.461799621582031,
4.4864702224731445
],
[
2.723870038986206,
4.454370021820068,
2.2092299461364746
],
[
4.325260162353516,
6.701990127563477,
6.423999786376953
],
[
4.630360126495361,
8.749139785766602,
4.336629867553711
],
[
6.250209808349609,
2.5755200386047363,
4.089560031890869
],
[
4.052229881286621,
7.048029899597168,
2.270829916000366
],
[
8.392000198364258,
2.1551899909973145,
5.6857500076293945
],
[
1.9335299730300903,
2.4452099800109863,
0.25407999753952026
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"data.001_set.000_64"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4888070899500796297069424
|
4888070899500796297069424418362289666316721029919538100979337244467956132116259911807995789023691662793535279242872927435467044074151877335272571214487482
| 2025-04-16T20:03:41
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -56.087075
|
[
[
-0.050350326401395695,
0.4090237983120236,
-0.35275974260458914
],
[
0.02526344263884336,
0.44084783658562243,
-0.16618350194515474
],
[
0.20884780113165657,
-0.3060998312297804,
-0.14790001683743798
],
[
-0.6247981084345059,
-0.44565128184308334,
0.21941073856299553
],
[
0.5149153509320799,
0.9119958660793299,
0.35572177003115935
],
[
-0.461119704065055,
-0.21005773137841366,
-0.09099735886202145
],
[
0.06921239630529015,
0.3498165938570738,
-0.009268323563181913
],
[
-0.18089912968244523,
-0.32586355856428495,
0.4083651314128717
],
[
0.25919195127732414,
-0.3772183205676682,
-0.9519636917959043
],
[
0.14560140593725127,
0.013742993151132768,
1.0592813056135468
],
[
0.4143671267277988,
-0.17984773781261656,
0.3334827206263959
],
[
-0.35536113029271754,
0.07601907198026389,
-0.10002054391799686
],
[
0.0712767815054921,
-0.12222336279966094,
-0.1079714417112155
],
[
0.2512709370434721,
-0.6367971909398981,
0.12277532278592294
],
[
-0.371602637405605,
0.331591579495985,
-0.22151583330740063
],
[
0.08418386792822759,
0.07072126449810426,
-0.3504564674327709
]
] |
[
[
-12.91964487792617,
0.2307656322398825,
-0.6130775275226104
],
[
0.2307656322398825,
-7.187311708012126,
0.11623375576830608
],
[
-0.6130775275226104,
0.11623375576830608,
-4.544227894794485
]
] | true
| null | null | null | null | null | 1.10608
| 0.599488
| null |
CO_3086488933022192995253892
|
308648893302219299525389292027333328715445852761267618207299635549842613408389688528042584613159097116967370770580482180077916658815611197498567647998026
|
2883341424289785154095235668853879868031758429305985845521439445293038496490276931913021067111023890170022025689855872847471690009558617893156404481199341
|
[
[
6.034902572631836,
0,
0
],
[
-0.041810598224401474,
4.296520709991455,
0
],
[
0.41754117608070374,
-0.358632355928421,
15.329959869384766
]
] |
[
[
2.907900094985962,
4.088490009307861,
6.124169826507568
],
[
4.607460021972656,
1.8949999809265137,
4.485990047454834
],
[
4.4120402336120605,
2.093719959259033,
7.342569828033447
],
[
5.050970077514648,
1.9731700420379639,
1.3244500160217285
],
[
1.901669979095459,
1.8072500228881836,
1.335860013961792
],
[
1.4439300298690796,
1.9901800155639648,
7.123929977416992
],
[
1.5074399709701538,
2.1511800289154053,
9.895210266113281
],
[
3.11614990234375,
4.197460174560547,
3.1468000411987305
],
[
0.40573999285697937,
4.084780216217041,
0.4380199909210205
],
[
5.995619773864746,
4.069180011749268,
3.0512099266052246
],
[
5.819799900054932,
4.145140171051025,
5.852849960327148
],
[
1.7145700454711914,
2.008690118789673,
4.336450099945068
],
[
3.438080072402954,
4.039639949798584,
0.43130001425743103
],
[
4.605279922485352,
2.35575008392334,
10.092300415039062
],
[
3.1707799434661865,
0.06759999692440033,
9.148489952087402
],
[
6.087890148162842,
0.05657000094652176,
8.866209983825684
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.035_set.000_45"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4888604960849047435957078
|
4888604960849047435957078923198146185308468028391150020147399262949087949061152133415629876316734551432545594557551887223477399659944911611264006171806981
| 2025-04-16T17:11:55
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -40.548125
|
[
[
0.06862981779274627,
-0.07137670969740845,
0.38870722147149206
],
[
0.13694563047699224,
-0.2626022933125399,
-0.12455005533735981
],
[
-0.16118911306162176,
0.22155443423577892,
-0.10766287657786974
],
[
0.34617644814366644,
-0.38750207673937376,
0.005041188085676905
],
[
-0.20351598890001632,
-0.322452978911746,
0.21796819694350147
],
[
-0.08862754334121008,
0.09201264366390056,
-0.16408709967902116
],
[
-0.9905660725455294,
-0.8917852668478494,
0.007790482529509868
],
[
-0.43979852932651997,
0.3210831671374411,
-0.22293217676625338
],
[
0.2609163170411799,
-0.10020143165042218,
-0.03208345219808981
],
[
0.177173079298062,
0.3553282867630012,
-0.27941681196375834
],
[
-0.09929997578981507,
0.16487402564692327,
0.015490816722951294
],
[
0.9931569285898653,
0.8810672236862322,
0.29573455690302214
]
] |
[
[
-22.816578062245913,
1.1372446108548102,
-0.20133143966546285
],
[
1.1372446108548102,
-23.012016330659783,
-0.03738245311785768
],
[
-0.20133143966546285,
-0.03738245311785768,
-23.029836046915044
]
] | true
| null | null | null | null | null | 1.360183
| 0.535416
| null |
CO_8079515551412451674151826
|
807951555141245167415182625290430257025172682616423511415833665740932869916133902649709798372969223589346849587935470212230001284481562901528387277641512
|
6907448416121182648620032026236751427886054792493207562081856043376774239328661974191913505290490681415180902603280718385633977417476503112119169057502095
|
[
[
4.3127007484436035,
0,
0
],
[
0.11704661697149277,
4.1882781982421875,
0
],
[
-0.054349012672901154,
-0.09985880553722382,
15.788997650146484
]
] |
[
[
0.8765599727630615,
3.889930009841919,
2.8754100799560547
],
[
0.986050009727478,
2.6129400730133057,
13.74209976196289
],
[
3.344369888305664,
0.43046000599861145,
13.195699691772461
],
[
0.7185500264167786,
4.069509983062744,
7.6114702224731445
],
[
2.982990026473999,
2.5161099433898926,
15.772859573364258
],
[
2.9564900398254395,
1.692710041999817,
2.840480089187622
],
[
2.223449945449829,
0.12037000060081482,
10.509400367736816
],
[
3.1740400791168213,
1.943429946899414,
7.96914005279541
],
[
0.9783400297164917,
1.6732399463653564,
5.479400157928467
],
[
0.626479983329773,
0.2935599982738495,
0.23634999990463257
],
[
3.183619976043701,
3.5051701068878174,
5.11152982711792
],
[
4.185919761657715,
1.7764999866485596,
10.536700248718262
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.027_set.000_18"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4888327180404100728078317
|
488832718040410072807831748978703408195898623149102827894885716235356960237779448824286208696785131304276258231356136655637094269879721747597649963823110
| 2025-04-16T15:42:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -18.105219
|
[
[
-0.09245499968528748,
0.17306700348854065,
-1.2406519651412964
],
[
0.705489993095398,
-0.3297930061817169,
3.8575780391693115
],
[
0.00812899973243475,
-0.017308000475168228,
0.20680899918079376
],
[
0.06712199747562408,
-0.03917299956083298,
-0.9358109831809998
],
[
-0.7261390089988708,
0.29733800888061523,
-3.140692949295044
],
[
0.03785400092601776,
-0.08412999659776688,
1.2527680397033691
]
] |
[
[
5.299242973327637,
-1.2239359617233276,
1.1195803880691528
],
[
-1.2239359617233276,
5.426198482513428,
-0.5635034441947937
],
[
1.1195803880691528,
-0.5635034441947937,
10.058026313781738
]
] | true
| null | null | null | null | null | 3.935402
| 1.805264
| null |
CO_4033613183999244874773943
|
4033613183999244874773943329197670467426066730076727532338229749443130268082220250437034561900213671145255287849965749774013913393177893628395392632111484
|
11932052109190226980753807258398481909795424811396562279375366436672697072871865837449911771628715942344749804624126342178163642274787721826779651045875292
|
[
[
2.8743889331817627,
0,
0
],
[
1.4371949434280396,
2.4892940521240234,
0
],
[
0,
0,
15.23664379119873
]
] |
[
[
1.653059959411621,
0.7238900065422058,
7.073440074920654
],
[
3.9753899574279785,
2.4290599822998047,
4.458270072937012
],
[
1.569599986076355,
0.9866300225257874,
11.890700340270996
],
[
4.124929904937744,
2.4709599018096924,
0.05019000172615051
],
[
1.4316999912261963,
0.8257099986076355,
2.407910108566284
],
[
0.18007999658584595,
0.03162999823689461,
9.329460144042969
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.036_set.000_75"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4889151088481940817118738
|
4889151088481940817118738374100132767423696563360609322011100037077205018230705302929318700515757241872690308662766772367160425171369689268816988763224036
| 2025-04-16T19:01:02
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -41.390264
|
[
[
0.008773925301671454,
-0.13114197708734343,
-0.2336427270131455
],
[
0.07861236782847118,
0.128641889908566,
0.19244567211062125
],
[
-0.1359380012380449,
0.20485967320068804,
-0.08051719160975829
],
[
0.008034164273826104,
0.06383774422896615,
-0.5148186712609357
],
[
0.2598417090651064,
-0.0016013902914516452,
0.1406650756140747
],
[
0.18054688598714258,
-0.17892330014447894,
0.21038396382155833
],
[
-0.016549175483743232,
-0.09482853960497546,
0.12624144411824287
],
[
0.48368808955032044,
-0.24169851965632702,
-0.8244587066498426
],
[
-0.41136624959970297,
-0.18786455016438283,
0.7008919882875477
],
[
-0.19688641050808156,
0.24772013058410322,
0.08262513902236682
],
[
0.015701986876437417,
0.21694618563671184,
-0.009969295040288581
],
[
-0.27445925875861643,
-0.02594934243435181,
0.210154299526781
]
] |
[
[
-19.098233677519268,
-0.11297776473008142,
-0.7290556979857852
],
[
-0.11297776473008142,
-19.612015074309255,
-0.6968751652107763
],
[
-0.7290556979857852,
-0.6968751652107763,
-17.790530502931283
]
] | true
| null | null | null | null | null | 0.985954
| 0.398815
| null |
CO_8737635505850292281686906
|
8737635505850292281686906162674619213544977834054499705188044206811899847399155603578930894163348604142952189014447381204293879752652240764707666000485679
|
2702618074990012016213890051787294866671950604071385749845915592951959083880227369721824766395173629236048122910382363978708185000275098357204904749130769
|
[
[
4.312990665435791,
0,
0
],
[
0.01735827326774597,
4.394375324249268,
0
],
[
0.38153666257858276,
-0.4054136872291565,
14.437074661254883
]
] |
[
[
4.401279926300049,
4.076330184936523,
4.575069904327393
],
[
4.661499977111816,
-0.26144999265670776,
14.190509796142578
],
[
2.624269962310791,
1.8540199995040894,
8.850179672241211
],
[
2.2201199531555176,
1.8850200176239014,
4.618410110473633
],
[
4.4170098304748535,
2.210890054702759,
11.013500213623047
],
[
4.308469772338867,
2.2370200157165527,
2.272020101547241
],
[
2.816459894180298,
1.9804199934005737,
14.308759689331055
],
[
2.2535400390625,
-0.05900000035762787,
6.835080146789551
],
[
0.24192999303340912,
4.004489898681641,
8.47743034362793
],
[
2.3895699977874756,
4.273920059204102,
2.0722899436950684
],
[
4.418000221252441,
1.8439899682998657,
6.488699913024902
],
[
2.3669800758361816,
4.083390235900879,
10.554900169372559
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.025_set.000_15"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4889403565020692326185643
|
4889403565020692326185643925585687795340709130250162119610454267135204040036705935815582490781467426640910865590100660234150991111095275044965152928599905
| 2025-04-16T20:59:49
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -57.658855
|
[
[
-0.9082245376580403,
3.2329137104265713,
-0.3951506997514339
],
[
-0.161944788346209,
0.2576626848646778,
-0.34475427736577846
],
[
0.8689680002217448,
0.5073555227327438,
-1.6377103931827777
],
[
1.1109294136860832,
-0.14730683860296473,
-0.7243950722734427
],
[
-0.29875489233819363,
-1.2590642820330922,
0.9037882502580004
],
[
-0.1544391973999008,
0.3327087442368635,
0.09173106029017691
],
[
-0.8462268585867656,
-2.783792458476273,
0.7056833341711504
],
[
1.3246560318273315,
0.19022342161403605,
-0.1900138193570221
],
[
0.8838001176995133,
-1.226845104973066,
0.8741571316650113
],
[
0.2729543631342797,
0.6140802805198137,
0.34669164522666995
],
[
-0.4428485238132154,
-0.3926347297168564,
-1.151610700450972
],
[
-0.510322202921365,
-0.45107202213831565,
0.3541161827930866
],
[
0.5206828415068937,
0.4489963534067982,
-0.11790157287900889
],
[
-0.9602370936850348,
0.356545142289372,
-0.7329104103637372
],
[
-1.5712755700395877,
0.6007617121585024,
0.34621038231816814
],
[
0.8722828892618872,
-0.28053121243682666,
1.6720689756657217
]
] |
[
[
-2.173387994328287,
-3.216054107541778,
-0.867655516902653
],
[
-3.216054107541778,
1.2084405775784628,
-1.9456986779743186
],
[
-0.867655516902653,
-1.9456986779743186,
-1.5387209810393365
]
] | true
| null | null | null | null | null | 3.381235
| 1.47163
| null |
CO_1855992809868540003322209
|
1855992809868540003322209154582052747587579507360358873396774489395601320324022157961615097544666149781921551298870645257899736184909468042742847719779728
|
12618442450506112945453457867399036862161958276087541143132048835925351496093628224539181342534055343312012552910356751599608237782550908974300319894063458
|
[
[
6.730482578277588,
0,
0
],
[
0.14566466212272644,
6.8284592628479,
0
],
[
0.10669665038585663,
-0.04123285785317421,
6.857524394989014
]
] |
[
[
0.5967699885368347,
2.5234899520874023,
3.5799999237060547
],
[
0.23646999895572662,
3.339560031890869,
0.07635000348091125
],
[
3.0134201049804688,
6.159900188446045,
6.846039772033691
],
[
2.1350700855255127,
1.7922199964523315,
1.5830999612808228
],
[
1.415719985961914,
5.135300159454346,
1.799880027770996
],
[
3.4045701026916504,
6.590579986572266,
3.9456100463867188
],
[
0.08352000266313553,
0.14587999880313873,
3.2789599895477295
],
[
4.7621002197265625,
5.686299800872803,
1.806920051574707
],
[
4.80879020690918,
2.1035499572753906,
4.5808000564575195
],
[
1.2779200077056885,
4.822929859161377,
4.788129806518555
],
[
0.1763100028038025,
0.17855000495910645,
0.08524999767541885
],
[
3.987190008163452,
3.5064499378204346,
0.12880000472068787
],
[
5.299429893493652,
5.092800140380859,
5.251399993896484
],
[
3.4783198833465576,
3.8013699054718018,
3.2464499473571777
],
[
5.4373297691345215,
1.7000000476837158,
1.6070599555969238
],
[
2.181180000305176,
1.7802599668502808,
5.4091901779174805
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.017_set.000_41"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4875062829918716967899401
|
4875062829918716967899401113749438232204142785156861976831154624366499345813298212490595448464904089173563315186305583256418932751464584697488112045171052
| 2025-04-16T21:13:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -45.054854
|
[
[
0.587005275719235,
0.3758643677825967,
-0.030595364550569687
],
[
0.7539271162538185,
0.12998294675350536,
0.3054994574661436
],
[
0.6427417276807862,
0.6760916374272122,
1.6078804150592543
],
[
1.5466343586454399,
0.6345667248245441,
-1.1484081217472533
],
[
-0.894362118804755,
-0.03522174709716015,
0.6014639859830715
],
[
-0.6947734179462878,
-2.034593927772706,
1.9031224048563875
],
[
-0.34533324932269815,
-0.31343429305459103,
1.4184631736321367
],
[
-1.057568182495494,
0.2274978550563701,
-0.7778767569422325
],
[
-0.3356898157050186,
-0.6988296325605193,
-1.2426850415014294
],
[
-0.15174880210154876,
1.2814642543810948,
-2.707737003031041
],
[
-0.0818548540996947,
-0.4971013732069438,
0.9775110612983233
],
[
0.031021957985264276,
0.2537141672179428,
-0.9066372121450009
]
] |
[
[
11.830385582802334,
-0.5616418826596529,
0.09986487417507661
],
[
-0.5616418826596529,
15.631984192192592,
-2.330566041848825
],
[
0.09986487417507661,
-2.330566041848825,
13.729741982738796
]
] | true
| null | null | null | null | null | 2.999503
| 1.557472
| null |
CO_7532814428733202340619778
|
7532814428733202340619778464998273304344469043764382004357979150592964196013172198737983163566061981730957867170256830866010665788719682539938097711003451
|
4500221337867558860178235758095388593443054511224200010881552589245002835527184929925385894795810835246987480749836046112453450847759074265771600039583695
|
[
[
4.034756660461426,
0,
0
],
[
0.05879199132323265,
3.8667502403259277,
0
],
[
-0.04657786339521408,
0.08585326373577118,
12.87498950958252
]
] |
[
[
3.9779300689697266,
0.0805400013923645,
4.042019844055176
],
[
3.8605198860168457,
2.081249952316284,
10.123100280761719
],
[
2.0233700275421143,
1.8705999851226807,
12.247200012207031
],
[
1.8083200454711914,
0.05713000148534775,
6.089710235595703
],
[
0.15786999464035034,
3.8081700801849365,
12.462699890136719
],
[
2.0993399620056152,
2.1073100566864014,
3.8738300800323486
],
[
2.016279935836792,
2.1215898990631104,
8.012840270996094
],
[
4.02977991104126,
2.0125300884246826,
6.07181978225708
],
[
1.8895599842071533,
0.14979000389575958,
10.317999839782715
],
[
2.2420499324798584,
3.681730031967163,
1.9545700550079346
],
[
3.961090087890625,
0.20544999837875366,
8.073180198669434
],
[
0.17962999641895294,
1.7184799909591675,
1.8379900455474854
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.025_set.000_20"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4874801190835659260468272
|
4874801190835659260468272146328067760885420205783727703047688898979096701870985438429131570522490490646551252191604149992076321164611826046610074376281154
| 2025-04-16T21:27:46
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -32.931877
|
[
[
-0.16621600091457367,
-0.2113559991121292,
-0.5798429846763611
],
[
-0.14884699881076813,
0.5292270183563232,
0.696923017501831
],
[
-0.10566200315952301,
-0.4983609914779663,
-0.7595549821853638
],
[
0.11855500191450119,
0.4912729859352112,
0.189410999417305
],
[
-1.8001229763031006,
0.3127889931201935,
-1.4532619714736938
],
[
0.2327899932861328,
-0.37964698672294617,
0.17695599794387817
],
[
-0.007211000192910433,
0.10791700333356857,
-0.14622800052165985
],
[
-0.43511199951171875,
0.8216469883918762,
0.05250199884176254
],
[
0.7874270081520081,
-0.2938089966773987,
-0.893339991569519
],
[
1.2836849689483643,
-0.5864880084991455,
1.6941009759902954
],
[
-0.024548999965190887,
-0.41914498805999756,
0.6582750082015991
],
[
0.26526400446891785,
0.12595100700855255,
0.36406099796295166
]
] |
[
[
-13.257946968078613,
-1.616071343421936,
1.402540922164917
],
[
-1.616071343421936,
-13.300082206726074,
-0.14523915946483612
],
[
1.402540922164917,
-0.14523915946483612,
-12.557562828063965
]
] | true
| null | null | null | null | null | 2.334577
| 0.965665
| null |
CO_4836770998246662155340443
|
483677099824666215534044360603134818572444362499337166103977016939997153086040402446123593496975224585529259648345217190606204986714477822588462739274811
|
12688642727885867642578857346762072275749614244764724002312521601190417756495960839820769211190187375756658944355119625578084416539674481431125987296134522
|
[
[
4.15329647064209,
0,
0
],
[
0.06982620060443878,
4.18971586227417,
0
],
[
0.47789105772972107,
0.1299714297056198,
16.790708541870117
]
] |
[
[
2.754960060119629,
3.359189987182617,
6.665359973907471
],
[
1.4203100204467773,
3.1738500595092773,
4.0725297927856445
],
[
3.63700008392334,
2.1069300174713135,
11.71030044555664
],
[
0.5833100080490112,
0.9963499903678894,
6.804490089416504
],
[
1.8510099649429321,
2.025049924850464,
1.6746400594711304
],
[
1.8320499658584595,
3.0110199451446533,
15.858799934387207
],
[
0.5327500104904175,
4.095849990844727,
9.912670135498047
],
[
4.422430038452148,
0.7091799974441528,
14.737299919128418
],
[
3.490910053253174,
4.086209774017334,
1.0763499736785889
],
[
3.506089925765991,
1.252959966659546,
3.454469919204712
],
[
2.6292500495910645,
1.990820050239563,
8.95890998840332
],
[
1.52606999874115,
3.2782199382781982,
12.931400299072266
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.027_set.000_90"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4874682600875524550149541
|
487468260087552455014954192241491383814814823791711691152732237174117699806599238227105763834874942990249418509706644889559545181228314630292741713450817
| 2025-04-16T17:44:41
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -50.549145
|
[
[
0.3019169867038727,
-0.5475729703903198,
-0.41978099942207336
],
[
0.5105400085449219,
0.6208810210227966,
0.3814780116081238
],
[
-0.10294400155544281,
-0.5297769904136658,
-0.19399499893188477
],
[
-0.45511800050735474,
0.43649500608444214,
0.150750994682312
],
[
0.015112999826669693,
-0.20598499476909637,
-0.41021600365638733
],
[
0.04644700139760971,
0.4733169972896576,
0.0421300008893013
],
[
-0.38712701201438904,
0.03311900049448013,
-0.03322000056505203
],
[
-0.3954020142555237,
0.1728000044822693,
0.5184770226478577
],
[
-0.18688000738620758,
0.14755000174045563,
0.08700499683618546
],
[
-0.0633540004491806,
-0.3047409951686859,
-0.2727909982204437
],
[
0.01431300025433302,
0.6509510278701782,
-0.09105899930000305
],
[
-0.10016600042581558,
0.15731200575828552,
-0.4927949905395508
],
[
0.677918016910553,
0.2110549956560135,
0.5553299784660339
],
[
0.09772499650716782,
-0.6157820224761963,
0.18842700123786926
],
[
-0.33351999521255493,
-0.0437919981777668,
-0.0983550027012825
],
[
0.36053699254989624,
-0.6558319926261902,
0.08861599862575531
]
] |
[
[
0.8229947686195374,
0.548970639705658,
1.5196470022201538
],
[
0.548970639705658,
-1.0228948593139648,
0.2001567929983139
],
[
1.5196470022201538,
0.2001567929983139,
1.8648905754089355
]
] | true
| null | null | null | null | null | 0.901392
| 0.58591
| null |
CO_6258241645020508626413459
|
6258241645020508626413459448133572546204196798836458924757021921304408776922386982073497035835951043309884834290962358184871966467828705374896786062796262
|
801153695563006958238181432229341745345766938767252508423160974609570586777958506530874517159032704682884779401518335101043782913603180673459999656533569
|
[
[
6.80402946472168,
0,
0
],
[
-0.10613242536783218,
6.59013557434082,
0
],
[
-0.15009121596813202,
0.06379877775907516,
6.55210018157959
]
] |
[
[
3.109299898147583,
3.4663500785827637,
3.5273098945617676
],
[
1.2201800346374512,
4.799369812011719,
5.009479999542236
],
[
0.1979999989271164,
0.19070999324321747,
3.1852400302886963
],
[
4.9626898765563965,
1.4767099618911743,
1.7384999990463257
],
[
4.833179950714111,
5.1450700759887695,
1.871649980545044
],
[
1.7239999771118164,
4.811009883880615,
1.472309947013855
],
[
3.529010057449341,
3.4529199600219727,
6.485350131988525
],
[
5.215980052947998,
4.973800182342529,
4.607830047607422
],
[
6.519659996032715,
3.291330099105835,
0.1740500032901764
],
[
3.124229907989502,
0.12103000283241272,
3.480449914932251
],
[
1.4584399461746216,
1.7074099779129028,
5.098299980163574
],
[
5.050479888916016,
1.672950029373169,
4.878049850463867
],
[
1.700659990310669,
1.6827600002288818,
1.3550200462341309
],
[
6.566249847412109,
6.583330154418945,
0.03601999953389168
],
[
0.03711999952793121,
3.1847000122070312,
3.085710048675537
],
[
3.243269920349121,
0.07444000244140625,
6.409200191497803
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.016_set.000_83"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4883186799369585455022066
|
4883186799369585455022066981922800481333673272522147450435343938480292707247579767019133335801123395110320228351611207251776067174189241162907532544354964
| 2025-04-16T21:52:07
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -55.515634
|
[
[
0.01696762740660554,
0.03176449203579857,
0.03169105997553269
],
[
0.010371997758014671,
0.015834999731464343,
0.02464134860948093
],
[
-0.016773495895396617,
-0.03160819238556835,
-0.0070696844723987405
],
[
0.0030731792259528663,
-0.01280116003289891,
0.024470333365821217
],
[
-0.011374107484962967,
-0.005634053196705095,
0.014992939864523581
],
[
-0.019980672440650337,
-0.04065433766808545,
0.007198856483411885
],
[
0.04134443911682399,
-0.005099874129605336,
-0.012831214370466328
],
[
-0.01859563762053574,
-0.0012728384908112563,
-0.025756086030832907
],
[
-0.013917289262733754,
0.010900582676693667,
0.003286663599290184
],
[
0.01909184188738105,
0.0012051190743211423,
0.003189179257124289
],
[
-0.010077965436212501,
0.039149442796888395,
0.003220301161214184
],
[
-0.007745908035644228,
0.007681281664212826,
0.03144385103648854
],
[
0.025932272703698245,
0.011406013836940475,
-0.025520677337275186
],
[
0.01873874998730496,
-0.01918450723880789,
-0.03825649687873065
],
[
-0.015739651203991078,
-0.005257161601669504,
-0.03285847805404947
],
[
-0.021157382238323884,
0.003507195707749119,
-0.00200789854998153
]
] |
[
[
-38.82770443035531,
0.01839132316306016,
0.04110265480599879
],
[
0.01839132316306016,
-38.831167413767204,
0.019825111288803078
],
[
0.04110265480599879,
0.019825111288803078,
-38.83262242494176
]
] | true
| null | null | null | null | null | 0.047971
| 0.033663
| null |
CO_7851987914402301623395025
|
7851987914402301623395025448515214600946523517715899898390513695779922308561157253491329691185531004198942823430259652752671690569151622689550686738887192
|
10690498682693476456237643512003619557472974774750741306986740538352346059084110669153196956152862648957856605754899657100796130024914995309549994673589061
|
[
[
7.154399871826172,
0,
0
],
[
0,
7.154399871826172,
0
],
[
0,
0,
7.154399871826172
]
] |
[
[
0.0020099999383091927,
7.126880168914795,
3.564419984817505
],
[
5.3289899826049805,
1.7967400550842285,
1.7503299713134766
],
[
3.6331698894500732,
0.03217000141739845,
0.01947999931871891
],
[
1.7788000106811523,
5.374040126800537,
5.3153300285339355
],
[
1.7847199440002441,
1.7604700326919556,
1.7996699810028076
],
[
7.123779773712158,
3.5917398929595947,
3.5982398986816406
],
[
7.143919944763184,
0.004120000172406435,
0.03474999964237213
],
[
5.393959999084473,
5.353449821472168,
1.8291599750518799
],
[
3.6041500568389893,
0.007569999899715185,
3.588740110397339
],
[
0.014750000089406967,
3.5785300731658936,
0.010619999840855598
],
[
3.6027400493621826,
3.566770076751709,
7.114659786224365
],
[
5.347539901733398,
5.381830215454102,
5.354909896850586
],
[
5.36398983001709,
1.7961100339889526,
5.353600025177002
],
[
1.7761600017547607,
5.353409767150879,
1.7854199409484863
],
[
3.5422799587249756,
3.588330030441284,
3.575939893722534
],
[
1.7942500114440918,
1.7686400413513184,
5.3855299949646
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_218"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4883152637198488598542414
|
4883152637198488598542414787227110470391982137226856846238670798076414336594529437598291225926332880628574159571052171995392974918618434213826813892069658
| 2025-04-16T16:32:54
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -63.332774
|
[
[
-0.5607202808896503,
0.4498855788520651,
0.03390928202089291
],
[
0.18441048033852142,
0.2094802827412664,
-0.5056181645335087
],
[
0.29275288105881175,
0.34426190781752686,
-0.6076164206488818
],
[
-0.24807142881438987,
0.09695089556350729,
-0.2657448553005049
],
[
-0.3107744821761617,
0.8153117293828492,
-0.2857350239943584
],
[
-0.20990920696084595,
-0.6002962462050002,
-0.5595079946935698
],
[
0.9529788094634302,
-0.3230808439880997,
0.12160198704106129
],
[
0.13769580474176835,
0.6173500332580565,
0.27595149076463593
],
[
0.48948900692837866,
0.5643667855035956,
0.1563087124349028
],
[
0.582047391628929,
0.04212351227077424,
-0.33728684532328385
],
[
-0.09027159679061507,
-0.38211395002748033,
-0.20079148501208796
],
[
-0.20702379145098174,
-0.1743956829544643,
0.9979454008249518
],
[
0.24842279372199993,
-0.31239577626678067,
-0.10253148408148527
],
[
-0.35622561837610056,
0.49927084690219775,
-0.2927383245204563
],
[
0.15662133287126073,
-0.027479780950038318,
-0.02840743367297489
],
[
0.5676780234483887,
-1.3960327194212683,
0.44582644645006125
],
[
0.015616887996551183,
-0.3190639801726735,
0.2441102535088103
],
[
0.06860352292907874,
0.5931151462158922,
-0.06338254985743792
],
[
0.6225345282971955,
0.22642037773816323,
0.9265211176205834
],
[
-0.5516986950081719,
-0.7237529135409506,
0.5685107983585006
],
[
0.18159836619941244,
-0.004802135985707608,
-0.15709097648563977
],
[
-0.7364858406122288,
-0.5933834123400891,
0.5747701520081772
],
[
0.08704014341634178,
-0.2808166432829807,
-0.5904194258030128
],
[
-0.23491068068009371,
-0.2928905756967714,
-0.3223421565490995
],
[
-0.16698758700499217,
0.14238057866478024,
0.6334365112973787
],
[
-0.22210471159956877,
-0.44015379169876756,
0.3822210216719886
],
[
-0.04568121493079078,
0.9257042985692396,
-0.4993740033397914
],
[
-0.6687875578019593,
-0.429776292727055,
-0.12040207781459257
],
[
0.0904413391539652,
-0.07972155039607615,
-0.11975761042935328
],
[
0.5523933968200204,
0.12728826510668553,
-0.2535090461437256
],
[
-0.1147385572302775,
0.1992608411425773,
-0.4408532168327921
],
[
-0.505912449912588,
0.5269822467522425,
0.3919959936777734
]
] |
[
[
408.22547642603297,
7.2206013000098475,
7.108560621578668
],
[
7.2206013000098475,
412.9144276928557,
-11.186038658929975
],
[
7.108560621578668,
-11.186038658929975,
397.7234385329577
]
] | true
| null | null | null | null | null | 1.5716
| 0.706895
| null |
CO_9598329932499407463994275
|
9598329932499407463994275211803442550789637066340113579448161538384269547556893934048765743490760849964753969867938310762262109296917600399283406978189176
|
13074753947906246923144344382743995796091993497203196187509148909688510588009723688599249540760121292297693455363708058109483008982245688555111616508547507
|
[
[
7.233554840087891,
0,
0
],
[
-0.06002616882324219,
7.1103339195251465,
0
],
[
-0.09790205955505371,
0.13228394091129303,
7.39267635345459
]
] |
[
[
1.7241400480270386,
7.13955020904541,
1.8492000102996826
],
[
3.57463002204895,
1.8019299507141113,
1.8658299446105957
],
[
3.488490104675293,
5.422070026397705,
5.556210041046143
],
[
3.5370700359344482,
1.8735300302505493,
5.543360233306885
],
[
5.337049961090088,
5.378960132598877,
3.696810007095337
],
[
1.6945699453353882,
3.668139934539795,
5.549900054931641
],
[
7.12716007232666,
3.6232099533081055,
3.698050022125244
],
[
5.405149936676025,
1.7609000205993652,
0.0008099999977275729
],
[
7.1270599365234375,
1.8719799518585205,
5.539259910583496
],
[
1.7279599905014038,
0.11450999975204468,
5.543190002441406
],
[
5.283229827880859,
7.208590030670166,
5.549439907073975
],
[
-0.08399000018835068,
0.13999000191688538,
7.373380184173584
],
[
1.702720046043396,
5.406330108642578,
3.7064199447631836
],
[
3.5467801094055176,
3.617069959640503,
3.699039936065674
],
[
7.202439785003662,
3.549799919128418,
0.001979999942705035
],
[
3.5340700149536133,
5.395989894866943,
1.83010995388031
],
[
1.7482800483703613,
1.8568400144577026,
3.698040008544922
],
[
3.460659980773926,
7.2364501953125,
7.391510009765625
],
[
3.4780900478363037,
3.6743900775909424,
7.373600006103516
],
[
5.335659980773926,
3.6694400310516357,
5.537209987640381
],
[
7.112539768218994,
5.43966007232666,
5.552279949188232
],
[
1.6792199611663818,
5.4812798500061035,
7.376259803771973
],
[
7.1803297996521,
0.07333999872207642,
3.712430000305176
],
[
-0.02996000088751316,
1.8179700374603271,
1.8588500022888184
],
[
5.290999889373779,
5.45980978012085,
7.376780033111572
],
[
1.7030999660491943,
1.92385995388031,
7.384490013122559
],
[
-0.06094999983906746,
5.345829963684082,
1.8533799648284912
],
[
5.3686299324035645,
3.59771990776062,
1.835819959640503
],
[
5.361609935760498,
7.136829853057861,
1.8472900390625
],
[
1.7508599758148193,
3.595639944076538,
1.8570599555969238
],
[
5.356629848480225,
1.8330800533294678,
3.7017500400543213
],
[
3.525239944458008,
7.146200180053711,
3.690160036087036
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_349"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4883633408331591890262047
|
4883633408331591890262047204306120681279968873368083042311567169820509296516073750210340517234620085976494025077266778267323179511954199658625599964191616
| 2025-04-16T21:43:25
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -16.303286
|
[
[
-2.8405709266662598,
-1.5207300186157227,
-7.905501842498779
],
[
-0.02715199999511242,
-0.1349470019340515,
0.32226699590682983
],
[
2.800766944885254,
1.4544930458068848,
8.207928657531738
],
[
-0.40740901231765747,
0.23851899802684784,
-0.6166960000991821
],
[
0.054308000952005386,
0.02763799950480461,
-0.8906300067901611
],
[
0.420058012008667,
-0.06497199833393097,
0.8826320171356201
]
] |
[
[
18.524770736694336,
1.7049493789672852,
4.769521713256836
],
[
1.7049493789672852,
16.855348587036133,
1.768679141998291
],
[
4.769521713256836,
1.768679141998291,
32.97371292114258
]
] | true
| null | null | null | null | null | 8.793744
| 3.388346
| null |
CO_4429341739230890413021979
|
4429341739230890413021979071411072358214184067695079871552816736363166399265396442754899575030923684980090658356173733847691138316931713542587934751262645
|
9871800760044964671726621228251338070213038265778241598989356018277087926199464362757669842155599795794720918094766262219841680938219833329316981018717968
|
[
[
2.9273784160614014,
0,
0
],
[
1.5276082754135132,
2.4775826930999756,
0
],
[
-0.2552521824836731,
0.035755351185798645,
13.02736759185791
]
] |
[
[
0.061420001089572906,
0.13562999665737152,
5.113239765167236
],
[
-0.1257299929857254,
0.10668999701738358,
9.140800476074219
],
[
1.2376999855041504,
0.8464499711990356,
6.909130096435547
],
[
1.4027999639511108,
0.8073800206184387,
11.39840030670166
],
[
1.4311200380325317,
0.8257799744606018,
2.915760040283203
],
[
4.194829940795898,
2.3331000804901123,
0.5999699831008911
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.039_set.000_36"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4905512448486977226271499
|
490551244848697722627149950891229483783010324024012358835228681210013929525496672947591279979126624820313382972118594890884395681170710212928883479268926
| 2025-04-16T17:02:50
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -49.894165
|
[
[
-0.01592399924993515,
-0.08517999947071075,
-0.01701599918305874
],
[
0.0024759999942034483,
-0.027786999940872192,
0.044631000608205795
],
[
-0.038359999656677246,
-0.03276899829506874,
-0.04698700085282326
],
[
-0.00016500000492669642,
0.06062500178813934,
0.028999000787734985
],
[
-0.03305500000715256,
-0.030494999140501022,
0.001424000016413629
],
[
0.0025599999353289604,
0.024877000600099564,
0.05788299813866615
],
[
-0.00812700018286705,
0.021595999598503113,
0.029015999287366867
],
[
-0.0001140000022132881,
0.019525999203324318,
-0.021859999746084213
],
[
0.03540999814867973,
-0.0008999999845400453,
0.005934999790042639
],
[
0.03130900114774704,
0.0623060017824173,
0.01761299930512905
],
[
-0.015045000240206718,
-0.036538999527692795,
-0.033188000321388245
],
[
-0.048854000866413116,
0.012582999654114246,
-0.04819900169968605
],
[
0.06938300281763077,
-0.022007999941706657,
-0.0180479995906353
],
[
0.02538900077342987,
0.03388199955224991,
0.007559000048786402
],
[
0.001382000045850873,
0.041777998208999634,
0.0046709999442100525
],
[
-0.008227000012993813,
-0.0414079986512661,
-0.012438000179827213
]
] |
[
[
-21.1483211517334,
0.5683712363243103,
0.6842157244682312
],
[
0.5683712363243103,
-21.40996551513672,
1.0199376344680786
],
[
0.6842157244682312,
1.0199376344680786,
-21.76906967163086
]
] | true
| null | null | null | null | null | 0.088311
| 0.055301
| null |
CO_8840312737998752744289077
|
8840312737998752744289077890883404192875441215558159681519070222137625492374367525811006873103785437740254499018767307107262494625899027308000917195627789
|
9296531919589311289977208454983200473147088250561839208374899673722939664523353175977770080509912578939678696663230364846555944866358149117202496502859702
|
[
[
7.005202293395996,
0,
0
],
[
-0.06996157765388489,
6.830527305603027,
0
],
[
-0.08968017250299454,
-0.1512012630701065,
6.726181507110596
]
] |
[
[
1.6324100494384766,
5.023200035095215,
5.0433502197265625
],
[
5.164589881896973,
1.6011300086975098,
5.026319980621338
],
[
3.482100009918213,
3.4256300926208496,
0.010579999536275864
],
[
3.425990104675293,
3.3230700492858887,
3.3570899963378906
],
[
1.6833399534225464,
5.080810070037842,
1.6857600212097168
],
[
5.181529998779297,
5.0871901512146,
1.6707600355148315
],
[
1.6675599813461304,
1.598479986190796,
5.050849914550781
],
[
-0.11451999843120575,
6.74478006362915,
3.3696200847625732
],
[
3.3811399936676025,
6.753389835357666,
3.360219955444336
],
[
3.33420991897583,
6.662670135498047,
6.720940113067627
],
[
5.134280204772949,
5.025219917297363,
5.0447998046875
],
[
1.7257699966430664,
1.6603100299835205,
1.6898900270462036
],
[
6.945079803466797,
3.4197700023651123,
0.005630000028759241
],
[
6.924310207366943,
3.332350015640259,
3.3627099990844727
],
[
-0.0634400025010109,
6.826980113983154,
0.0028299998957663774
],
[
5.218259811401367,
1.665410041809082,
1.6803799867630005
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_67"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4905351810705618543653381
|
4905351810705618543653381797835470139286861093507268684536512983379389025825590068411276655791170410275044901070443016169095610842178922294555320378456412
| 2025-04-16T15:45:08
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -36.536367
|
[
[
0.09705643792415158,
0.2765747276805738,
-0.4640817514967115
],
[
0.17991206202212756,
-0.33856289280215357,
-0.07626968741762669
],
[
0.05257731027212845,
0.08560628685329474,
0.5697975021918188
],
[
1.7706429620312047,
0.400738618483388,
0.9419642603428069
],
[
-0.27908495770101094,
0.5970215674907472,
-0.1365207468747957
],
[
-0.536385718521836,
-0.08000453180394994,
-0.39130677600067637
],
[
-0.6695990098899802,
-0.5550748029280612,
-1.2036569196602918
],
[
-0.8810025491310168,
-0.3646919579290329,
0.6393750511293437
],
[
-0.24680135278243767,
-0.7822461545162727,
-0.12650277725924375
],
[
-0.09092784243980317,
0.5112701544111297,
0.7644170151708696
],
[
0.13268810844300222,
0.538512145192865,
0.046159625668629814
],
[
0.47092345779775163,
-0.2891431862095581,
-0.5633737154599324
]
] |
[
[
-19.206731929017835,
0.6267732189453888,
0.12683462517102734
],
[
0.6267732189453888,
-19.06010170090403,
0.2310860560526746
],
[
0.12683462517102734,
0.2310860560526746,
-16.86962603904098
]
] | true
| null | null | null | null | null | 2.045254
| 0.886519
| null |
CO_1157239691601326334815270
|
11572396916013263348152702499333560703209817751513498404460609774962912949391605905451200546396180379327533313012398116438572342339811611387722714339928477
|
6395348407202169767462041780401540902197135051039135009703459891171391555147522535971293990400379992637007879799834754426267059968507529765078036951913763
|
[
[
4.218179702758789,
0,
0
],
[
0.09075312316417694,
4.4124040603637695,
0
],
[
0.16857841610908508,
0.1035468578338623,
18.104524612426758
]
] |
[
[
1.633430004119873,
0.9303699731826782,
6.642079830169678
],
[
0.5705400109291077,
4.368740081787109,
14.42549991607666
],
[
3.2677199840545654,
0.8493599891662598,
10.156299591064453
],
[
2.091200113296509,
2.65408992767334,
0.23920999467372894
],
[
4.434840202331543,
4.2487897872924805,
17.397199630737305
],
[
3.512209892272949,
1.012760043144226,
4.431529998779297
],
[
1.4269200563430786,
2.039560079574585,
16.031999588012695
],
[
0.25051000714302063,
1.609820008277893,
1.732759952545166
],
[
1.8490899801254272,
3.7163000106811523,
8.714909553527832
],
[
4.106460094451904,
3.029629945755005,
6.1137800216674805
],
[
2.605600118637085,
3.529560089111328,
12.445699691772461
],
[
1.1489100456237793,
3.484570026397705,
3.7392899990081787
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.025_set.000_36"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4899621498267806257031709
|
4899621498267806257031709381129884826846239778285762202883451469452187036534398121979607844550116221570622576939051672208984330397908678771431429948204869
| 2025-04-16T16:20:57
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -29.277281
|
[
[
-0.8254380226135254,
-0.1727840006351471,
-0.8086389899253845
],
[
1.5404629707336426,
-0.9785130023956299,
3.4171900749206543
],
[
2.0172810554504395,
0.07372500002384186,
3.6108601093292236
],
[
0.2921079993247986,
-0.21235600113868713,
-2.177122116088867
],
[
0.17356599867343903,
-0.4949690103530884,
0.7341529726982117
],
[
0.014712000265717506,
0.9579669833183289,
-3.901357889175415
],
[
-4.671121120452881,
1.0943219661712646,
3.09094500541687
],
[
0.8121449947357178,
-0.23148299753665924,
-0.6042230129241943
],
[
0.026378000155091286,
0.6295779943466187,
-3.680915117263794
],
[
-1.3680230379104614,
-0.3481549918651581,
3.006282091140747
],
[
0.06454499810934067,
0.9386879801750183,
2.2533280849456787
],
[
1.9233829975128174,
-1.256019949913025,
-4.940502166748047
]
] |
[
[
72.05990600585938,
-0.34545719623565674,
-1.4950332641601562
],
[
-0.34545719623565674,
71.16958618164062,
0.22024406492710114
],
[
-1.4950332641601562,
0.22024406492710114,
68.95625305175781
]
] | true
| null | null | null | null | null | 5.707088
| 3.166421
| null |
CO_1067894644991573448162198
|
10678946449915734481621982755390052146870411619276816449140366364255534737316654645573519822904164460685839442241974904416257126497777185807434844765704658
|
5389755673254301227251835489158890424259670904957566148664877729251838316795574099348084641139641147843114432693817357290760506695115085337799448124264595
|
[
[
4.065000057220459,
0,
0
],
[
0,
4.065000057220459,
0
],
[
0,
0,
10.66450023651123
]
] |
[
[
2.1006898880004883,
2.0743000507354736,
0.7646499872207642
],
[
4.0448198318481445,
2.113719940185547,
5.821979999542236
],
[
4.042799949645996,
0.019050000235438347,
7.445529937744141
],
[
1.9800399541854858,
4.038650035858154,
2.666670083999634
],
[
1.9717299938201904,
0.01947000063955784,
9.415379524230957
],
[
4.043099880218506,
2.0303499698638916,
2.78164005279541
],
[
2.1725800037384033,
3.976249933242798,
5.829279899597168
],
[
3.976989984512329,
0.04439999908208847,
0.7457200288772583
],
[
2.005690097808838,
1.9510899782180786,
4.3926801681518555
],
[
2.0831799507141113,
2.005889892578125,
7.458920001983643
],
[
0.013790000230073929,
1.9646799564361572,
9.237139701843262
],
[
0.019600000232458115,
0.08714000135660172,
4.427390098571777
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_0"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4900531464529287414183720
|
4900531464529287414183720330529780021810332252538992704775798051915685559048144162262555407047091282530339823136992005436038897198761331611745545046262877
| 2025-04-16T16:04:01
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -29.489687
|
[
[
-1.051095962524414,
-2.7773520946502686,
-3.301119089126587
],
[
-0.4180169999599457,
-0.9819700121879578,
-1.2575730085372925
],
[
0.5426110029220581,
2.4603209495544434,
1.5898170471191406
],
[
2.1197071075439453,
0.2744010090827942,
1.6546809673309326
],
[
-0.28682300448417664,
0.2222689986228943,
2.640681028366089
],
[
-0.811568021774292,
-1.0620779991149902,
-0.27710598707199097
],
[
0.4749929904937744,
1.85316002368927,
-1.4978679418563843
],
[
-0.4503679871559143,
-4.8318190574646,
-0.44805800914764404
],
[
0.7420480251312256,
2.6214990615844727,
3.7264928817749023
],
[
-0.3441089987754822,
2.4099509716033936,
-2.258599042892456
],
[
0.762241005897522,
-0.7855799794197083,
-1.434067964553833
],
[
-1.2796200513839722,
0.5971969962120056,
0.8627189993858337
]
] |
[
[
69.83279418945312,
-1.3332210779190063,
1.01047682762146
],
[
-1.3332210779190063,
75.46489715576172,
2.802117347717285
],
[
1.01047682762146,
2.802117347717285,
80.12594604492188
]
] | true
| null | null | null | null | null | 4.873404
| 2.875114
| null |
CO_8568002730184155872529770
|
8568002730184155872529770174856811851279646066703630769966593790379056317736169549160172020921274653372030571047173882336386986257709067604821998042242877
|
4389136486479676840227786466855121447944489001477816007170326936097522162611183589167078752282249191695110458824764968922887114456165125763454535626561146
|
[
[
3.902400016784668,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
11.257920265197754
]
] |
[
[
2.0409700870513916,
2.1101300716400146,
4.081389904022217
],
[
1.9574099779129028,
2.0439600944519043,
0.2721799910068512
],
[
1.9232300519943237,
3.809760093688965,
5.774829864501953
],
[
1.8119100332260132,
3.824820041656494,
9.446459770202637
],
[
1.9933199882507324,
1.8804700374603271,
7.473720073699951
],
[
3.8996400833129883,
3.8936400413513184,
7.637040138244629
],
[
1.9367599487304688,
3.8122000694274902,
2.203779935836792
],
[
0.04538000002503395,
0.21202999353408813,
3.9554200172424316
],
[
0.01537999976426363,
1.8635300397872925,
5.690639972686768
],
[
0.052069999277591705,
1.8967599868774414,
2.2043099403381348
],
[
3.808720111846924,
0.08913999795913696,
0.2990500032901764
],
[
0.027219999581575394,
1.8803600072860718,
9.508709907531738
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_14"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4900385235204545395357765
|
4900385235204545395357765984220251521498445224110083316599757583223418977633258398771144124664552223905676224014857677536361984342724949883788091720231844
| 2025-04-16T20:20:36
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -40.288729
|
[
[
-0.22291807462668253,
-0.18859122466531728,
0.4428957200121671
],
[
-0.20262862736377485,
-0.5244978743399145,
0.05480836845339861
],
[
-0.11171849921255815,
0.06692567674316738,
0.15473144376842868
],
[
0.5365758580591086,
0.5380903745319136,
0.0266046294808863
],
[
0.06294609739613728,
0.3483149704965482,
-0.20951155912068695
],
[
-0.11035805312442619,
-0.2024808383718933,
0.29196430817956487
],
[
0.19363257085474408,
-0.19774256449514796,
0.2567733499342452
],
[
0.38698034755085176,
-0.20474525508221555,
-0.1675943373676734
],
[
-0.2467134965135683,
0.07723957009869854,
-0.00008900840495520483
],
[
-0.113441601912314,
0.15340239351157597,
0.09864082561689132
],
[
0.17951003148952582,
0.28591650814456326,
-0.051576758639189334
],
[
0.37256655654902576,
-0.3357683365618536,
-0.2914819020232598
],
[
0.21947022517263035,
0.10051715146730189,
-0.61603406807147
],
[
0.2727259249297242,
-0.45006783472579354,
-0.39707689495053317
],
[
-0.48485207994006996,
0.41681569647395655,
0.501387422408445
],
[
-0.7317770973519666,
0.1166795886979707,
-0.09443255700472172
]
] |
[
[
158.99210877581368,
6.364868830347231,
-1.3395453495493181
],
[
6.364868830347231,
162.1574974402966,
-1.669548612618296
],
[
-1.3395453495493181,
-1.669548612618296,
165.5136398087498
]
] | true
| null | null | null | null | null | 0.812531
| 0.497692
| null |
CO_5378676329389184505719895
|
5378676329389184505719895001397705136771413480190860002729150800114655310349701579082801110820544059633244582102873801832255131180942978079551967148556024
|
1476132445748437199832848543477118644841588118537324675916600970760523464138035062210009239137921848225520269446412905233547091153235550168531879838469949
|
[
[
5.202824115753174,
0,
0
],
[
2.4763946533203125,
4.487964630126953,
0
],
[
0.0629332959651947,
0.07847083359956741,
8.537213325500488
]
] |
[
[
2.63877010345459,
0.041030000895261765,
4.258150100708008
],
[
5.144629955291748,
3.0145699977874756,
2.1290500164031982
],
[
2.5082900524139404,
4.524219989776611,
4.269969940185547
],
[
3.8824501037597656,
0.7620099782943726,
2.1321399211883545
],
[
1.2915699481964111,
0.7608199715614319,
2.1384899616241455
],
[
1.3313299417495728,
0.8080199956893921,
6.393099784851074
],
[
6.502540111541748,
2.3201301097869873,
8.533320426940918
],
[
5.195620059967041,
0.0016899999463930726,
0.004550000187009573
],
[
1.273859977722168,
2.280869960784912,
4.272140026092529
],
[
3.8803000450134277,
2.2805800437927246,
4.266190052032471
],
[
2.56141996383667,
3.0500400066375732,
6.404319763183594
],
[
3.9219300746917725,
0.8171300292015076,
6.4070000648498535
],
[
5.163839817047119,
3.053809881210327,
6.418690204620361
],
[
2.533639907836914,
3.020709991455078,
2.1453099250793457
],
[
3.908329963684082,
2.313509941101074,
8.530349731445312
],
[
5.08758020401001,
4.48390007019043,
0.0035800000187009573
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_325"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4898523341234524644344744
|
4898523341234524644344744733664403950818250470184325207502441873769262383431468211395252164625719389258236164573872820006777559156214753874908627655882030
| 2025-04-16T16:30:05
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -64.760201
|
[
[
0.19072900712490082,
0.33125001192092896,
0.1959500014781952
],
[
0.27106401324272156,
-0.6028940081596375,
0.8784189820289612
],
[
-0.3265500068664551,
-0.1963929980993271,
0.26791301369667053
],
[
0.18056100606918335,
0.7916280031204224,
0.5983759760856628
],
[
0.047401998192071915,
0.04062100127339363,
-0.10632999986410141
],
[
0.10873100161552429,
0.4606499969959259,
0.3134689927101135
],
[
0.048200998455286026,
-0.10840000212192535,
-0.024636000394821167
],
[
-0.41459399461746216,
-0.2655619978904724,
-0.7678059935569763
],
[
0.05293000116944313,
-0.25178301334381104,
-0.2024260014295578
],
[
0.6148269772529602,
-0.2348169982433319,
-0.5206800103187561
],
[
1.3603700399398804,
-0.10640300065279007,
-0.14616499841213226
],
[
-0.05742200091481209,
-0.5576300024986267,
0.5491359829902649
],
[
-0.4322440028190613,
-0.14884600043296814,
-0.6182950139045715
],
[
0.7045040130615234,
0.1729310005903244,
-0.09981299936771393
],
[
0.5719860196113586,
0.5736960172653198,
0.10587500035762787
],
[
0.21117499470710754,
-0.6602979898452759,
-0.09833800047636032
],
[
-0.1672009974718094,
0.39294299483299255,
0.1886799931526184
],
[
0.29809901118278503,
-0.23556600511074066,
0.14734899997711182
],
[
-0.3007430136203766,
0.6264870166778564,
-0.20443899929523468
],
[
-0.07646200060844421,
-0.09102900326251984,
-0.34686699509620667
],
[
-0.08839400112628937,
0.7050750255584717,
-0.7061349749565125
],
[
-0.7329549789428711,
-0.17747899889945984,
0.47608500719070435
],
[
0.18961000442504883,
-0.48527801036834717,
0.10257100313901901
],
[
-0.7258390188217163,
0.09559299796819687,
0.012489999644458294
],
[
-0.7986180186271667,
0.14192500710487366,
0.14000500738620758
],
[
0.03346100077033043,
-0.49687400460243225,
0.5504509806632996
],
[
0.11178600043058395,
0.09259100258350372,
0.7619929909706116
],
[
0.06424999982118607,
-0.05368199944496155,
0.28766700625419617
],
[
-0.21941600739955902,
0.5598520040512085,
-0.7274680137634277
],
[
0.31719499826431274,
-0.2968690097332001,
-1.0195640325546265
],
[
-0.5681750178337097,
-0.257656991481781,
0.005975000094622374
],
[
-0.4683830142021179,
0.24213799834251404,
0.006585000082850456
]
] |
[
[
289.8138732910156,
0.018786020576953888,
0.036796364933252335
],
[
0.018786020576953888,
289.7542724609375,
-0.02596299536526203
],
[
0.036796364933252335,
-0.02596299536526203,
289.8101806640625
]
] | true
| null | null | null | null | null | 1.372331
| 0.688622
| null |
CO_1375229849108158859079899
|
1375229849108158859079899706638700938556944287563460201369363994672458339538428825345827694772633640700423203345268702527463018990308477550769341694564685
|
4256382658661918145171092345183442034976559180078342885112288006135074467137104883119041504604314420675992027076963669643131358451737263245323783989394867
|
[
[
7.479599952697754,
0,
0
],
[
0,
7.479599952697754,
0
],
[
0,
0,
7.479599952697754
]
] |
[
[
3.7487900257110596,
5.5871500968933105,
5.611480236053467
],
[
7.467820167541504,
1.909350037574768,
1.8141499757766724
],
[
5.616489887237549,
0.014150000177323818,
5.60414981842041
],
[
1.8616399765014648,
3.7187399864196777,
1.8507100343704224
],
[
7.475940227508545,
3.751620054244995,
3.7331700325012207
],
[
5.606400012969971,
3.7133400440216064,
5.595839977264404
],
[
5.596409797668457,
1.8711199760437012,
7.473020076751709
],
[
0.010979999788105488,
5.6216301918029785,
5.638869762420654
],
[
3.7423999309539795,
1.8789700269699097,
5.6191301345825195
],
[
3.7118799686431885,
3.751199960708618,
0.031150000169873238
],
[
3.710629940032959,
7.474239826202393,
0.008580000139772892
],
[
1.881410002708435,
5.616829872131348,
7.468699932098389
],
[
5.638319969177246,
0.00634999992325902,
1.8822799921035767
],
[
5.566850185394287,
3.7415599822998047,
1.873170018196106
],
[
7.471889972686768,
7.4627299308776855,
3.723750114440918
],
[
7.4618000984191895,
3.768899917602539,
7.467020034790039
],
[
1.8630199432373047,
3.70851993560791,
5.608329772949219
],
[
5.6014299392700195,
5.616950035095215,
3.7512199878692627
],
[
0.01623000018298626,
7.469480037689209,
0.012670000083744526
],
[
3.7225899696350098,
3.746259927749634,
3.7508299350738525
],
[
3.7489099502563477,
1.835569977760315,
1.8982000350952148
],
[
1.8904199600219727,
7.478429794311523,
1.866070032119751
],
[
0.004339999984949827,
5.61536979675293,
1.8717600107192993
],
[
3.7654600143432617,
5.616700172424316,
1.8847099542617798
],
[
5.6284499168396,
5.614220142364502,
7.469299793243408
],
[
3.7407000064849854,
0.014890000224113464,
3.739919900894165
],
[
0.0022299999836832285,
1.851539969444275,
5.571390151977539
],
[
5.618490219116211,
1.8784600496292114,
3.7172799110412598
],
[
1.8860599994659424,
7.467860221862793,
5.630799770355225
],
[
1.857990026473999,
5.620309829711914,
3.785370111465454
],
[
1.875939965248108,
1.8692200183868408,
3.7276198863983154
],
[
1.8816900253295898,
1.8615299463272095,
7.472549915313721
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_416"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4898079673871409504523320
|
4898079673871409504523320888363430738173719802801647506041560673168133626853461795400260924365872077786678105803057203758740385316246967793501233818088259
| 2025-04-16T17:19:33
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -58.11378
|
[
[
0.006856896249350576,
0.0329776004686197,
-0.02745115847774376
],
[
0.02239105963511311,
0.01827188890402536,
0.018321193838628787
],
[
0.016262269589802626,
0.00033723176703033065,
-0.017260255789594822
],
[
0.006485313981426647,
0.012161343522150005,
0.022217929442274503
],
[
-0.015478579632367796,
-0.0027553411876339905,
0.029203682530684345
],
[
-0.01579627915509496,
-0.004094197109889409,
0.006215464666594547
],
[
-0.0054231329010358854,
0.0008097221635429714,
-0.014111328725710323
],
[
-0.016243668783283313,
-0.034019499105272036,
-0.00919645690784389
],
[
0.012937377669034956,
-0.03693892393060909,
0.0175142403888897
],
[
-0.009111836944320544,
-0.017142562534359355,
0.026081849956428933
],
[
-0.01078004798983067,
-0.021517044926024242,
0.00002849196378666187
],
[
0.009139011025428408,
-0.01764308427920781,
0.0025595776559043833
],
[
0.007275492143173426,
0.01477849934965145,
-0.01379773218229247
],
[
-0.011813900385966768,
0.014226377197748361,
-0.010638777124981324
],
[
-0.00711211812230062,
0.0060930533686498955,
-0.01526691974848308
],
[
0.010477142013062253,
0.03458193287483711,
-0.014436801383157807
]
] |
[
[
-32.2007290492593,
0.21539741215910263,
-0.1509155467039049
],
[
0.21539741215910263,
-32.252887265105144,
-0.18565987773307674
],
[
-0.1509155467039049,
-0.18565987773307674,
-32.597161436284026
]
] | true
| null | null | null | null | null | 0.043452
| 0.028203
| null |
CO_9902104056407798501186891
|
9902104056407798501186891684217592758612765416101589168149281230875885420038992356193222277365682990580397766062339471837467864950012857783191331691326617
|
11096315832078083360433861379463595421292268007351948522414586237931921698435996934947441723876286598266898458382846539912226055124489476762804581802826867
|
[
[
6.904760837554932,
0,
0
],
[
0.001868113991804421,
6.981876373291016,
0
],
[
0.16260908544063568,
0.20541317760944366,
7.0652079582214355
]
] |
[
[
0.0887100026011467,
7.063930034637451,
3.5336899757385254
],
[
7.057980060577393,
7.185840129852295,
7.06466007232666
],
[
7.051070213317871,
3.6882500648498535,
7.060629844665527
],
[
3.524970054626465,
3.581929922103882,
3.5169100761413574
],
[
3.618680000305176,
7.185450077056885,
7.057990074157715
],
[
5.228320121765137,
5.291019916534424,
1.7699799537658691
],
[
3.552030086517334,
0.10604000091552734,
3.5419700145721436
],
[
5.320119857788086,
5.400519847869873,
5.314030170440674
],
[
1.8445099592208862,
5.410369873046875,
5.287960052490234
],
[
0.09010999649763107,
3.5909500122070312,
3.5218698978424072
],
[
1.7690000534057617,
1.8019299507141113,
1.7634299993515015
],
[
5.214660167694092,
1.8080699443817139,
1.7691500186920166
],
[
1.7745100259780884,
5.290649890899658,
1.7691099643707275
],
[
1.8567899465560913,
1.9053699970245361,
5.318470001220703
],
[
3.6152899265289307,
3.7113399505615234,
7.061470031738281
],
[
5.295730113983154,
1.883679986000061,
5.289840221405029
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_168"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4907751274427111744448663
|
4907751274427111744448663080000386696381145280402272859931886781502925335372975457118884488604369912512214644009310649967051679565663049527664100852797126
| 2025-04-16T19:57:30
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| -44.502657
|
[
[
-0.2809364968445115,
-0.18790570385177588,
0.9714727386023433
],
[
-0.776067449474683,
-0.13686378081848408,
-1.9609068629391944
],
[
1.7995221037358002,
-0.15512155468604155,
1.6746292280798571
],
[
0.06360922416234378,
-0.38390661238845175,
0.14214793168507933
],
[
0.19993515608629203,
-0.4031809263149845,
0.6339167384504304
],
[
-2.7260157515917576,
0.816652405704167,
3.824421379600931
],
[
1.0973596531901975,
0.19887920041595553,
2.4216836292546904
],
[
-1.1669740866782559,
0.34084309652965494,
-2.3525121217532132
],
[
2.638158907266885,
-0.8883487432587903,
-3.3716507172640884
],
[
-0.248343888928013,
0.4351768726373002,
-0.5066700140238753
],
[
-0.004504610856265773,
-0.007920422186705994,
-1.6662031960485422
],
[
-0.5957428457497113,
0.3716951027851284,
0.18967144516952672
]
] |
[
[
16.251992270151824,
1.31133576616349,
-0.6474344703435863
],
[
1.31133576616349,
14.86251716728258,
1.2983253773854475
],
[
-0.6474344703435863,
1.2983253773854475,
16.10588007298939
]
] | true
| null | null | null | null | null | 4.766999
| 2.029699
| null |
CO_9248110134948635667307035
|
9248110134948635667307035285313900801496060195500830754145690332997965610362959893281282908121010310245029755020183013464907658174108421845536151051474752
|
8927417181296003134262875438307571419222449731271767375932012511825584147426879250389214555011730838156827951117342088019884764723680312696266948732680813
|
[
[
3.902400016784668,
0,
0
],
[
0,
3.902400016784668,
0
],
[
0,
0,
13.257920265197754
]
] |
[
[
1.794469952583313,
2.020900011062622,
8.167030334472656
],
[
3.796639919281006,
2.023789882659912,
1.6667699813842773
],
[
3.645440101623535,
0.06802000105381012,
8.119429588317871
],
[
1.9580899477005005,
2.07207989692688,
12.498100280761719
],
[
1.9180099964141846,
0.10805000364780426,
10.277000427246094
],
[
0.2320300042629242,
3.7072200775146484,
3.6110999584198
],
[
2.026089906692505,
1.8167599439620972,
3.671570062637329
],
[
2.1793100833892822,
3.7019200325012207,
6.057159900665283
],
[
1.7482600212097168,
0.1544400006532669,
1.7015700340270996
],
[
3.9001200199127197,
0.050209999084472656,
12.815899848937988
],
[
0.18282000720500946,
1.7834299802780151,
6.075419902801514
],
[
0.03308999910950661,
2.0051701068878174,
10.402299880981445
]
] |
[
true,
true,
true
] |
Au12
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_63"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_4911880080770448878416041
|
4911880080770448878416041099283811588722799707516825091900691018938588433553802173884905459971131229247155543726434862320361374489744820679090889614608565
| 2025-04-16T20:45:40
|
DS_tydu7u0h0hhz_0
| 1
|
VASP, DP-GEN
|
DFT-PBE-D3
| 73.509628
|
[
[
4.7273640632629395,
0.6417949795722961,
0.9940999746322632
],
[
-0.09839899837970734,
-0.06464499980211258,
-0.15667200088500977
],
[
0.06935100257396698,
0.003748999908566475,
0.4159800112247467
],
[
-0.004379999823868275,
0.18777400255203247,
0.6268619894981384
],
[
0.09600900113582611,
-0.0558600015938282,
-0.058292001485824585
],
[
-4.78994607925415,
-0.7128120064735413,
-1.8219770193099976
]
] |
[
[
361.4130554199219,
0.06747254729270935,
0.12069957703351974
],
[
0.06747254729270935,
58.19255828857422,
-1.9853852987289429
],
[
0.12069957703351974,
-1.9853852987289429,
25.918914794921875
]
] | true
| null | null | null | null | null | 5.174097
| 1.907476
| null |
CO_1093720483355721255381283
|
10937204833557212553812835460120966625226893543313524762599033674056772712708865933871831672375648035659791688966577090647474504042343492828147573393989516
|
13024810718644557571207849082902960487239761917598053033321566764103340266305115618824974032713188392315911733908839771477956611414253505627880197290317629
|
[
[
2.753502130508423,
0,
0
],
[
1.4011130332946777,
2.4868602752685547,
0
],
[
-0.186682790517807,
0.0871891900897026,
11.908275604248047
]
] |
[
[
2.278779983520508,
1.509179949760437,
11.726200103759766
],
[
2.1742000579833984,
0.4424799978733063,
6.77577018737793
],
[
2.1586499214172363,
2.194509983062744,
9.000920295715332
],
[
2.145469903945923,
1.896440029144287,
4.5485100746154785
],
[
2.0857999324798584,
0.2622399926185608,
2.370729923248291
],
[
0.9090499877929688,
1.4951399564743042,
11.7121000289917
]
] |
[
true,
true,
true
] |
Au6
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79
] | 6
| 1
| 0
|
[
0,
0,
0
] |
[
"data.038_set.000_23"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.