Discrepencies and error metrics -- ColabFit
Collection
Datasets from Liu, He & Mo, NPJ 2023 (https://doi.org/10.1038/s41524-023-01123-3) in ColabFit format
•
5 items
•
Updated
Dataset Viewer
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_4928761775005994483318461
|
492876177500599448331846137625551557995192546584037150385647095302723496898361249437746177033920692935742580454128706688833411943126309373050039092795232
| 2025-04-16T19:56:48
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -341.908191
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[] | null | null | null | null | null | null | 0
| 0
| null |
CO_8187468765964731198661764
|
8187468765964731198661764424605232574311847394168635633216255712926817452537111062481063488578000014881135736716753771879236602193342383905046411460585560
|
3039387634502703941747180722073449512437025748172739166333746868478038371487126725945421629335774349781416948536618388132688909297275773870157767655854514
|
[
[
10.937456,
0,
0
],
[
0,
11.981383,
0
],
[
0,
0,
10.937456
]
] |
[
[
0,
0,
0
],
[
0,
0,
5.468728
],
[
0,
5.9906915,
0
],
[
0,
5.9906915,
5.468728
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.468728
],
[
5.468728,
5.9906915,
0
],
[
5.468728,
5.9906915,
5.468728
],
[
1.367182,
4.4930186249999995,
4.101546
],
[
1.367182,
4.4930186249999995,
9.570274
],
[
1.367182,
10.483710125,
4.101546
],
[
1.367182,
10.483710125,
9.570274
],
[
6.835909999999999,
4.4930186249999995,
4.101546
],
[
6.835909999999999,
4.4930186249999995,
9.570274
],
[
6.835909999999999,
10.483710125,
4.101546
],
[
6.835909999999999,
10.483710125,
9.570274
],
[
2.734364,
0,
2.734364
],
[
2.734364,
0,
8.203092
],
[
2.734364,
5.9906915,
2.734364
],
[
2.734364,
5.9906915,
8.203092
],
[
8.203092,
0,
2.734364
],
[
8.203092,
0,
8.203092
],
[
8.203092,
5.9906915,
2.734364
],
[
8.203092,
5.9906915,
8.203092
],
[
0,
2.99534575,
2.734364
],
[
0,
2.99534575,
8.203092
],
[
0,
8.986037249999999,
2.734364
],
[
0,
8.986037249999999,
8.203092
],
[
5.468728,
2.99534575,
2.734364
],
[
5.468728,
2.99534575,
8.203092
],
[
5.468728,
8.986037249999999,
2.734364
],
[
5.468728,
8.986037249999999,
8.203092
],
[
2.734364,
2.99534575,
0
],
[
2.734364,
2.99534575,
5.468728
],
[
2.734364,
8.986037249999999,
0
],
[
2.734364,
8.986037249999999,
5.468728
],
[
8.203092,
2.99534575,
0
],
[
8.203092,
2.99534575,
5.468728
],
[
8.203092,
8.986037249999999,
0
],
[
8.203092,
8.986037249999999,
5.468728
],
[
4.101546,
1.497672875,
4.101546
],
[
4.101546,
1.497672875,
9.570274
],
[
4.101546,
7.488364375,
4.101546
],
[
4.101546,
7.488364375,
9.570274
],
[
9.570274,
1.497672875,
4.101546
],
[
9.570274,
1.497672875,
9.570274
],
[
9.570274,
7.488364375,
4.101546
],
[
9.570274,
7.488364375,
9.570274
],
[
4.101546,
4.4930186249999995,
1.367182
],
[
4.101546,
4.4930186249999995,
6.835909999999999
],
[
4.101546,
10.483710125,
1.367182
],
[
4.101546,
10.483710125,
6.835909999999999
],
[
9.570274,
4.4930186249999995,
1.367182
],
[
9.570274,
4.4930186249999995,
6.835909999999999
],
[
9.570274,
10.483710125,
1.367182
],
[
9.570274,
10.483710125,
6.835909999999999
],
[
1.367182,
1.497672875,
1.367182
],
[
1.367182,
1.497672875,
6.835909999999999
],
[
1.367182,
7.488364375,
1.367182
],
[
1.367182,
7.488364375,
6.835909999999999
],
[
6.835909999999999,
1.497672875,
1.367182
],
[
6.835909999999999,
1.497672875,
6.835909999999999
],
[
6.835909999999999,
7.488364375,
1.367182
],
[
6.835909999999999,
7.488364375,
6.835909999999999
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Si_2x2x2_cell_mode_1_strain_0.1",
"Interstitial-enhanced_Training_Set_37",
"Vacancy-enhanced_Training_Set_37"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4933189420658973519107119
|
4933189420658973519107119456837036660304936349720532966442484502747494102286370582842001981962458436701528435659152555282640230906156705972978515567042643
| 2025-04-16T17:19:41
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -325.405992
|
[
[
-1.62326481,
0.5792592,
-0.37088525
],
[
-1.79224858,
-1.71821564,
1.52032311
],
[
0.15336184,
0.52913483,
0.06694119
],
[
0.89546359,
1.32097618,
0.01012488
],
[
-0.83125298,
1.93092755,
0.3764369
],
[
-0.37322556,
-0.03379842,
-1.49700798
],
[
-3.56343164,
-2.17764295,
1.36966569
],
[
-0.23903667,
0.73569185,
-0.81716472
],
[
-0.74572837,
-0.30591251,
-1.45862227
],
[
-1.05041371,
1.83514849,
-0.17890659
],
[
-1.15237753,
-1.36960753,
-0.37285024
],
[
-1.11778544,
1.22441842,
-0.30905989
],
[
-0.38317049,
-0.48205003,
0.12771445
],
[
-0.07037071,
-0.74352948,
2.51248168
],
[
-0.72174804,
-1.03629508,
0.18912721
],
[
-0.49118854,
-0.24348186,
-3.02263671
],
[
-0.3400089,
-2.69310349,
-0.0314261
],
[
-0.78062409,
0.16797889,
-1.93327706
],
[
-0.40021323,
-0.77306897,
-0.7380917
],
[
0.34131613,
0.29017296,
0.83543999
],
[
-0.38482958,
0.03284065,
0.44808609
],
[
3.17068003,
2.13903743,
2.26761859
],
[
-0.40092474,
-0.61034725,
-0.80807693
],
[
0.37743822,
1.59857255,
-0.71051912
],
[
-0.02929331,
0.68213129,
-1.18083748
],
[
0.24440978,
0.45912031,
-0.73563968
],
[
-1.22701908,
1.5029109,
-0.94009274
],
[
2.13841115,
0.34090507,
-1.66472657
],
[
1.65690475,
0.44178802,
0.19061371
],
[
-1.28100258,
1.31136005,
1.26237023
],
[
-0.79930704,
0.95423121,
0.63284788
],
[
0.5284129,
-2.0022097,
-0.18477239
],
[
-2.39755076,
-1.63330394,
-2.01084625
],
[
-0.09380425,
0.14987337,
-0.34137866
],
[
0.59346949,
-0.89278393,
1.43336146
],
[
0.51959737,
1.14806857,
-0.19161575
],
[
0.86335415,
-1.25425723,
0.7366777
],
[
-1.28331676,
1.1053906,
0.01557373
],
[
-1.78207303,
-1.21583003,
0.97421844
],
[
0.60859035,
-0.2225758,
-0.60745962
],
[
0.67324723,
-0.27078117,
1.70783542
],
[
0.16163259,
-1.14047523,
1.4367033
],
[
-1.06043253,
-0.07187846,
-0.82299906
],
[
1.0829321,
2.40668391,
-2.12055495
],
[
1.84294146,
0.30489682,
-0.24502827
],
[
0.98959641,
1.10079519,
0.31359338
],
[
0.93159317,
-0.66116284,
-0.06336816
],
[
0.4587629,
2.0472921,
-0.4309762
],
[
0.50919417,
0.20805384,
0.5300726
],
[
0.02043494,
-1.57484251,
0.99452946
],
[
-0.89143378,
0.55565263,
0.52073427
],
[
-0.30563581,
0.80355569,
1.08181227
],
[
0.7723607,
1.28169898,
0.75992694
],
[
3.28788927,
-0.48414366,
-0.34195196
],
[
-0.58590487,
-0.29077166,
0.04292109
],
[
2.40354622,
-0.71561413,
1.57489809
],
[
0.07178637,
0.28833837,
1.54368701
],
[
1.70136226,
1.32403305,
-2.83425904
],
[
-1.18680265,
-2.28779625,
0.64132997
],
[
0.63366422,
-1.57128153,
0.15472973
],
[
-0.40808771,
-0.14621808,
2.05236046
],
[
1.59996028,
-1.12022554,
-1.45344341
],
[
0.56119376,
-1.05773407,
0.09371785
]
] |
[] | null | null | null | null | null | null | 4.446435
| 1.874406
| null |
CO_6212658514364447254512622
|
6212658514364447254512622392657495278548104982897253670433016975534854282388417678340099572444859497600164218038321833387593080963234038667394479513357340
|
7430315351793683327201589657416752717424070826557970313322628625511078569685570315852903149756600131526625417164151232019693645269780599047378404328767940
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
9.502613359798,
6.69858795104,
9.217894273848
],
[
1.2530820567740002,
7.375634620326001,
6.391583360038
],
[
9.139133167793,
4.3387267731520005,
0.8979584058310001
],
[
6.505391228401,
6.880971611110001,
6.677990699224001
],
[
1.1616412933620002,
1.2678640972430002,
6.401715631652
],
[
6.54806294251,
1.410254841688,
6.770468488112001
],
[
4.072517499213999,
9.675397206475001,
1.056907214895
],
[
7.648306481715,
2.7929075216320003,
5.250674703857
],
[
5.195977571933999,
5.664818108712001,
10.714516759404
],
[
5.140256491070001,
2.66706324394,
7.953743885921001
],
[
5.254715973661,
5.814542389914,
5.169341423333
],
[
3.6665974431170003,
1.489823671768,
3.6249613163420005
],
[
7.810035131315,
2.84630751791,
10.613478273095001
],
[
9.179341644604,
7.014082038893,
3.5937720906830006
],
[
10.667783622851001,
5.9749514122330005,
5.148425950301
],
[
2.4414340375009997,
8.714222138595,
5.155810633729001
],
[
10.365406886621999,
3.3045201416000003,
2.528933635793
],
[
9.453429155236,
1.6810172045990002,
9.436336043907001
],
[
1.151911665735,
7.002242490358,
1.1413446535340002
],
[
7.024716330866,
9.918684578266,
9.296023207871
],
[
3.8323459487880003,
1.3101633818160001,
9.321145411294001
],
[
3.526928309289,
4.161574162866001,
0.8013524230850001
],
[
6.550937079541001,
9.905373495128002,
4.097006667793001
],
[
6.493833495531,
1.3741540977720001,
1.155333712369
],
[
1.421140340675,
4.095241141745,
9.258887074552002
],
[
5.23467082757,
8.416017406751001,
2.732622984244
],
[
5.995488539524,
6.324673928208,
1.895985818838
],
[
10.256263532637,
0.17710723118800004,
5.279892377855001
],
[
2.273213764743,
8.39299809231,
10.521054434513001
],
[
2.463025242689,
10.891712653110002,
7.900134138983001
],
[
7.822735732566999,
8.120698672234,
5.0802088268170005
],
[
2.240740056681,
3.0800560942510002,
5.0289216107820005
],
[
2.4621337576929996,
2.5547816448310003,
10.835448254045
],
[
2.545578322755,
5.598727922517,
2.433187600475
],
[
2.6575770776120002,
5.897933839071,
7.601919516035
],
[
9.021427308743,
1.5169044397820002,
3.811876233524
],
[
4.974661205233,
0.464952951901,
5.204093343377
],
[
5.150779279781,
2.817746197506,
2.320111546968
],
[
10.618066252244,
0.14278008686500002,
10.559696736504002
],
[
10.728320839109001,
2.9126502301780004,
7.893687280948
],
[
10.835460341972999,
5.470113679155001,
10.466717886739
],
[
0.7407387666290001,
9.973188077212999,
3.472774235852
],
[
5.622367865697,
8.651810922654,
7.965279279846
],
[
10.420462830113,
8.195146378370001,
2.316407178996
],
[
10.392836856148001,
8.261237552437,
7.8949608333170005
],
[
8.742644392756,
9.290771907047999,
0.54106833212
],
[
0.8653090211900001,
9.723906041275999,
9.143989935858
],
[
0.6434592013949999,
1.4833102193860004,
1.247101844144
],
[
0.950215132923,
4.526698876237,
3.739475283571
],
[
6.344207922751,
4.419209574062,
3.6659867700780007
],
[
3.7932359404750002,
7.039933774572,
3.8571490357770006
],
[
6.5066011593990005,
4.148804645302,
9.145135317745
],
[
9.255849026028,
4.112103714269,
6.350798609882
],
[
3.748615000683001,
9.817058179343002,
6.549923346557001
],
[
9.182609569832,
9.460941533417001,
6.4092751047470005
],
[
2.218745898034,
0.16845968502800002,
2.0602420974620004
],
[
3.8711812463329998,
4.205093508441,
6.240738855462001
],
[
5.256994333409001,
0.024148442435,
10.716402413974
],
[
4.0738367903190005,
7.467031893178,
9.178687139747
],
[
7.847040847935001,
0.094403090546,
2.3838405506080003
],
[
8.322955238442,
0.30981443384800006,
7.660921444132001
],
[
7.918437302299,
5.551426386565001,
2.551058141946
],
[
7.933569167751999,
5.557667505736,
7.883740573350001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_150",
"Vacancy-RE_Testing_Set_72",
"Vacancy-RE_Testing_Set__DFT_K1__72"
] |
[] |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/6723/MD_2368412008223593191606723.json
| null |
{"distances-to-migrating-atoms": [3.4945040873262068, 5.5, 4.9806883469595595, 5.5, 5.5, 5.5, 4.714240633324629, 5.5, 5.5, 5.5, 5.5, 5.5, 4.619545253841488, 3.8331397055689673, 5.5, 5.5, 5.5, 3.90941357808449, 4.062931267027072, 2.814231072250116, 5.5, 5.5, 4.222081663437475, 3.7812118197974773, 5.5, 4.22775749450084, 4.26384655823956, 5.5, 4.605999280588176, 5.5, 4.776927973008873, 5.5, 5.5, 5.5, 5.5, 4.528727017664145, 5.5, 5.5, 2.7075089268907906, 5.5, 4.462558602614466, 4.174111992753121, 4.709764534630892, 2.6771809139350764, 4.038994915674995, 0, 3.812339406677714, 4.222903778036912, 5.5, 5.5, 5.5, 5.5, 5.5, 5.5, 5.5, 4.9538944458306435, 5.5, 3.9132221049909206, 5.5, 2.660624207211044, 4.251691522110249, 4.324588454810901, 5.5], "distances-to-vacancy": [2.5954650760200977, 3.1479204043098936, 3.0033524355417636, 4.658884616123563, 3.501278403953551, 5.74067131778577, 2.4626789373378077, 4.1139441027186985, 2.5015348581959826, 6.195778527406466, 4.237339143396871, 1.9807133695002868, 4.306531888628439, 3.2694382013101726, 4.039239538243104, 1.7065853716015043, 0.8090864006564232, 4.138308672762787, 3.5826581798360335, 2.582378001878349, 4.628423760861231, 4.251863391382318, 4.062178390972146, 4.081726528883182, 4.784967399767909, 2.635378230830423, 1.089572478947371, 2.7964694091075994, 4.004519691597364, 4.178943173123191, 4.078207029675607, 3.23471590989569, 3.7186544879687986, 3.85117735488813, 5.205467737874566, 2.4790873431193785, 3.3779617342035895, 3.7416397644800226, 2.510410768660568, 5.176359226381316, 3.847287499344275, 0.9976194306974098, 3.849361856946793, 1.88268458439976, 3.7249635671454837, 1.1420102222409998, 3.8275894242613697, 2.0326030240903616, 2.2775012042574954, 3.358371251638412, 3.478802415060321, 4.0993445695048685, 4.215310828116144, 3.420794619786083, 3.8565270820857243, 0.8556351775671975, 5.436254091393049, 3.8500385757996383, 4.1612118930204804, 2.4466214661865338, 4.402310786050331, 2.0631255072966312, 3.960308387969368], "vacancy-location": {"cell": [[10.89372, -2e-06, 1e-06], [-2e-06, 10.893719, -2e-06], [1e-06, -2e-06, 10.893719]], "numbers": [14, 14, 14, 14, 14, 14], "pbc": [true, true, true], "positions": [[9.516261948293, 9.531250464169, 1.345972574738], [-2.5e-07, 2.72342925, 2.72342925], [2.728114550659, -0.004696194143000001, 2.725576063935], [1.377455051984, 9.531251452607002, 4.100895319257], [8.126332334929, 8.174841340682, -0.04395691103600001], [6.806079211972999, 6.811067538487, 1.3542084769220002]]}, "hash": "2368412008223593191606723990409455719247763766638283061445904143786458425219618903745979631146766459707649401068493456575548811287338378559255270330378769", "id": "MD_2368412008223593191606723"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4943246809752205146395820
|
4943246809752205146395820412488023602045985976669425662738217773904512226123154403330744822158371754501048691952969790639317863243797135120497531868646047
| 2025-04-16T18:25:21
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -326.753819
|
[
[
0.76920242,
0.1198087,
-0.26189448
],
[
-0.30749594,
0.25669717,
1.25318549
],
[
0.85050788,
-0.76475112,
-0.4096245
],
[
3.2781787,
-1.92034924,
-1.03235468
],
[
1.18457555,
1.54629456,
0.08496435
],
[
-0.12778515,
-0.24628516,
0.27353043
],
[
-1.24841708,
-0.47862781,
-1.31380426
],
[
0.24054745,
0.77463639,
-0.81838779
],
[
-0.03718372,
-1.92486239,
-0.45919906
],
[
-0.6003563,
0.88475747,
0.43272454
],
[
-0.26838023,
0.23375724,
-0.22990233
],
[
1.22696984,
-0.38860692,
-1.64927141
],
[
2.0221719,
0.70868189,
-0.54408786
],
[
-0.81568857,
-0.7431844,
0.04597357
],
[
-1.0223116,
0.18283932,
0.8421556
],
[
1.49941995,
-1.10977974,
0.07118196
],
[
-0.45330932,
-1.9981563,
-0.55144492
],
[
1.10719884,
-1.07294805,
-0.17179617
],
[
-1.24177322,
-0.22104804,
-0.91400474
],
[
-0.99726254,
-0.20861288,
-0.40423545
],
[
1.40435648,
0.88207316,
0.13352645
],
[
1.3146928,
0.15691506,
0.67238445
],
[
0.36002739,
-0.06281694,
-0.707847
],
[
-0.97269362,
0.88957508,
0.19845182
],
[
-0.06417715,
0.90472396,
1.29881808
],
[
-0.47729691,
1.59265291,
1.65078052
],
[
0.75420992,
-1.58746772,
-0.49228163
],
[
-1.16119792,
-1.99971925,
0.37405504
],
[
1.40889036,
0.18022584,
-0.66971635
],
[
-0.05990894,
-1.43115536,
-1.37077161
],
[
-0.29686278,
-0.40215535,
-1.75723189
],
[
-2.64326066,
1.41545884,
2.50006615
],
[
0.02119112,
-2.46962767,
-0.48256206
],
[
0.74428051,
0.4020271,
0.45760918
],
[
0.61758985,
0.96409823,
-0.16542884
],
[
-1.06167531,
2.26744119,
-0.31903849
],
[
-1.93009756,
-0.60343397,
0.90098207
],
[
0.13420806,
-1.06529911,
-0.26106323
],
[
-3.75526312,
1.0753622,
0.84747527
],
[
-2.39546367,
0.03376213,
-1.14529796
],
[
-0.53861251,
0.67689116,
0.70897948
],
[
-0.52898394,
0.6696427,
-0.75485089
],
[
-1.37347873,
2.71208545,
2.22191688
],
[
0.27960232,
-0.10537621,
0.58542119
],
[
-0.06197831,
-1.21605194,
-1.39302446
],
[
0.16790561,
0.67071001,
-0.79709096
],
[
2.75312569,
-1.58142947,
-0.76527396
],
[
1.02429516,
1.59678372,
1.23424884
],
[
2.18360328,
0.11190366,
0.3705249
],
[
0.54514107,
-1.15468731,
0.83847316
],
[
-1.35317515,
-0.29301897,
0.29993614
],
[
-1.61917101,
0.01279052,
0.19087812
],
[
-0.0307972,
-0.60151696,
0.72241207
],
[
1.69375306,
2.09674978,
0.83512237
],
[
0.47306182,
1.74695545,
-0.80382818
],
[
0.51833018,
-0.21600641,
-0.35910484
],
[
0.23083554,
-0.75167188,
0.03488877
],
[
-0.59988025,
-0.39510693,
0.91790142
],
[
-0.26612984,
0.11705173,
1.11233212
],
[
-0.90693963,
-1.07202003,
0.22773461
],
[
-0.25060985,
0.32583272,
0.10480035
],
[
1.01081956,
1.82348884,
-0.21433759
],
[
-0.35107456,
0.05309932,
-1.22467778
]
] |
[] | null | null | null | null | null | null | 3.997076
| 1.707513
| null |
CO_1184691266056674628259591
|
11846912660566746282595911184586443866859572245774335966204445173175982864193534988670188927628341928979695597327288492342432344267131016282692716179619007
|
5957899334200944811662778543652797335216204039158549811839226939308190305385766187833704253860229492570814278031521682271970077255903158406581291400933017
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
8.011785820439998,
8.241846700055001,
10.453372312894
],
[
1.4512171468500001,
6.773527840753001,
6.393478995874
],
[
8.940780322472,
4.332528268855,
0.9774934311800001
],
[
6.322736263664999,
6.678021657186001,
6.691542506153001
],
[
1.24852959409,
1.360199229615,
6.477535906916001
],
[
6.730064292026,
1.467163636482,
6.551766191727
],
[
4.061242471676,
9.878586835401002,
1.16547398011
],
[
8.05794303879,
2.7171525444860003,
5.1418138214010005
],
[
5.06686508496,
6.140623157539001,
10.385744220778001
],
[
5.160780224855,
2.780096496402,
7.801852743036001
],
[
5.084752230728,
5.421344518894,
5.21639145228
],
[
3.958200583982,
1.332256836662,
3.788116601501
],
[
7.390550670184001,
2.850327345941001,
10.783932255043
],
[
9.30844314606,
7.014550393464001,
3.875069714466
],
[
10.868870861402,
5.572417590208,
5.008648734173001
],
[
2.325328824056,
8.268625532921002,
4.856309688412001
],
[
10.41671633494,
3.046208307864,
2.307725829913
],
[
9.157065470018,
1.8482467432100003,
9.415463620396
],
[
1.229583913262,
6.830492117554001,
1.0584979592010002
],
[
6.721892734134,
9.618094292211,
9.041567746857002
],
[
3.639635989271,
1.6284016189250001,
9.383337576949002
],
[
3.819816804904,
4.513768035654,
0.848794531556
],
[
6.802821739383001,
9.443327288870002,
3.8919216218490003
],
[
6.57470851179,
1.177718536086,
1.187088946742
],
[
10.838510623699,
5.187792080403001,
10.339196064237
],
[
5.303562702262001,
8.267143906089,
2.3195331934200003
],
[
6.603041967272,
7.126560638560001,
0.9901512051010001
],
[
10.889842305029001,
0.039170861154,
5.1913047384310005
],
[
2.247036148674,
8.501445043759,
10.662683652919
],
[
2.5673672652460002,
0.190038990895,
7.983527532248
],
[
7.9280889470550004,
8.119010030331001,
5.6037391845
],
[
2.711882592021,
2.763756914608,
4.821832113911
],
[
2.242864765331,
3.474146261201,
10.536807652463
],
[
2.4689519148600003,
5.5065343893700005,
2.4512602901880003
],
[
1.5900582206500002,
4.536839920378001,
8.591417952135
],
[
9.57231188375,
1.25948575654,
3.8234999295260006
],
[
5.611987434256999,
0.166051014435,
4.978244874449
],
[
5.061712198535999,
2.9386773971230005,
2.2730179693530004
],
[
10.790372208172,
0.24111764716000003,
10.611354749765
],
[
0.20247089866299997,
2.8206982565770007,
8.024323809847
],
[
9.534738927535999,
6.756226616291,
9.196542576975
],
[
1.0734548404450002,
9.606309327207,
3.5841081419300003
],
[
5.081385774168,
8.179437664802,
7.496272032803001
],
[
10.594947542125,
8.178969182017001,
2.2706753656210004
],
[
0.050458945472,
8.191944477292001,
8.044007760008
],
[
9.351788518380001,
9.591590872455999,
0.972590329837
],
[
0.8948309666400001,
9.937346665351,
9.181420717866
],
[
1.0334434169350002,
1.689397581638,
0.9322297881310001
],
[
0.9825150862329999,
4.0740103964620005,
3.634895667246
],
[
6.415169672566001,
4.1475855557540005,
3.751687713833
],
[
4.022723055688999,
6.9152224637319994,
3.713330201501
],
[
6.5285955539080005,
4.316840247481,
9.196107000115001
],
[
9.511437472693,
4.1978372283450005,
6.3918134696390005
],
[
3.62573386717,
9.506837823674,
6.235454405858
],
[
9.459615127603,
9.377484640724001,
6.739235000288001
],
[
2.4075885452400003,
0.264760068946,
2.372739320351
],
[
3.4930711348989996,
4.271000521517,
6.547353423627001
],
[
5.318772561928,
0.15374017993500003,
10.348096650182
],
[
3.459136886989,
7.120611798812001,
8.868325092610002
],
[
8.190465388296,
0.043104488839,
2.470369401568
],
[
8.218931156316001,
0.163097799018,
7.9138518292610005
],
[
7.702153381284,
5.551382859683001,
2.505925444283
],
[
8.114513884362,
5.438642687606001,
7.9442879020140005
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-RE_Testing_Set__DFT_K1__69",
"Vacancy-enhanced_Training_Set_214",
"Vacancy-RE_Testing_Set_69"
] |
[] |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/9891/MD_6916993935845281289119891.json
| null |
{"distances-to-migrating-atoms": [3.618327295018256, 3.138948019578276, 4.4857812744177625, 3.938670235163632, 3.830959209370659, 5.5, 4.217117944172506, 5.5, 0, 4.057051691062469, 4.938224997294847, 4.971057138670611, 4.047734164835529, 5.5, 4.064061842560483, 5.5, 3.831592347644473, 4.355975889022363, 3.7808985320421336, 4.079065899302414, 2.5861622575265306, 2.240835010490905, 5.5, 5.5, 2.487036451901609, 3.545833447867332, 2.3614143902274916, 5.5, 3.688036327262508, 4.172515347182114, 5.5, 4.314175194651735, 0, 3.4738382589723384, 0, 5.5, 5.5, 3.892191451883025, 3.9953379760075407, 2.2786253720603473, 3.7401406834167794, 5.5, 3.5363859734629273, 5.5, 4.003723342653377, 5.5, 4.825316846507918, 2.5119588707241327, 4.228808027959126, 4.89232103227942, 4.416966536911625, 2.622603848689165, 3.7132112807034403, 5.5, 5.5, 4.216432879654811, 2.805413175196293, 4.5301175123386495, 2.4182141313350405, 5.5, 5.5, 4.046670081793052, 3.9675770893154096], "distances-to-vacancy": [3.7851765560072663, 2.559479405090344, 3.824174891890066, 3.458802152062257, 4.1052626900989, 3.9000529111132547, 3.9662880892270045, 5.971588597338637, 0.8823378277596049, 3.635304558614277, 3.758646613742229, 4.221491021912151, 3.2821010826695325, 5.712054000929556, 4.222326022794949, 3.0208934504485643, 3.9652168692122354, 3.8451800295577234, 3.6515337241347274, 3.2948686640744134, 2.074062579150389, 2.093822210850589, 3.996072144741564, 4.314211475080606, 1.9714674336203672, 3.648749117618641, 2.256622747165524, 4.798126660800819, 2.804785591364849, 2.5656273604968405, 4.159294983235885, 4.3223315942222165, 0.95911350949019, 3.7192222975874762, 1.0576109991087494, 5.76221792755124, 2.913884260047327, 3.267873045883959, 3.7771503123267767, 2.3000656466454137, 3.827661141535091, 4.583474371041004, 1.6181232274650663, 5.7131582860102315, 3.833398946712652, 5.756196329206805, 4.037842077350739, 2.1962352792712587, 4.255822300301604, 4.14217471349985, 4.074552712630629, 2.300606535234289, 4.181098934187081, 0.9058358438552837, 5.259623461671585, 3.4366471486209154, 2.1594612145274286, 3.6903129864263855, 0.9428540775071267, 6.170633226265523, 4.44948918309133, 3.4077091422730987, 3.9478111862130296], "vacancy-location": {"cell": [[10.89372, -2e-06, 1e-06], [-2e-06, 10.893719, -2e-06], [1e-06, -2e-06, 10.893719]], "numbers": [14, 14, 14, 14, 14, 14], "pbc": [true, true, true], "positions": [[5.442305412935, 5.490814665071, -0.04395666465300001], [4.203460600503001, 9.413685399497, 6.926889714642001], [4.203461285337001, 6.926888557059001, 9.41368655708], [2.7673859025480003, 5.490813647259, 8.174842070507001], [1.3774565474410003, 4.100884046202999, 9.531251831944001], [2.7281246924950002, 2.725575312643, -0.004695442852]]}, "hash": "6916993935845281289119891075218560258642459280954590527410742444133910132384636381689479594545577977791979543603546701114569397253922865575791003973997671", "id": "MD_6916993935845281289119891"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1009225477825572189337749
|
10092254778255721893377495120468766682589774965289105284169025799674854624602176978287721514259103114673011597372910608122519835368983496077594395096415282
| 2025-04-16T17:03:28
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -330.146466
|
[
[
1.27527326,
0.63376309,
0.28069087
],
[
-0.39040572,
0.09696287,
-0.53455165
],
[
-0.95727004,
1.67930379,
-1.60586639
],
[
-0.83633978,
1.32472475,
1.41779103
],
[
0.15197145,
-2.01176766,
-1.01867769
],
[
0.031197,
1.49031747,
0.8810001
],
[
0.28597763,
0.71870256,
0.13338464
],
[
-1.34869023,
-0.33439455,
-0.03116064
],
[
-0.07769094,
-2.04567086,
0.09972696
],
[
0.41705725,
0.19689273,
0.05604198
],
[
-0.61138435,
1.21466438,
-0.67384165
],
[
0.89201742,
1.25970663,
1.1159507
],
[
1.6253645,
-1.68504913,
0.4719974
],
[
-0.00704523,
0.66797855,
0.15256919
],
[
-0.38203742,
-0.52683482,
-0.06083458
],
[
-0.14463702,
0.1345361,
0.91398292
],
[
1.1771358,
-1.40199626,
-1.23028552
],
[
-0.30884857,
-0.13443452,
0.45584359
],
[
0.60385798,
1.50542448,
0.91933483
],
[
0.68452641,
0.88567932,
0.31290227
],
[
0.52161,
-0.28618522,
1.08557395
],
[
-0.52720268,
0.58862647,
0.40906605
],
[
-0.25371595,
-0.58998394,
0.02692243
],
[
1.59672765,
-0.78068121,
-1.05216642
],
[
0.30092886,
-1.48632881,
0.1806894
],
[
-0.42127732,
-1.43944837,
0.37727481
],
[
-1.69777911,
0.69535906,
-1.5641369
],
[
-0.09418263,
0.66223939,
0.06158999
],
[
-0.610107,
-1.5540636,
0.5294653
],
[
0.5751792,
0.53921,
-0.40580352
],
[
0.33107883,
0.80754466,
0.30263439
],
[
-2.26132023,
-0.02953628,
0.06327567
],
[
0.45815249,
1.28955914,
0.05309029
],
[
1.82369745,
0.63554552,
-0.33793491
],
[
1.81521041,
-0.59731423,
1.31729288
],
[
-0.98982605,
0.24719568,
1.10096633
],
[
0.11601816,
-1.44469619,
0.85450465
],
[
-0.24002158,
-0.111294,
0.85260424
],
[
0.48622551,
-0.45362534,
0.09490318
],
[
-0.50735297,
-1.82001058,
-0.39202754
],
[
1.37162532,
-0.84569497,
-0.03747223
],
[
-0.60964454,
0.94383599,
-1.85920793
],
[
-0.27963772,
-1.1798186,
-0.47641257
],
[
-0.69666197,
-1.0096978,
-0.98440528
],
[
-0.20923946,
0.49054822,
-0.43630573
],
[
-0.01782433,
0.38796299,
-0.25630549
],
[
-1.15777943,
-0.91418217,
0.82859185
],
[
0.03114106,
-1.18164034,
-0.61407704
],
[
-0.65108312,
-0.65928389,
1.36124078
],
[
0.09612027,
1.52179878,
-1.4243514
],
[
0.67900502,
-1.49255455,
-0.67526654
],
[
-0.17280265,
0.41182815,
0.41041124
],
[
-1.01066472,
-0.24062127,
-0.04626619
],
[
1.33299091,
0.28124094,
1.108759
],
[
1.99550925,
-0.35154804,
-0.28262885
],
[
-2.10060555,
1.02632912,
0.57941599
],
[
-0.53859399,
-1.79772316,
0.28164834
],
[
-0.10570071,
1.26680085,
-0.43928928
],
[
-0.0700479,
0.64933569,
0.44919571
],
[
0.1076892,
0.31101433,
-1.22421206
],
[
0.66884129,
0.86023041,
-0.76008731
],
[
-0.25450746,
1.29656093,
-0.80812163
],
[
-0.91020121,
1.68465734,
-0.30863598
]
] |
[] | null | null | null | null | null | null | 2.513013
| 1.472673
| null |
CO_4570507125694566820899129
|
4570507125694566820899129625483411521802162562502246450841054768932579757411787892110792560727253682649845885725931992278272417300862923625715586832949745
|
4131941810951971811194046105094159893377259014674653396372723402690420322813122390289410486852833040252831309084351151108232384824707997293076543736688938
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
0.234921102383,
10.759824244639,
0.06537125386600001
],
[
0.366190929041,
10.808986555018002,
5.617725531686
],
[
9.850286501578001,
6.4970867048950005,
9.555447119691001
],
[
0.442992671666,
5.150745361808,
5.376071208967001
],
[
4.441073882979,
9.601341566791,
1.439592717074
],
[
4.572693600053,
1.166062091184,
4.090951182902001
],
[
6.055382276769,
5.122617699882,
0.19653319986700002
],
[
5.93921132127,
8.125078738058,
2.6564324316460004
],
[
2.971120967139,
2.9175859759729996,
10.797254855346
],
[
3.2544005484549996,
5.574008860128,
8.336733657998002
],
[
7.164667577903001,
9.383553338233,
4.1536541587330005
],
[
4.393196562164,
9.089956755166,
6.719767512146
],
[
9.563922996605001,
3.9654206472800007,
1.361987367885
],
[
0.5475622055220001,
2.5949803290230005,
8.059826513186
],
[
9.866734748881997,
9.344793492387,
1.416967007865
],
[
7.392052911036999,
6.529398535339,
6.240608027312001
],
[
9.802278328316,
1.390068645293,
4.2520588321220005
],
[
1.6537103652760001,
4.18414471452,
9.396616368896002
],
[
0.202676493828,
7.657586743574001,
2.6046868256330002
],
[
9.850547186793,
9.341360963472,
6.920484739528001
],
[
4.47009579134,
3.8803634343560005,
1.308378924709
],
[
7.1452785245,
1.139578467139,
6.927948194492001
],
[
5.79100205575,
10.699536372483001,
5.573007333261001
],
[
3.059414121989,
2.713732762468,
5.533671329333001
],
[
5.625342955398,
2.7128058512710003,
8.115472074326
],
[
7.353739210454999,
6.774366486262,
1.4215752922290001
],
[
4.916204784337,
6.76536715278,
9.968242311575
],
[
8.416008786759,
2.5895869455200002,
5.597922998501
],
[
10.099154465098,
1.356994313365,
9.407729256576001
],
[
9.809990145951,
6.465310716332,
4.204659329687001
],
[
8.507275854399,
7.991367273134,
10.752873420831001
],
[
3.1922395238759997,
10.781632412943,
2.866113995075
],
[
2.945943987414,
10.312896531105,
8.2363035642
],
[
2.9799981938360007,
5.130995085679,
2.6407021794560004
],
[
3.0033644776690003,
7.9310408201180005,
0.11879482531600001
],
[
7.283345025929001,
0.936193794443,
1.010578127177
],
[
8.697686639272002,
8.232522501145,
5.276241360009
],
[
6.997918414623,
3.890548074587,
4.15679254297
],
[
8.396465170643,
5.35768049548,
8.057332064823001
],
[
1.783170886351,
3.9654106820770005,
4.085242104141
],
[
0.082617020295,
5.206892635182001,
0.040948541361000006
],
[
1.6014408861199998,
9.283234087648001,
4.22815581071
],
[
0.324882706176,
7.9649083922270005,
8.245563415819
],
[
5.968767017459,
2.4878623890640004,
2.644243397746
],
[
7.174026791569,
3.8300651377230004,
9.476435219758
],
[
8.541088725735,
10.740039225669001,
2.7905447650110005
],
[
7.081777758697999,
9.273678351411,
9.340186468353002
],
[
1.847574792372,
1.338837473556,
1.3744822374680001
],
[
4.385430247699,
4.171181169142001,
6.7725702704740005
],
[
1.5185837968429998,
9.118291273959,
9.835817519545001
],
[
2.963711817737,
7.9605509395970016,
5.4162578538920005
],
[
8.583609163509001,
2.459743736565,
10.725727295652
],
[
9.979431770129,
3.944383796763,
6.824337778307
],
[
5.542810900123,
10.642953528073,
10.548659005521001
],
[
5.522342076503,
5.444929317341001,
5.3408522276940005
],
[
0.47469363540900006,
2.523605675787,
2.7204117700980004
],
[
1.9308033318609998,
1.249290083598,
6.845841735579
],
[
1.6289804803910002,
6.3563319836,
1.3168644164390002
],
[
1.71986725475,
6.556383212376001,
6.819575985367
],
[
4.143612239533001,
1.25018247151,
9.519117006266
],
[
8.509802477344,
10.69858761494,
8.32280013299
],
[
8.414504737181002,
5.158271906657,
2.9330138352410002
],
[
4.385015567002,
6.6169959248320005,
3.827943107109
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_160"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1009518812306860568491346
|
10095188123068605684913461759625277619789652059758817536069042543863218639449924335399876721817670730543187892515473191093671859765959255955790524950147230
| 2025-04-16T18:47:56
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -330.560401
|
[
[
0.85478667,
-0.74090167,
-0.34898486
],
[
-0.61806768,
-0.40782553,
-1.31928824
],
[
-3.462324,
1.35134119,
-2.39729844
],
[
-0.00809665,
0.05257004,
1.59866903
],
[
1.62428399,
-0.24009243,
-0.10752464
],
[
0.44069047,
0.48573038,
-0.58510269
],
[
0.70038507,
-0.42221522,
-1.45733708
],
[
-0.31410457,
-1.84384521,
-0.82879987
],
[
-1.3538616,
-0.15840892,
0.64791094
],
[
1.70151293,
0.2093389,
-0.30948727
],
[
-1.83317232,
0.88621977,
0.7947747
],
[
0.85991693,
0.65144023,
0.6190648
],
[
-0.21868534,
0.63441753,
0.67986615
],
[
-1.00464394,
-0.43333503,
-1.2591615
],
[
0.5091417,
0.03620947,
-0.57223033
],
[
1.5018661,
1.55457705,
2.20539103
],
[
0.43096381,
0.07206185,
-0.68257871
],
[
0.95383392,
0.35845478,
0.85068107
],
[
0.34972129,
0.1270253,
0.22956727
],
[
-0.06044644,
0.64535002,
-0.62129979
],
[
0.51132882,
-1.8660863,
-1.66594206
],
[
-0.16937876,
0.2391831,
-0.1197712
],
[
-2.34290578,
-1.88619578,
-2.27693476
],
[
0.43118298,
-2.63554115,
-0.18163233
],
[
-2.37726256,
-0.77420357,
-0.11008286
],
[
-1.22634796,
0.04438209,
-0.4873424
],
[
1.58998056,
0.21001668,
0.47383463
],
[
0.28778723,
-0.47879145,
-1.20696633
],
[
0.52833264,
1.63410455,
0.05869768
],
[
2.4202328,
-1.13859243,
-0.79589747
],
[
-0.20718167,
-1.61898344,
0.87156465
],
[
-0.50936117,
1.93796304,
0.12277761
],
[
1.11045704,
0.98233036,
-0.12863226
],
[
-0.37306877,
-1.52098227,
0.02861004
],
[
-2.11737808,
0.33709609,
-0.54266806
],
[
-0.72366924,
1.13184364,
1.94096009
],
[
-2.44131621,
-0.87981037,
-0.02400755
],
[
1.44820092,
-0.42297738,
0.33464621
],
[
0.24516247,
0.44201572,
0.52778887
],
[
-0.86901793,
1.72034994,
0.3038975
],
[
-0.55291007,
-1.00370099,
-0.59633587
],
[
0.93151575,
0.7152424,
1.17118367
],
[
1.42850158,
-1.71741281,
-0.65568562
],
[
0.0190533,
1.98792688,
-0.27149885
],
[
0.63746636,
-0.21532987,
-0.38013646
],
[
-1.87889104,
-0.34581324,
0.89646343
],
[
0.98107205,
-0.12195981,
0.67123837
],
[
0.96741517,
-0.35869691,
1.07148488
],
[
0.97540586,
0.00839618,
-0.66254701
],
[
-0.06459837,
0.56222652,
-1.24089675
],
[
0.89068343,
-0.63114825,
-0.24411417
],
[
0.74763047,
0.23914122,
-2.472659
],
[
-1.19256837,
0.13490766,
0.98338892
],
[
0.53992533,
-0.34687874,
1.14599038
],
[
0.79875535,
1.05119249,
1.1223182
],
[
-0.09703037,
-0.71930761,
0.41887508
],
[
0.19185411,
1.21846515,
0.80345269
],
[
-1.10389062,
1.15666963,
-0.22267133
],
[
-0.40173886,
0.52818351,
-0.34578027
],
[
-1.65640219,
1.16651633,
1.16082544
],
[
-0.36058797,
0.41911937,
1.08748621
],
[
-0.53430036,
0.76735108,
0.14563171
],
[
2.46416182,
-2.77032376,
2.15425481
]
] |
[] | null | null | null | null | null | null | 4.422765
| 1.709824
| null |
CO_3817978037150503593363631
|
381797803715050359336363168732446375203529877695658377104537595048822328237538879035358188547132210930971771946163309793813489698125312420449315826046071
|
620569519966432570181079000759011828771070719477953523069683861654913008910364109698861137022548629667929329548958915193900762834936516379655871204494036
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
9.610549235666,
1.9534146055880002,
9.511284795040002
],
[
0.026156240543,
0.569794920627,
5.7021319151180005
],
[
9.756229475946999,
7.379086757725,
4.269563934792001
],
[
9.57577570109,
4.7396907644790005,
6.583074400548
],
[
4.088509453989,
9.976020215049,
1.372901268204
],
[
5.558880511612,
0.56437978845,
5.3648084151590005
],
[
5.480259049863,
6.014856985282,
0.09393593772300002
],
[
4.216708193275999,
4.881963660849,
6.8970962263810005
],
[
4.220509648235,
4.530566002038,
1.2559473128790002
],
[
5.5776610237740005,
3.2670129553030005,
7.9255290837170005
],
[
2.8354485597199997,
8.525990437694002,
0.024662074795000002
],
[
5.388305394484999,
8.752261918225,
8.130319082768
],
[
0.10575588732499999,
3.1406369205240003,
2.507308691871
],
[
8.449561292707001,
3.2617403518790002,
5.290175316429001
],
[
10.886703098796001,
8.730921091095999,
2.8040862419040002
],
[
6.825850983239999,
9.938141767818001,
4.007623722618
],
[
1.37430768693,
4.562310283898,
4.1855186404180005
],
[
1.417044490902,
1.8786965735530001,
6.884132995149001
],
[
1.029946016178,
7.608324361364,
7.141986236431001
],
[
8.244246388794,
8.644947838974,
5.565142670547001
],
[
6.938536857663999,
2.0014578521020003,
1.5852106834820001
],
[
6.840243089199,
4.530977958958001,
9.553911189964001
],
[
5.655092133221,
8.618302784018,
2.80701619275
],
[
3.972885223159,
2.0192582674920003,
4.123043867376
],
[
4.587019177697,
2.0436264161210005,
9.504671829905002
],
[
5.632640898108,
6.027928429536001,
5.489431564226001
],
[
4.104066919399,
7.328561764103001,
9.512666805046
],
[
8.230347255642998,
0.43645482588300005,
2.8041855643300004
],
[
10.861158813278001,
3.259048650382,
8.068912699661
],
[
9.267515662396999,
4.600644330519001,
1.4697696798400002
],
[
8.537985100231001,
8.739678639972,
10.60620025365
],
[
2.7496186899920003,
0.3435433172080001,
2.7254343836280004
],
[
4.026372438865,
7.22560621689,
4.192218032092
],
[
2.8606137834470005,
5.911377541155001,
2.7535936352220003
],
[
2.818215895551,
6.080000422736,
8.21463672251
],
[
0.096127080088,
0.45950598515100005,
10.666802757692
],
[
7.050360137965999,
10.112276802383,
9.576667163561
],
[
6.662772988745,
4.550282670388,
4.059228243719
],
[
10.853597368369,
5.849576485228,
0.142326361116
],
[
2.8369098008980003,
3.24517197606,
5.615123548303
],
[
1.384548235882,
4.764159022949001,
9.514834876290001
],
[
2.4647684211580003,
8.623924059842,
5.36103742469
],
[
1.571374549687,
10.167781302204,
9.600534788751002
],
[
5.370636326584999,
3.0834438864640004,
2.7399990235060003
],
[
8.167511757987,
5.9650380287410005,
8.18903699501
],
[
4.213471776614001,
10.081601156877001,
6.600677177482001
],
[
6.785022049604,
7.399795785316,
6.871626484866001
],
[
2.8331954859389996,
3.3020036007750004,
10.560817494933001
],
[
2.877173721444,
0.5744673364160001,
8.241665055533
],
[
1.384329181032,
7.224953558954,
1.5769299881960002
],
[
1.19143377001,
10.205017104302,
4.149306865719001
],
[
8.367586843422,
0.45230414957400006,
8.317812677769002
],
[
7.226142459859,
1.78639307682,
6.6071171648960005
],
[
5.5818004132670005,
0.547441027867,
0.04502415250800001
],
[
7.031143376567,
7.245280264564001,
1.2355976053920001
],
[
1.595047343304,
1.896585085699,
1.120113773239
],
[
9.745957712612,
1.6949621176610004,
3.9543552181440003
],
[
8.278245950113,
5.921322473464,
2.9633200089010003
],
[
9.914559307523,
7.161701635640001,
9.33716955597
],
[
8.282582885387999,
3.1395009408380004,
10.850318607424
],
[
9.851462175136001,
9.772981013593,
6.867159905865001
],
[
9.683894417658,
10.008798405838,
1.277113304653
],
[
0.09973136734000002,
6.211390572625001,
5.458863247131001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_163"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1012871766484727167010346
|
10128717664847271670103461532721166909657554860940340100282170927575417521601291088410129572606501085115239390036623473686071986699031609306053894205009223
| 2025-04-16T21:52:07
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -346.572135
|
[
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
-0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
],
[
0.363247,
0,
0
]
] |
[] | null | null | null | null | null | null | 0.363247
| 0.363247
| null |
CO_9863180647352669959367630
|
9863180647352669959367630279370290203015817174822318066660827749268890561668849116896143654037005723013566585412928043499332988045952061701629131646990010
|
2158842969453991106890189022440124808613935925229361763054109496794450261644703761016754254060829601908400410315421053841442772006323486720865306791595652
|
[
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
-0.437498,
10.928703
]
] |
[
[
0,
0,
0
],
[
0,
-0.218749,
5.4643515
],
[
0,
5.468728,
0
],
[
0,
5.249979,
5.4643515
],
[
5.468728,
0,
0
],
[
5.468728,
-0.218749,
5.4643515
],
[
5.468728,
5.468728,
0
],
[
5.468728,
5.249979,
5.4643515
],
[
1.367182,
3.93748425,
4.098263625
],
[
1.367182,
3.71873525,
9.562615125
],
[
1.367182,
9.40621225,
4.098263625
],
[
1.367182,
9.187463249999999,
9.562615125
],
[
6.835909999999999,
3.93748425,
4.098263625
],
[
6.835909999999999,
3.71873525,
9.562615125
],
[
6.835909999999999,
9.40621225,
4.098263625
],
[
6.835909999999999,
9.187463249999999,
9.562615125
],
[
2.734364,
-0.1093745,
2.73217575
],
[
2.734364,
10.609332499999999,
8.19652725
],
[
2.734364,
5.359353499999999,
2.73217575
],
[
2.734364,
5.140604499999999,
8.19652725
],
[
8.203092,
-0.1093745,
2.73217575
],
[
8.203092,
10.609332499999999,
8.19652725
],
[
8.203092,
5.359353499999999,
2.73217575
],
[
8.203092,
5.140604499999999,
8.19652725
],
[
0,
2.6249895,
2.73217575
],
[
0,
2.4062405,
8.19652725
],
[
0,
8.0937175,
2.73217575
],
[
0,
7.8749685,
8.19652725
],
[
5.468728,
2.6249895,
2.73217575
],
[
5.468728,
2.4062405,
8.19652725
],
[
5.468728,
8.0937175,
2.73217575
],
[
5.468728,
7.8749685,
8.19652725
],
[
2.734364,
2.734364,
0
],
[
2.734364,
2.515615,
5.4643515
],
[
2.734364,
8.203092,
0
],
[
2.734364,
7.984343,
5.4643515
],
[
8.203092,
2.734364,
0
],
[
8.203092,
2.515615,
5.4643515
],
[
8.203092,
8.203092,
0
],
[
8.203092,
7.984343,
5.4643515
],
[
4.101546,
1.20312025,
4.098263625
],
[
4.101546,
0.9843712499999999,
9.562615125
],
[
4.101546,
6.671848249999999,
4.098263625
],
[
4.101546,
6.453099249999999,
9.562615125
],
[
9.570274,
1.20312025,
4.098263625
],
[
9.570274,
0.9843712499999999,
9.562615125
],
[
9.570274,
6.671848249999999,
4.098263625
],
[
9.570274,
6.453099249999999,
9.562615125
],
[
4.101546,
4.04685875,
1.366087875
],
[
4.101546,
3.82810975,
6.830439375
],
[
4.101546,
9.515586749999999,
1.366087875
],
[
4.101546,
9.29683775,
6.830439375
],
[
9.570274,
4.04685875,
1.366087875
],
[
9.570274,
3.82810975,
6.830439375
],
[
9.570274,
9.515586749999999,
1.366087875
],
[
9.570274,
9.29683775,
6.830439375
],
[
1.367182,
1.31249475,
1.366087875
],
[
1.367182,
1.0937457499999999,
6.830439375
],
[
1.367182,
6.7812227499999995,
1.366087875
],
[
1.367182,
6.56247375,
6.830439375
],
[
6.835909999999999,
1.31249475,
1.366087875
],
[
6.835909999999999,
1.0937457499999999,
6.830439375
],
[
6.835909999999999,
6.7812227499999995,
1.366087875
],
[
6.835909999999999,
6.56247375,
6.830439375
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"Interstitial-enhanced_Training_Set_5",
"Vacancy-enhanced_Training_Set_5"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4488662737688519060129273
|
4488662737688519060129273853686052608035410273264031170306056568218784491553427715470910274693667988824809236576161244630435075427795341691986310541221200
| 2025-04-16T21:28:46
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -298.2512
|
[
[
-0.15483,
0.516318,
0.426994
],
[
-0.908445,
0.661486,
-0.116346
],
[
0.426729,
-1.174338,
-1.195897
],
[
-0.106135,
-1.611878,
-0.195123
],
[
0.943917,
-2.551712,
1.476265
],
[
-0.891366,
-0.444642,
-0.327111
],
[
0.851853,
-1.075274,
0.457982
],
[
-1.786375,
-0.361244,
1.211364
],
[
-0.378794,
-0.526372,
-0.401549
],
[
0.046635,
1.443144,
0.482764
],
[
-0.10883,
0.763494,
-0.461943
],
[
-0.608479,
-1.025235,
0.187752
],
[
1.667158,
-0.462428,
-0.430201
],
[
-1.394828,
1.06898,
-0.695483
],
[
0.834418,
0.264432,
-0.715485
],
[
0.394022,
1.678526,
-1.140187
],
[
-1.126404,
2.046996,
-1.079834
],
[
0.513554,
1.511662,
1.850132
],
[
-0.823455,
-0.385111,
0.424709
],
[
3.389854,
-0.783557,
1.812705
],
[
-0.125284,
-0.161022,
-0.197254
],
[
-0.156903,
0.173903,
1.135016
],
[
-0.472216,
-0.40967,
-0.665262
],
[
-0.651944,
0.137309,
0.316898
],
[
-0.696293,
-2.733774,
-1.623287
],
[
-0.160234,
3.289817,
1.759677
],
[
-0.05502,
-0.201647,
-0.143423
],
[
-1.29044,
-0.93788,
0.138536
],
[
-0.419461,
-0.300179,
0.185389
],
[
-0.176406,
-0.494704,
-0.057384
],
[
-1.027083,
0.324576,
0.667502
],
[
0.990443,
0.848266,
1.108839
],
[
-0.333791,
-1.203561,
-1.277296
],
[
-0.123253,
1.219463,
0.724897
],
[
0.540171,
-0.264865,
-0.015494
],
[
-0.555046,
-0.432251,
-1.233238
],
[
0.656903,
0.140387,
0.536602
],
[
1.460032,
-0.052812,
-0.728991
],
[
0.766679,
-0.193826,
0.42275
],
[
-0.144017,
-0.110593,
0.403537
],
[
0.541001,
0.11889,
0.587056
],
[
-2.04133,
0.428201,
-2.403903
],
[
0.663124,
0.423794,
-0.087299
],
[
-3.133486,
-0.760032,
0.103144
],
[
0.229858,
-0.703855,
-0.466581
],
[
0.598253,
-1.004337,
1.263292
],
[
-0.225779,
1.17236,
-0.334871
],
[
0.473409,
-0.437513,
-0.315382
],
[
0.550884,
0.199015,
0.817233
],
[
0.128002,
-1.36807,
-0.610298
],
[
0.210052,
0.606221,
-0.832286
],
[
0.500848,
0.881608,
-0.203592
],
[
-0.461931,
-0.029231,
0.299656
],
[
0.701795,
-0.121303,
0.531214
],
[
0.069779,
-0.078495,
-0.033325
],
[
0.008992,
-1.832644,
-1.067218
],
[
-0.067747,
1.553235,
-0.068587
],
[
0.368125,
0.042003,
1.772498
],
[
0.687593,
1.175395,
-0.590491
],
[
0.035223,
0.195304,
-0.040896
],
[
0.589077,
0.173109,
-0.180008
],
[
-0.149499,
0.058488,
-1.439724
],
[
-0.032278,
1.575983,
0.403842
],
[
0.948999,
-0.458313,
-0.132995
]
] |
[] | null | null | null | null | null | null | 3.923133
| 1.404262
| null |
CO_1257595199113645263379886
|
12575951991136452633798865514282703737076566501982444953587529185456246988204749664357424546764865800114442377983057367546340690383130472246162713064919265
|
12296579977853386732626260190799807130214354021748498501170369391688444650960039390637609622067306175986211474189362451364497379655534430933558995586098981
|
[
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] |
[
[
2.654542446112,
1.4815221650239998,
10.305905415647999
],
[
0.95440241056,
3.4617157614559995,
2.42384962416
],
[
6.966886035599999,
3.5342092198239996,
6.870789547184
],
[
10.907115497056,
1.8822486779519998,
9.023455887279999
],
[
9.015646543695999,
9.991005119952,
5.507577843711999
],
[
2.3955653629439997,
6.291148129007999,
1.9572686886559998
],
[
2.3992403481599998,
3.0768923095519995,
4.152634856975999
],
[
5.895529408032,
5.534429298191999,
2.130080493456
],
[
4.222448638624,
7.1377290983199995,
0.631102148656
],
[
0.8767902227839999,
9.567867759679999,
5.820596896975999
],
[
7.499124519472,
0.069365345952,
7.2482739661119995
],
[
1.737239886304,
0.18888986512,
8.348155478928
],
[
4.722618501504,
6.8551599225599995,
4.586173737904
],
[
7.610960007071999,
3.187688738832,
4.160236388895999
],
[
4.05839773608,
0.763576615728,
8.473914348015999
],
[
7.629619307007999,
5.073590527087999,
9.550466267184
],
[
2.615178541968,
7.366770364415999,
5.251182000159999
],
[
2.613428549008,
8.773578767503999,
7.0283326634079994
],
[
7.714450215743999,
10.494489031999999,
9.47801655864
],
[
9.629522199152,
2.188869319456,
0.31439717271999995
],
[
7.284630069855999,
5.785870474176,
5.16395578856
],
[
2.848376041344,
8.353361707983998,
2.958352161424
],
[
4.829182135311999,
4.701717023087999,
5.978315012496
],
[
5.447804646672,
5.209652479728,
10.611301062079999
],
[
0.651916127424,
7.872430830207999,
0.5935757371199999
],
[
1.1353079328,
9.484218096191999,
1.8856064769439997
],
[
2.746099890288,
8.877364287488,
10.278003965392
],
[
8.802388026608,
0.049688862608,
0.54900560392
],
[
3.140942051888,
10.523724851887998,
4.845205508352
],
[
0.7148064994239999,
5.454957742895999,
6.64302796344
],
[
5.553788595312,
4.712698228912,
8.265862059984
],
[
5.45549367824,
8.922153169807999,
10.356666148943999
],
[
2.4783290924959998,
5.356192515216,
4.391629208032
],
[
7.655420765711999,
7.296562834351999,
10.163532550895999
],
[
6.15089713072,
8.005933418144,
1.893973630784
],
[
10.659360243744,
8.551099975008,
4.18445191648
],
[
5.507249720032,
9.943252187056,
4.920903641328
],
[
7.937519630863999,
5.371647140544,
1.2503918448319997
],
[
10.372744209263999,
0.6652488862879999,
6.904400349472
],
[
7.414785796256,
6.64051234856,
7.407403013456
],
[
5.635349204703999,
1.8155301963519999,
10.05485798808
],
[
7.989811608,
0.495937067408,
4.2668218976159995
],
[
4.781822950832,
3.4516751768479996,
3.453917355328
],
[
7.9847694407839995,
3.1005281519679997,
10.331892811104
],
[
9.3288296588,
7.406188955839999,
1.807097417776
],
[
3.165562265344,
6.498194171087999,
7.334570493951999
],
[
5.350340976256,
9.840976035999999,
7.30326749488
],
[
8.398719338015999,
8.784220912192,
7.9334290223199995
],
[
2.1967224128639997,
3.7846769622239993,
9.225153513376
],
[
6.225818704319999,
0.14934002422399997,
1.106039300544
],
[
4.71005136456,
9.727510867456,
2.781001312384
],
[
9.093149356911999,
4.471111700784,
7.247202095423999
],
[
3.2361963561919995,
10.643249371056,
0.9177072456799998
],
[
9.818105815504,
0.35657200305599995,
2.577761504992
],
[
10.522456106992,
6.124133175887999,
3.6508900004319997
],
[
5.113118493071999,
7.846443434752,
8.393939669744
],
[
10.605351086016,
4.088191366224,
9.200172363872
],
[
9.002324722288,
2.04464802464,
5.571911959904
],
[
10.161082560752,
3.927509200128,
4.910709932336
],
[
8.126507933088,
7.794742080239999,
3.925463895856
],
[
3.4292862044159995,
2.829804241056,
7.291684728976
],
[
1.073653493328,
3.010709763296,
7.180691425487999
],
[
6.130258151247999,
2.3094438343999997,
1.660349570624
],
[
10.888674946239998,
10.798462809152,
10.301585120528
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_48000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_2530_K",
"Interstitial-enhanced_Training_Set_47",
"Vacancy-enhanced_Training_Set_47"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1014536725529597709030518
|
10145367255295977090305182205581102533212847362476782222289268815459051790849500539105296923389344049509170319208517765518978340443297088699220113252919754
| 2025-04-16T21:29:37
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -329.206936
|
[
[
-0.93081452,
0.53997852,
1.34263964
],
[
-0.98252381,
0.46113368,
-0.86084662
],
[
1.15571442,
0.08635736,
-0.74073315
],
[
-0.45656139,
0.19830173,
-0.18012461
],
[
1.27811666,
0.83227456,
-1.10373098
],
[
-2.30068133,
-0.34888578,
0.18700171
],
[
-0.07833963,
-0.34751011,
0.36062158
],
[
-0.93675724,
-0.51804546,
0.0243928
],
[
0.54354033,
-0.22765249,
-0.61664844
],
[
1.2101396,
-0.99288057,
0.93059594
],
[
-1.51246927,
-0.76360148,
2.43139245
],
[
-1.91301976,
-0.21301827,
-0.77556114
],
[
-0.45668006,
-0.46193103,
-0.38671689
],
[
-1.17832901,
0.78068559,
0.00801389
],
[
0.27356171,
0.1679322,
-0.9769022
],
[
0.44348506,
-0.20722656,
1.20922842
],
[
-0.80376163,
-1.70702026,
-1.36532286
],
[
1.04595893,
-0.92277852,
-1.61696273
],
[
1.03156873,
-0.11179691,
-0.34005513
],
[
-0.4869143,
0.62037891,
-0.22065161
],
[
-0.12469127,
-1.3186892,
-0.88877109
],
[
0.30970782,
-0.21059944,
-0.98778289
],
[
-1.0131232,
0.49289389,
0.17477573
],
[
-0.94144527,
-0.12517376,
1.20807973
],
[
1.02901965,
-1.78961281,
-1.67053378
],
[
-0.02074556,
-0.48348185,
-1.03884836
],
[
0.32794033,
-0.60757481,
-1.02557956
],
[
0.87125169,
0.04994135,
2.24245134
],
[
1.14649102,
0.2549521,
2.32621696
],
[
0.41151834,
-0.9135472,
-0.23450896
],
[
0.24330835,
0.01475796,
0.04827838
],
[
0.91247549,
-0.60747134,
-0.80033858
],
[
-0.05684788,
-0.07880368,
0.83182485
],
[
0.51787647,
1.55424135,
1.05220004
],
[
0.57483338,
0.45864021,
0.71010518
],
[
-0.98302846,
-0.77952272,
-0.56246506
],
[
-0.03013623,
-0.07020405,
1.03427018
],
[
0.7134389,
2.12443924,
0.25105997
],
[
0.42389586,
-0.16340674,
-0.48269208
],
[
1.7187475,
0.73789534,
1.33354138
],
[
-0.85885778,
0.37560369,
0.22245011
],
[
-0.1877453,
-0.3258461,
0.61509416
],
[
0.7605832,
-1.68975546,
0.1912525
],
[
-0.15979801,
0.92371859,
-3.22380209
],
[
-2.11535869,
0.8620689,
-1.50414444
],
[
0.55405332,
0.4630398,
-0.84175767
],
[
-0.82644892,
0.03480072,
0.95436505
],
[
-1.17590419,
1.41075556,
1.20542886
],
[
0.9239162,
1.99184901,
-0.00047108
],
[
-0.65034948,
1.09616996,
-0.95647897
],
[
0.89743885,
1.21315387,
1.7098293
],
[
0.90894532,
-0.98059605,
-1.79515188
],
[
0.99765673,
0.55187882,
-0.46080515
],
[
-0.90500145,
-0.18247221,
0.48554679
],
[
-0.24339495,
-1.61314548,
0.36456819
],
[
0.75070131,
0.69993596,
1.41209009
],
[
0.6285376,
0.28283589,
-0.44536754
],
[
-1.13304139,
-0.73505119,
0.41118838
],
[
-0.23093365,
0.85287775,
-0.9665917
],
[
-0.93693717,
1.94611683,
2.84463282
],
[
0.72649927,
-0.97867983,
-0.79355149
],
[
-0.42367497,
-0.83728021,
0.43048346
],
[
1.72339372,
-0.76634776,
-0.68972115
]
] |
[] | null | null | null | null | null | null | 3.571716
| 1.566008
| null |
CO_1642444940673374509327736
|
1642444940673374509327736540062042490103828411404264821039338670630748238193686048167230045886602233788757513895870059548093186374876885778188314245787378
|
12148830508552976040543896062787017270589258145256488139044202290624738431426363274063215552855928955462454548194977414731641650218779630764613332266988714
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
0.061299910399,
0.12427359354800001,
10.575350045036002
],
[
1.272766403384,
9.746794515617001,
4.538517749743
],
[
10.660005104877001,
5.7672635409740005,
0.354928178461
],
[
10.842627921732,
5.678097460621,
5.566537849790001
],
[
5.36220485378,
0.44497468834700005,
0.36596400662100004
],
[
6.786406629078,
1.572440453474,
6.949822669831001
],
[
5.553116351513,
5.553475255931,
0.28549118401300005
],
[
5.426662504187,
5.786240378684001,
5.701499617463001
],
[
4.054358758338,
4.087322301536,
1.758877704076
],
[
3.8320945864000002,
4.461389933568,
6.8342395096590005
],
[
4.14104989742,
9.821427432096002,
1.410909487
],
[
3.9986817164379995,
1.3297402431930003,
4.534053120485001
],
[
9.32664682259,
4.455104191197001,
1.7019475450350003
],
[
9.371082792262,
4.372572426615,
6.828967474426
],
[
8.344272027153,
8.930385938402,
0.703526393162
],
[
7.937566454682999,
8.353268533495001,
5.758822126046001
],
[
10.732220309132,
2.972021939686,
2.7645212976030002
],
[
1.098947939138,
1.6226723975510002,
7.159003330761
],
[
10.518103182113,
8.825206275619001,
2.918982245051
],
[
10.759868126010998,
8.212357274602,
8.403141973614002
],
[
6.771666944937,
1.692849650037,
1.9509673402470002
],
[
5.36108306139,
3.080861023273,
8.478494274452
],
[
5.355198986073001,
8.224658306086999,
2.790261697669
],
[
2.6020303630850004,
2.8920303418130007,
5.552735262863001
],
[
3.9287771370630002,
1.6293165747970002,
9.728886370003
],
[
3.9243746054910003,
6.880918065329,
4.2325684211870005
],
[
4.083782915706,
6.959918246333001,
9.896855658837
],
[
9.311374571683,
1.47060607496,
3.84368592812
],
[
10.593816074715,
3.0664477303500006,
8.162566012723001
],
[
7.9695288355819995,
5.897999053229001,
3.096953235817
],
[
9.299336521462001,
7.1863759111870005,
9.941433194176
],
[
2.4646281275,
0.230074341234,
3.0042700098230006
],
[
3.974409208006,
9.595458041593002,
6.900690266049001
],
[
2.433808823921,
5.391376834995,
2.7632455265450004
],
[
2.6180657054280005,
5.524028565868,
8.490955988644
],
[
8.231674400005998,
10.694634271493001,
2.737111053249
],
[
8.075842152793001,
0.32147063660400005,
8.325122360457001
],
[
6.719703664043999,
4.238308260608,
4.465596706078
],
[
7.9790722667319995,
5.716083839832001,
8.533267650099
],
[
1.055056407197,
4.125276126966,
4.167554948717
],
[
1.2178090900500003,
4.188142714245,
9.80608943792
],
[
2.601157902435,
8.181976697212999,
5.641430951689
],
[
1.3674987069709998,
9.508493453666,
9.666376528712
],
[
5.327105150611001,
2.789160819154,
3.5583134573800006
],
[
7.0908968140990005,
4.105120563320001,
10.024912125841
],
[
6.704821857372999,
9.472380798547002,
4.201782550755
],
[
5.3798955121739995,
8.596841148806,
8.576907120935001
],
[
2.6559320263379997,
2.7433756236410005,
0.20828764742200004
],
[
2.519748879129,
10.876374219176,
8.265988805902001
],
[
2.7821456747670004,
8.237688105991001,
0.395887385195
],
[
5.380646499241,
10.763471696814001,
5.506653641425
],
[
9.481600349126001,
1.618661506827,
9.681684397259
],
[
8.096702923736,
2.763668642048,
5.552790259413
],
[
6.901399463364,
9.99154168103,
9.909056326181
],
[
9.485564122823,
7.3349127651,
4.33368434809
],
[
1.053335447445,
1.361518348336,
1.341768322239
],
[
10.591397957033,
0.261402691698,
5.691587821591
],
[
1.212251994886,
7.202697700853,
1.695540788958
],
[
1.27559955231,
6.797842513715,
7.156518628925
],
[
8.278682066335,
2.5914071933450002,
0.30608110693100005
],
[
9.329707480763,
9.768645360759,
7.131125563855001
],
[
6.907673978422,
7.210736268297,
1.431608286367
],
[
6.464790343406,
7.126810066079001,
7.272558939664
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_119"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1050572644716191972448196
|
10505726447161919724481966473426266767405554889298191055421852294347390780240876722304556353966765701224787531378950104566931291446619306270207565164186118
| 2025-04-16T16:23:37
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -334.76438
|
[
[
0.028992,
-1.924411,
-0.512452
],
[
-0.041003,
-0.431118,
-0.586008
],
[
0.225049,
-0.096752,
0.021953
],
[
0.482178,
-0.589266,
-0.080792
],
[
1.006193,
0.78728,
0.481587
],
[
-1.006714,
-0.21622,
-0.768448
],
[
-0.109532,
-0.412095,
0.503732
],
[
-0.323154,
-0.159473,
0.097045
],
[
0.333697,
0.114623,
0.560507
],
[
-0.031865,
0.028655,
0.766154
],
[
0.151396,
0.003989,
0.344386
],
[
-0.523785,
-0.325958,
0.606756
],
[
0.519319,
-0.001869,
-0.521444
],
[
0.477858,
-0.720059,
-0.080355
],
[
-0.207796,
-0.292346,
-0.717644
],
[
-1.035892,
-0.633909,
-0.616304
],
[
-0.455925,
-0.660892,
0.05282
],
[
0.327181,
0.319824,
-1.022317
],
[
-0.685529,
-1.364487,
-0.059422
],
[
-0.056635,
0.201671,
-0.006521
],
[
0.240934,
0.110908,
-0.206568
],
[
-0.498314,
0.841639,
-0.768122
],
[
-0.480178,
-0.143754,
0.680958
],
[
-0.792784,
-0.072168,
1.629405
],
[
0.96855,
0.714013,
0.009183
],
[
-0.234128,
0.704966,
-0.16248
],
[
-0.36728,
0.572552,
0.350427
],
[
-0.168747,
0.921679,
0.877227
],
[
-2.071022,
-0.242136,
-0.32138
],
[
0.038995,
-0.187265,
1.35239
],
[
0.957003,
0.683383,
-1.373544
],
[
0.306872,
0.327938,
0.31537
],
[
1.034263,
-0.307358,
-0.280557
],
[
0.111393,
0.689716,
-0.198039
],
[
0.208524,
-0.557444,
-0.456517
],
[
0.229783,
-0.548438,
0.652756
],
[
0.497094,
0.990296,
0.393526
],
[
-0.115297,
-0.349099,
0.043588
],
[
0.016956,
-0.007409,
0.239665
],
[
-0.528875,
0.189242,
0.461237
],
[
-0.029763,
-0.246439,
1.027294
],
[
-0.315103,
-0.677432,
0.546166
],
[
0.217598,
-0.185414,
0.261978
],
[
0.071543,
-0.121201,
-0.494626
],
[
-0.62039,
-0.371072,
-0.819263
],
[
0.75143,
0.131923,
0.509948
],
[
0.041291,
-0.051482,
0.508772
],
[
-0.507072,
0.063673,
0.283444
],
[
-0.055041,
0.516155,
0.239021
],
[
0.298031,
-0.351005,
-0.623154
],
[
0.041524,
0.768787,
-0.12583
],
[
0.120492,
0.770428,
-0.445698
],
[
1.199864,
0.289658,
0.305375
],
[
0.225342,
-0.26007,
-0.920398
],
[
-0.706641,
-0.858699,
1.301339
],
[
0.384729,
0.432852,
0.039425
],
[
-0.389673,
-0.508659,
-0.249162
],
[
0.185951,
0.183529,
-1.397988
],
[
0.522602,
1.238135,
-0.615235
],
[
0.213186,
0.604717,
-0.335056
],
[
-0.778972,
-0.418578,
-0.279257
],
[
0.608175,
0.93566,
-1.167764
],
[
0.09312,
0.156083,
0.748911
]
] |
[] | null | null | null | null | null | null | 2.10975
| 0.932947
| null |
CO_3532364001447934779438023
|
3532364001447934779438023915096516772674293596151261468505618906863686236737033542169691038032365758872591854026777412836548546148275033045028059205020550
|
11975513705139984735538268349719609407468840456259390287613363409271176520354590677565081537437145661937387744800625843170845948924317375595280205426206127
|
[
[
10.95619,
0.000883,
-0.130031
],
[
0,
11.074319,
0.041304
],
[
0,
0,
10.911943
]
] |
[
[
5.141334587969999,
5.056560813463999,
6.317254132349001
],
[
5.3135330262,
4.925244342554,
0.9063906541240001
],
[
5.2286444660799996,
10.443803219468998,
6.257952079075001
],
[
5.206841647979999,
10.30613660281,
0.8923168415270001
],
[
10.784835188399999,
4.864499682619,
6.179131845484
],
[
10.77520469739,
4.843247288301,
0.799458949984
],
[
10.43324009511,
10.540126279679999,
5.885451652581001
],
[
10.763678785509999,
10.472522044826999,
0.8380176822390001
],
[
3.87894046379,
0.635258698068,
2.180164019083
],
[
3.88903111478,
0.681760576792,
7.614408957800001
],
[
3.88541557208,
6.236450432378999,
2.234128473324
],
[
3.8294842221299996,
6.34978050531,
7.692899661766001
],
[
9.23474247101,
0.7154254388219999,
2.2038109399000003
],
[
9.31739596837,
0.806319036207,
7.5735035393
],
[
9.35035218789,
6.27339182732,
2.13172633936
],
[
9.50817610484,
6.206072687414999,
7.690655625575
],
[
5.26496423593,
2.126294895517,
3.5719398346050006
],
[
5.232533913529999,
1.999546700882,
9.160141722903
],
[
5.32583682757,
7.707989138163999,
3.581450881043
],
[
5.3885829277,
7.58313124838,
8.913256217182001
],
[
10.75652439344,
1.9942332538889997,
3.4614004145300004
],
[
10.849630096059999,
2.0082276225199998,
8.924219324776
],
[
0.12613861547,
7.3524831107779995,
3.274192738321
],
[
10.78579933312,
7.704298455811999,
8.854975930416
],
[
3.7923975189799997,
3.4195680805499995,
4.940032382004
],
[
3.91478911747,
3.420740748038,
10.500979822702002
],
[
3.9659764371499997,
8.886884765667,
5.020169000391
],
[
3.8927233508099994,
8.782204398741,
10.281557589181
],
[
9.597666264759999,
3.4458612606039996,
4.883844423318001
],
[
9.41256143471,
3.395081664023,
10.199793609439002
],
[
9.37742493338,
9.015262501785,
10.440731480047
],
[
2.48434895107,
4.698878734132999,
3.458092223316
],
[
2.47360092868,
4.914229075184,
9.163284832333002
],
[
2.6471360220899998,
10.264180124007,
3.6838512219300004
],
[
2.4874385966499997,
10.301454485472,
8.951312775688
],
[
8.05687535268,
4.866705102076,
3.510483798898
],
[
8.01710438298,
4.717409002347,
8.897799842392
],
[
8.22792339096,
10.42970369938,
3.8671340386210007
],
[
8.03479862983,
10.414837472959999,
9.006975357426
],
[
1.2490385285699999,
0.628811902917,
4.866556236299001
],
[
1.19441096523,
0.5846209674689999,
10.268058722957
],
[
1.29270990191,
6.223461712483999,
4.882910570659
],
[
1.05779823212,
6.2898333224859995,
10.424586562978002
],
[
6.65613741737,
0.7610542258149999,
4.959406759722
],
[
6.654877455519999,
0.6083835625359999,
10.476661777324
],
[
6.555274732229999,
6.190164540753,
4.851284452102001
],
[
6.70518828,
6.1793127159029995,
10.267790015355
],
[
2.52875438914,
2.0528731256239996,
6.299761814198001
],
[
2.5112354413299998,
1.9232025125359997,
0.77229235327
],
[
2.4230161994499997,
7.694510303555999,
6.383088943818
],
[
2.47021546597,
7.54257445084,
0.9024098705670002
],
[
7.964470846219999,
2.169624782637,
6.301973143743001
],
[
7.88859923047,
2.1064729009239995,
0.7623609213920001
],
[
7.64041961459,
7.240961234687,
6.715730524662001
],
[
8.005622295859999,
7.683099630843999,
0.7159285623710001
],
[
1.0930771639199999,
3.288186298072,
2.131931772303
],
[
1.2370634129,
3.5281783951879993,
7.7208807957040015
],
[
1.1837177237899998,
9.083783411314998,
2.3615010760920003
],
[
0.8888099575599999,
9.051001808001999,
7.513526480635
],
[
6.6291523214,
3.4505279403689997,
2.231493191297
],
[
6.533526695079999,
3.5219385167759993,
7.6369032987950005
],
[
6.75651803015,
8.996678977953,
2.398196547826
],
[
6.65174398518,
9.113183444022999,
7.553759863651
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Interstitial-enhanced_Training_Set_77",
"Vacancy-enhanced_Training_Set_77"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4486371967502632551376421
|
4486371967502632551376421384414729276274882442380439383433792730141281233492217587060294272834680886629111184515865877119187729945653977892563346938723919
| 2025-04-16T20:28:34
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -329.70946
|
[
[
0.53288175,
-1.70354037,
-0.42453925
],
[
-1.29997522,
-0.86200332,
1.96110105
],
[
1.12671369,
-0.87330935,
-0.09258237
],
[
-1.89340705,
0.03406804,
-0.12285601
],
[
-0.00185718,
0.90090512,
-2.76389054
],
[
-0.00919475,
1.28118154,
0.13379496
],
[
0.55250275,
0.0487148,
-0.55064461
],
[
-0.33302771,
-0.27224162,
0.76293471
],
[
-0.22297249,
-0.97660956,
-1.02384361
],
[
-1.98598364,
0.19923383,
-0.06274618
],
[
2.23049366,
-0.15901981,
0.25556704
],
[
0.75869131,
-0.7619804,
-0.04496807
],
[
-0.8536217,
0.41869341,
1.40179462
],
[
1.02320542,
2.27183445,
0.66277135
],
[
2.23968585,
2.19602917,
2.7841813
],
[
-0.17765113,
-0.51912728,
-0.27882005
],
[
0.50955822,
1.08885619,
0.25029697
],
[
0.39243028,
0.53092092,
-1.30045811
],
[
-1.18201906,
-0.68833712,
-0.83881556
],
[
-1.36081487,
0.29643699,
-1.07807307
],
[
-1.51519683,
0.75552805,
-0.67252765
],
[
-0.48795035,
-0.10199543,
-0.42465617
],
[
0.71079675,
-0.64984032,
1.01421875
],
[
0.15965786,
-1.71824392,
-0.03720669
],
[
0.41843643,
0.35373094,
-0.63138661
],
[
-1.17221517,
-1.36131093,
1.23611182
],
[
-0.86022548,
0.92522341,
-1.7041728
],
[
1.46144118,
-0.2166009,
-0.9157205
],
[
0.24483759,
-0.98416381,
1.056931
],
[
-0.55617796,
0.37614039,
-0.40198602
],
[
0.5869616,
-0.77896751,
-0.03293097
],
[
0.91438832,
-0.38216949,
1.38392013
],
[
0.39079453,
-0.09732253,
1.18226677
],
[
-0.48813902,
-0.49970176,
-1.50865171
],
[
0.52379774,
-0.12852801,
0.53410216
],
[
0.97116498,
-0.69419166,
-1.16471148
],
[
0.93542034,
-0.37531204,
0.95428969
],
[
0.09621098,
-0.1125118,
0.55268653
],
[
-1.25089086,
-0.4718458,
0.8433071
],
[
-0.58974608,
-1.28284418,
-1.07343899
],
[
-0.00211744,
-0.59586057,
0.18948875
],
[
-0.09994794,
-0.80042227,
-1.57736742
],
[
-0.64826533,
-1.19131853,
-1.59833807
],
[
-0.13301136,
0.82347774,
-0.94948632
],
[
0.79026994,
2.03630221,
-0.63132337
],
[
0.22170429,
0.29555889,
0.09785368
],
[
-0.97472078,
-0.37744046,
-0.62672223
],
[
0.7146177,
0.33829747,
1.00909503
],
[
0.92127459,
1.9755677,
-0.19465135
],
[
-0.56577051,
-0.31300299,
0.56538959
],
[
0.36331052,
-1.41090024,
-1.29376513
],
[
-1.17260428,
0.42903705,
1.39903899
],
[
1.37705162,
-1.29565577,
-1.19772933
],
[
-0.12274394,
1.29534716,
-1.30496529
],
[
-1.76248127,
1.73625909,
1.0010841
],
[
1.62644938,
-0.84480456,
0.50933916
],
[
0.09093128,
1.69024705,
-0.95217304
],
[
-0.09370784,
0.3793279,
0.8928949
],
[
-0.20313937,
-0.60788433,
0.79191038
],
[
0.71807727,
0.99132632,
0.660289
],
[
-0.35126578,
0.02516051,
-0.63050337
],
[
-0.76985758,
0.66570555,
3.24955576
],
[
-0.46305783,
-0.25010323,
0.77043665
]
] |
[] | null | null | null | null | null | null | 4.194091
| 1.591886
| null |
CO_3598447018176734552622330
|
3598447018176734552622330924750641169736573049784639078605490301412848788299540356207608135338684579996682201367651045541073723293260871112010444874454950
|
4768319170330508574303684543869217428956479655615876688735779314808013961883942119535061030651561129950083363499909710136773166463302671417103586835691272
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
8.124166702979,
0.17762999834000004,
8.127488541203
],
[
1.8156984287439997,
9.922728084629002,
3.9565752983020004
],
[
8.197948298373,
5.958241371581,
2.5837610373540003
],
[
9.897412839162001,
4.5020768837050005,
6.707785768809
],
[
2.9722209564460007,
0.373272240627,
2.697459328212
],
[
8.403295696578,
3.129272720551,
5.381584532631001
],
[
4.150757447259,
7.202717471971001,
9.73964836152
],
[
5.719911291728,
3.020651420074,
8.219267381121002
],
[
5.589414158857,
5.876201691534001,
0.193482777421
],
[
7.206130718811001,
1.7396807853900003,
6.759803537139001
],
[
1.3052962065190001,
1.8982409280249999,
1.425998482138
],
[
4.269356856596999,
7.170560244121001,
4.007308078197
],
[
0.28775728550300006,
3.2413056711490005,
2.906236679876
],
[
4.053575108713,
1.527417711115,
4.245227917385001
],
[
1.430061024052,
6.9470330805580005,
1.0914623499020002
],
[
8.258506688349,
8.901428622166,
10.654285073965001
],
[
0.228996289417,
6.0133100479340005,
5.504518871692
],
[
1.494662293118,
1.6790037752060003,
6.999105349262001
],
[
1.723244152396,
7.466912903709,
6.946073683539001
],
[
8.630919017336998,
8.419142769178,
5.5181581374510005
],
[
5.6887330262299995,
2.739572669084,
2.876312221685
],
[
7.061320279318001,
4.417617847202,
9.724147377883002
],
[
2.7698693305660003,
8.691322431797,
10.870448674821
],
[
2.8701574342770004,
3.2553249124579997,
5.634764924848
],
[
5.711632822496,
0.12957777552299998,
10.694211930749
],
[
4.462305670381999,
9.925789222492,
1.2945863658480001
],
[
4.532723244962,
9.715517585634002,
7.067124534140001
],
[
6.967197049365001,
9.790575380228,
4.247645073412
],
[
0.005686702638,
3.0850997253600005,
8.139764483484
],
[
8.344142368295,
2.878848868357,
0.21078280635600002
],
[
7.0638462833340006,
7.404633602926,
1.111223989315
],
[
7.005456473973001,
7.365567691978001,
6.8050114197000005
],
[
5.614155296955999,
0.34153784413399996,
5.464507777433
],
[
5.689669548648,
5.924078581291001,
5.568672500533001
],
[
2.9288525394460003,
5.9042629448940005,
8.119981240539001
],
[
9.731881302012003,
9.809759234755001,
1.3992537230280002
],
[
6.202992209821001,
9.111656389948,
8.469309839413
],
[
4.391999112161001,
4.489735279362001,
6.8791761467270005
],
[
9.747972325651,
4.385863684623001,
1.4364567706740001
],
[
1.6759983528809999,
4.716837607243001,
4.323226141621
],
[
1.283476299256,
4.700626900557,
9.360906629206001
],
[
10.796841086495,
5.813126126606001,
0.06208322844400001
],
[
0.046014993872000004,
0.536123440378,
0.207198441176
],
[
2.9732875702560007,
5.653632141871,
2.683100437236
],
[
9.485226945694999,
7.099400484193,
9.616636995223
],
[
3.1052211297329997,
8.5789328672,
5.445954031346
],
[
8.384242352945,
5.761695833645,
8.169711594731002
],
[
4.156868604424,
4.143098221744,
1.22645808084
],
[
4.104656259751001,
1.4923280498060003,
9.59966511652
],
[
2.9713608694399998,
0.251305173897,
8.084207309083
],
[
0.295120437771,
8.642193697401002,
2.787581301644
],
[
9.916639282074001,
9.818255320811,
6.741773197846
],
[
9.680606296593,
1.7419575956470001,
4.160126661708
],
[
6.935083660230999,
1.334838527127,
1.46996615225
],
[
5.857846087861999,
8.360230562442002,
2.704844068241
],
[
2.472330149882,
3.1844822042810006,
10.681596145936
],
[
0.34196522442800004,
0.225825729352,
5.461762097523001
],
[
6.964006145796,
4.437499960467001,
3.9601499177720005
],
[
0.20127155137199998,
8.625459945589,
8.325174581652
],
[
9.446947426334,
1.5224809023980002,
9.495075005266001
],
[
1.47269924761,
10.127409185164002,
9.668849298954001
],
[
8.442644102064001,
0.175680975115,
2.621007746709
],
[
9.804379723157998,
7.164600384628001,
3.8930007939170004
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_106"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4535344768496703726938912
|
453534476849670372693891234097208329184141619081486770305300307171287263334145641372954452406681020056411773353314684713284156277490156152761228944522444
| 2025-04-16T17:54:28
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -330.503639
|
[
[
-1.60885764,
1.65966121,
1.41401236
],
[
0.85683169,
0.48711092,
-0.24735502
],
[
1.25981585,
-0.68160198,
-0.69843729
],
[
1.07772602,
-1.44164771,
-0.59473003
],
[
1.45586808,
-1.08527916,
0.01943682
],
[
0.15750852,
-1.64721786,
0.25424127
],
[
-1.11541149,
-0.86249201,
-0.85724423
],
[
-0.57220207,
-0.4389436,
0.99202185
],
[
-0.44626402,
1.61157148,
0.92475059
],
[
1.14887124,
-0.38706992,
-0.23072752
],
[
-1.53864089,
0.57398111,
-0.89192266
],
[
-0.64703391,
-0.20341308,
1.00188545
],
[
-0.03995788,
-1.28157735,
0.84398084
],
[
0.70034207,
0.42192638,
0.61259755
],
[
-0.2147565,
1.07068202,
0.23086493
],
[
0.88057163,
-0.24130791,
1.1542969
],
[
0.95741338,
1.41802991,
-1.06630528
],
[
-2.28208839,
0.29676902,
0.99353008
],
[
-0.31651321,
-1.94108916,
0.88564572
],
[
0.01976769,
-0.55226661,
-0.14590453
],
[
-0.6945563,
-0.86136869,
1.28058846
],
[
-0.62962526,
-0.81331452,
0.25417044
],
[
0.22017676,
0.42920991,
-0.35347641
],
[
1.15992766,
1.59131843,
-1.8002564
],
[
0.87142556,
0.63951977,
-0.57041066
],
[
-1.54994954,
-0.79676503,
1.1390439
],
[
0.7855952,
0.38168627,
1.16125922
],
[
-0.4808028,
0.19870601,
-1.75893287
],
[
-1.45548786,
-1.55993304,
-0.9559688
],
[
0.82856459,
-1.73067526,
-1.3744169
],
[
0.12891411,
-2.04115584,
-0.26259234
],
[
1.06003445,
-0.3473096,
0.8646773
],
[
-0.27889803,
1.02271371,
-0.69157524
],
[
-0.56268667,
0.0431159,
0.04574816
],
[
-0.17591222,
1.44958861,
-0.2686302
],
[
-0.53679281,
0.26244118,
-2.00654982
],
[
-0.14446125,
1.15695878,
-0.97267532
],
[
-0.06198862,
0.14352583,
-0.08845304
],
[
-0.26689272,
2.14945283,
0.2488912
],
[
-0.29732798,
0.85999126,
-0.12098501
],
[
0.33867849,
0.23218221,
2.44322205
],
[
-0.17042226,
-0.51857276,
-0.17062324
],
[
-0.00747213,
-0.27387538,
-0.60756551
],
[
-0.52184665,
-0.87442443,
0.44537586
],
[
-1.51091455,
0.97173346,
1.70838578
],
[
0.57306898,
-0.6338724,
-1.40542227
],
[
0.24807286,
1.80760839,
-1.21998494
],
[
1.07915192,
0.93664963,
-0.04006941
],
[
-0.13542909,
1.33127227,
-1.29168243
],
[
-0.27886573,
-0.37150449,
0.52190384
],
[
-0.06807191,
-2.09043781,
0.8376407
],
[
0.93911465,
-1.38970849,
0.60828377
],
[
0.78431144,
1.03947477,
-0.293575
],
[
0.80081695,
-0.81591517,
-0.63732094
],
[
0.85729437,
-0.5636225,
-0.51088238
],
[
-1.05437132,
0.24057461,
-0.80598549
],
[
-0.48487567,
0.6921988,
-0.21114715
],
[
0.06827353,
0.50700178,
-0.05292769
],
[
-0.55668214,
-0.33916904,
-1.37427592
],
[
0.11154671,
-0.67284052,
1.1994544
],
[
0.04154812,
0.56050826,
1.88256285
],
[
0.50354563,
0.73344181,
0.82293969
],
[
0.79128132,
0.53776477,
-0.21240006
]
] |
[] | null | null | null | null | null | null | 2.709673
| 1.52288
| null |
CO_6859291747294672902047354
|
6859291747294672902047354278463574021647267944040208301954174016045260804238459287161288681345350342689338323378089416290069262875793209528615505247134409
|
5991767647381917911226754640729680668620649225541791818139551263725886168588324945252626173019654145193021831125316516334267427606808486649756686851232809
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
8.470739488892,
0.26193643943100003,
8.054620471148
],
[
1.3739036703020002,
9.709167664563001,
4.141223834005
],
[
8.120624726383,
5.745443451827001,
2.730848063262
],
[
9.544064160724,
4.512186269133,
6.983810786539001
],
[
2.6784936187560002,
0.209158408738,
2.746916815639
],
[
8.244171120163,
3.228492722735,
5.488789588487
],
[
6.044455903663001,
8.9224325875,
8.101777567978
],
[
5.661836863396001,
3.053147396605,
8.20787253975
],
[
6.843215869528,
6.9004614248089995,
1.163426763072
],
[
6.885637491391001,
1.6954305439400001,
6.834490853307001
],
[
1.643437315692,
1.6884823028740001,
1.446293550185
],
[
4.263071171297,
7.210060873585,
3.989790970216
],
[
0.17968070608900003,
3.0641411705340005,
2.733898067901
],
[
4.185803046174001,
1.550250985277,
3.899820776998
],
[
1.504508725404,
6.959451864246001,
1.321886298744
],
[
8.292537781783,
8.506402498280002,
0.192284233583
],
[
0.057137050271999994,
5.557582231026,
5.547080699717
],
[
1.7625280031929997,
1.466358351238,
6.889678005536001
],
[
1.414222018592,
7.255258928836001,
6.756283321612
],
[
8.494126586891001,
8.376613707744001,
5.559401752836
],
[
5.383142258116,
3.312745809261,
2.555557426167
],
[
5.156139110282,
6.2737116774600015,
10.542134434503
],
[
3.126245590049,
8.159111713238001,
0.038747747512000004
],
[
2.943047406673,
2.712817708324,
5.550621945583001
],
[
5.684528258446001,
0.276960828114,
0.218463111795
],
[
4.323018592548001,
9.807951880736999,
1.343085211684
],
[
4.247111656561,
9.767208390627001,
6.762634158663
],
[
7.036720802309,
9.718731253231,
4.451510150350001
],
[
0.33888200524100004,
3.1531309489970005,
8.087180519967001
],
[
8.029825800757001,
3.2835614607840005,
0.318891970557
],
[
9.670234917812,
7.484667724203,
9.574031606465
],
[
6.85967674617,
7.178413628568001,
6.792777794241001
],
[
5.584252055334,
0.250923888698,
5.498735856422001
],
[
5.579337958613,
5.800500286337001,
5.388239845296
],
[
2.8498731128339996,
5.559879860323001,
7.903871698993
],
[
9.667913363311001,
9.997436198241001,
1.6127161065050002
],
[
7.172860073029,
9.926876536982,
9.790456444219
],
[
4.319806455958999,
4.26560794773,
6.716750830958
],
[
9.745150860527,
4.298136581534,
1.3520304642710002
],
[
1.590613465585,
4.191956466661001,
4.254595800447
],
[
1.610876213948,
4.4121938407700005,
9.370253523116
],
[
0.10711787121399999,
5.802243299871,
10.759725200887
],
[
0.149919298317,
0.44525893831700003,
0.059076570153
],
[
2.8266580863189996,
5.79018491179,
2.8174526351330003
],
[
8.327137456129002,
5.8805789890760005,
8.226903592413
],
[
2.82356401944,
8.503635520216,
5.516577999592
],
[
6.742264999776,
4.462608965092001,
9.724997050417
],
[
4.015489815853001,
4.610972594057,
1.177294628117
],
[
4.419855158077,
1.5271987659610002,
9.711303971364
],
[
3.139788688622,
0.251533882466,
8.240031081078001
],
[
0.14236870013100003,
8.532744562440001,
2.6144365379300005
],
[
9.753941548365999,
9.942781457862,
6.712948379575001
],
[
9.544935929938001,
1.6257978930600003,
4.169920123961001
],
[
6.777854528434999,
1.80027267144,
1.6269881180330001
],
[
5.675452503814,
8.571906432269001,
2.8004255031420002
],
[
2.992112170004,
2.948155727559,
0.012876109264000003
],
[
0.25151464546200003,
0.33698525743,
5.446532649650001
],
[
6.825296431946,
4.361962920303,
4.058650926105001
],
[
0.240478035109,
8.672161323682001,
8.260149967966
],
[
9.632271306997001,
1.9295246973030002,
9.394340727955
],
[
1.7864275457989998,
9.729526969088,
9.482141950860001
],
[
8.083064203840001,
0.23854864732400002,
2.8724129492410007
],
[
9.629982208847,
6.971574582223,
4.0425824689350005
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_125"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4544088808595044369779910
|
4544088808595044369779910855172847821729213939726818396961065110487483127223884970196827103440428077684637965983520296132500677902668409196452367900822085
| 2025-04-16T18:34:51
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -329.944385
|
[
[
-1.17835134,
-0.72128573,
-0.86520424
],
[
-0.18783138,
-1.30398381,
0.86098218
],
[
0.07667123,
-1.41272363,
-0.34283785
],
[
0.90508901,
0.39606085,
0.26344609
],
[
0.98990556,
-1.587135,
0.27085424
],
[
-1.71716154,
-0.91630004,
1.27333441
],
[
-0.0763573,
1.15197727,
0.41862933
],
[
-1.01645074,
0.47439936,
1.85462505
],
[
-0.6669554,
1.75703796,
-0.63937186
],
[
0.89576142,
0.04952432,
-0.43293608
],
[
-1.09164459,
0.21905135,
0.79764739
],
[
-1.42406869,
0.77892507,
2.17273252
],
[
0.49154752,
0.04408517,
-0.47519307
],
[
0.8016095,
-0.57684583,
-0.14870314
],
[
-0.44600345,
-0.97505449,
0.43077127
],
[
-0.33135181,
0.20466517,
-0.10133624
],
[
-0.04700035,
-0.58761015,
0.05848893
],
[
-0.94964273,
0.11652004,
-1.05173047
],
[
-1.58338677,
-1.18822335,
1.62568568
],
[
-0.90200848,
-0.55111722,
1.00274972
],
[
-0.07744612,
0.78559797,
0.39464126
],
[
1.10810725,
0.97714117,
-1.57938178
],
[
2.03485962,
0.63081968,
-1.02150174
],
[
1.09093555,
0.50291136,
0.14822847
],
[
-1.01227124,
1.26096087,
-1.59312262
],
[
-1.08757191,
-0.59307216,
2.3708176
],
[
-0.32871858,
1.26974622,
-0.58165238
],
[
0.60013896,
-1.0319379,
1.80530344
],
[
0.65293198,
-0.53873296,
-0.52943968
],
[
0.51668691,
0.37607603,
-0.82578013
],
[
-2.3220884,
-0.57040707,
0.36289952
],
[
1.05199348,
-0.3992526,
-0.05756807
],
[
0.36861783,
0.33800094,
-0.7947852
],
[
-0.99274302,
-0.91038402,
-1.33663063
],
[
0.8330575,
0.85616389,
-1.2558793
],
[
0.84514295,
0.18039233,
0.42180169
],
[
-0.28974238,
-0.87879621,
-1.65835813
],
[
1.73468507,
0.05133553,
0.44900612
],
[
1.28850678,
0.76057364,
0.85460737
],
[
0.07119335,
-0.08881627,
0.29334195
],
[
-2.02357717,
0.22382012,
1.14244412
],
[
0.04398498,
-0.56136689,
-0.01456826
],
[
1.83028948,
1.52713798,
1.01727215
],
[
-1.52428455,
-2.83020671,
-0.2638266
],
[
0.71357003,
-0.57465589,
-0.24764441
],
[
1.35940061,
-0.23342155,
-1.75598596
],
[
0.22247928,
-1.5268587,
1.7061928
],
[
-0.04371285,
-0.20540158,
-0.36665393
],
[
-1.24328493,
-0.89284586,
0.81913871
],
[
1.89540188,
-0.80968615,
-0.24585663
],
[
-0.38285409,
1.24766468,
-1.48235172
],
[
0.66231167,
1.38516601,
0.09247479
],
[
0.71083427,
-0.62507581,
-0.56546209
],
[
-0.06409685,
0.76679731,
0.28462254
],
[
-0.11220547,
0.08599866,
-1.7313645
],
[
-0.57564112,
0.55751567,
1.25113079
],
[
-0.32131071,
1.38768683,
0.92189132
],
[
1.02658697,
2.67769003,
-0.73300003
],
[
-1.58552162,
-1.2113842,
-1.31427625
],
[
0.21945342,
0.56841401,
0.27465045
],
[
0.53582296,
1.17663114,
-0.99044606
],
[
-0.42428503,
0.07798521,
-0.17773532
],
[
0.45199357,
-0.56189206,
-0.45982755
]
] |
[] | null | null | null | null | null | null | 3.225386
| 1.577741
| null |
CO_1305185140537447562320595
|
13051851405374475623205958147765276240654639119545548547887196584207778156396762795879594021610708711205239804468549596474460040837284111033780178173729038
|
3167084448131817552851032781378877077248012869343422063397539550879463179919869898134715076308097202465529462205052349317231471093315550141820981718864647
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
0.23006445569399997,
0.25678664171400006,
0.328532751577
],
[
1.2903051970669999,
10.078388494316,
4.161170158034
],
[
10.674994847116999,
5.819586084327001,
0.28004474582500005
],
[
10.852432268135,
5.7933638604299995,
5.779673441763
],
[
5.402402703859,
0.28783279553400004,
0.305275130612
],
[
6.951261242188001,
1.822658266343,
6.887597716098
],
[
5.595231498092,
5.481478635646001,
0.414483727776
],
[
5.293497643348,
5.871897739295,
5.572594212586001
],
[
4.05796454432,
4.304695560660001,
1.8086619603290002
],
[
3.874046338221,
4.405973525459,
7.116680976197
],
[
3.86400081364,
9.594195475254999,
0.9919588579840001
],
[
5.597651289957,
0.403392403332,
5.3572808884450005
],
[
10.746327693613,
3.0095834322540003,
3.0257199924650005
],
[
9.476163629461,
4.400906931880001,
7.0390092749090005
],
[
8.068595558823,
8.556252221074,
0.064086918682
],
[
8.209233992634001,
8.576230251341999,
5.644710403525001
],
[
1.258256914168,
4.490433520838001,
4.329337521199
],
[
1.4310974447300002,
1.773365130582,
7.272929846887001
],
[
9.693808496031998,
7.236400818745,
4.372934454849
],
[
9.566362619947,
9.928118479388,
7.078639618159
],
[
6.692600257688999,
1.806307841254,
1.442688171057
],
[
5.273094516865,
2.923109088682,
8.510663447544001
],
[
5.120776955749,
8.558703365173,
2.6996694476180005
],
[
3.949888647928,
1.6582186338059999,
4.138349606744001
],
[
4.130757633799999,
1.591689577671,
10.026382967623
],
[
4.065807685146999,
7.3089431696360005,
4.13973208227
],
[
4.489454175348,
6.754353728681001,
9.709723428834002
],
[
7.927458265879001,
0.34652726193399996,
2.63648764275
],
[
10.76424836198,
3.08947693684,
8.621115338007
],
[
9.235390156711002,
4.352833958409001,
1.7867551578490002
],
[
8.277886933951002,
5.9312892695590005,
8.17518020077
],
[
2.648426925365,
0.298236374195,
2.639755282722
],
[
2.6087834359919997,
8.569956496424002,
5.650004238012
],
[
2.667119558746,
5.9068348376460005,
3.0706553097890006
],
[
2.638295296739,
5.8282465407020005,
8.590339333086002
],
[
9.366865409685001,
9.898347024723,
1.3990031177200002
],
[
8.167926757412,
0.4602565698800001,
8.487863611571
],
[
6.658982009879001,
4.547755257816,
4.443013964205001
],
[
9.404896649390999,
7.152572731904001,
9.668251418709001
],
[
2.612891380444,
3.0410455102660006,
5.616757623065001
],
[
1.461534250994,
4.394121105951001,
9.819161885277001
],
[
1.333902657295,
7.248591917476,
7.137988335504001
],
[
1.4582324340840003,
9.881222029267002,
9.684492723308
],
[
5.639155619168,
3.2703473288150002,
2.986382256464
],
[
6.740042657006,
4.505421313230001,
9.550370726783001
],
[
6.629535311874,
9.729592410392,
4.208787157939001
],
[
5.404929250443,
8.587657803047001,
8.228558672456002
],
[
2.7921688337209996,
3.0952318092880002,
0.31353181458900004
],
[
3.0123212448250003,
0.4436337283320001,
8.340155205438
],
[
0.741316551347,
6.948503697381001,
1.9721649989630001
],
[
4.148479910932,
9.873345883478,
6.923174867026
],
[
9.545884240428,
1.4809103696860002,
9.946314650398
],
[
8.185584713406,
3.151975240525,
5.5471254624020006
],
[
6.717415419889999,
9.888617908276002,
9.633554174678002
],
[
8.150277458652,
5.8873340314,
3.3025395193350002
],
[
1.338478500231,
1.816581589109,
1.5087907645760004
],
[
9.496960037379,
1.354544297726,
4.175595796956
],
[
10.605895715916999,
8.613813631278001,
2.9790502584860006
],
[
0.072965341912,
8.614620673320001,
8.572570930354
],
[
8.085111451574999,
3.0429628175080006,
0.075373825278
],
[
0.053586690755,
0.299107758767,
5.849807222096001
],
[
6.850231427496,
7.146942614535,
1.6813141197240002
],
[
6.746589037486,
7.249821953883001,
6.920735394124001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_107"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1052993497722596725888225
|
10529934977225967258882258527920005897407585251698552424840151365243479533063232605358431617886704418942390476265690848736997982098868674911167302674100539
| 2025-04-16T18:04:40
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -295.470666
|
[
[
0.098373,
-0.392561,
-2.247331
],
[
0.48925,
-0.233476,
0.217384
],
[
-1.201083,
0.878431,
-0.125087
],
[
-0.332979,
2.849956,
-1.236895
],
[
-3.197912,
-0.341725,
2.204862
],
[
-0.147233,
-0.121642,
1.176284
],
[
0.446134,
1.335836,
0.94174
],
[
1.286004,
-1.177974,
-0.274298
],
[
-0.152983,
0.812848,
0.573029
],
[
0.269233,
0.986181,
-0.052695
],
[
-1.210069,
-1.027293,
-0.156041
],
[
0.204182,
-2.563347,
0.486229
],
[
-0.527824,
-0.534676,
-0.268379
],
[
-1.524917,
-0.309094,
0.260494
],
[
0.080373,
0.781515,
0.837463
],
[
-1.894878,
1.233192,
-0.103737
],
[
-1.080165,
0.689602,
1.737324
],
[
-0.185079,
1.125763,
1.030862
],
[
-0.451748,
-0.131553,
-0.180954
],
[
0.522406,
-0.116078,
0.327338
],
[
-0.702198,
-0.186849,
-0.464274
],
[
-0.184548,
1.036664,
0.040752
],
[
0.445003,
0.001201,
0.341401
],
[
0.235728,
-0.466531,
-1.416871
],
[
0.622077,
-1.318425,
1.416057
],
[
-0.043374,
0.382067,
-0.491805
],
[
-0.173933,
-1.137743,
0.607418
],
[
1.020866,
-0.256372,
0.699158
],
[
0.770482,
-0.435468,
1.478878
],
[
0.043801,
-0.545439,
1.834767
],
[
-0.271892,
2.698911,
-1.704421
],
[
-0.226854,
1.887629,
-1.282511
],
[
-0.473514,
-0.496118,
-0.957038
],
[
-0.016925,
-0.428369,
0.786126
],
[
0.205645,
0.21085,
-0.186517
],
[
-0.032252,
-0.150022,
0.033617
],
[
0.616674,
0.561557,
1.176586
],
[
0.023787,
0.079431,
-0.213964
],
[
1.131577,
-0.076424,
-0.38631
],
[
2.04706,
-1.081141,
-0.301306
],
[
0.494743,
-0.478008,
0.362705
],
[
-1.502144,
-1.573542,
0.244896
],
[
0.608831,
0.256072,
0.016863
],
[
1.210511,
2.3237,
0.302249
],
[
1.26561,
-1.697792,
-2.361964
],
[
1.15369,
-0.527061,
-0.325468
],
[
-3.930213,
-1.919813,
0.190953
],
[
1.12277,
0.399681,
-0.459981
],
[
0.385385,
-0.275147,
2.417311
],
[
0.262327,
-0.102611,
0.405947
],
[
0.4071,
-1.201548,
-0.650478
],
[
0.512667,
1.773919,
-1.824698
],
[
-1.213627,
0.038921,
0.051689
],
[
0.460932,
-0.519066,
-0.790761
],
[
-1.479522,
-0.596284,
0.618966
],
[
-0.290397,
-0.039563,
-0.717673
],
[
0.02601,
0.183082,
-0.221045
],
[
0.071771,
-1.600996,
1.550855
],
[
-0.761066,
0.69229,
0.17944
],
[
-0.846978,
-0.940981,
-2.7507
],
[
-0.383903,
-0.457653,
0.441021
],
[
5.548851,
0.112844,
-1.775179
],
[
0.331332,
1.904374,
-0.59118
],
[
0.019024,
0.221868,
-0.471105
]
] |
[] | null | null | null | null | null | null | 5.826984
| 1.607148
| null |
CO_1412859830261816835017873
|
1412859830261816835017873844869796026155287398283000910454843558980551143401288120834428540894464204404087246259009088096343275622669983728108102967441171
|
9726484260341227673002531411252493454257280597557064493335051156144357453943433749465932989362112131739094588439005023990460196800712809629809504948213348
|
[
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] |
[
[
5.16526828328,
10.164965357632,
5.5604604434719995
],
[
4.119986550816,
1.45156447304,
1.886284599216
],
[
3.348874027904,
1.6030263637279998,
10.604815150672
],
[
6.821931931231999,
6.911805007183999,
3.233363555088
],
[
8.298696302896,
7.715740835551999,
7.9811928926719995
],
[
9.4073059056,
10.340402151872,
5.274872529855999
],
[
9.730628042415999,
8.868669009968,
9.243375315071999
],
[
8.945165577231998,
4.8926850048479995,
5.522234034752
],
[
2.166731908512,
10.50520773888,
5.8220953284479995
],
[
8.197874833488,
1.0302317930079998,
10.204307386864
],
[
10.383681665264,
0.9388602855839999,
3.8659531977599997
],
[
4.901489656928,
9.039446447951999,
0.033413928079999995
],
[
1.1982529920799998,
4.605675221952,
5.418831325727999
],
[
1.836191050736,
10.306321038976,
8.709375900784
],
[
0.8607887246559999,
4.550025445824,
0.067604415536
],
[
1.482594035712,
9.339132742352,
0.6809331981919999
],
[
6.486009845103999,
2.3417421419679996,
7.972902301023999
],
[
4.761479282671999,
6.839344361184,
4.281478088656
],
[
0.916788499376,
6.701105854799999,
1.5665936977919999
],
[
3.7089241419679997,
9.01317467864,
3.1144624709119997
],
[
5.99224933144,
5.716887939183999,
10.384906660336
],
[
4.655112523072,
6.504231646799999,
6.6956371267999995
],
[
0.15735717947199998,
2.054404235392,
6.159165847455999
],
[
3.7200912845439995,
5.252264808304,
1.1661953085439998
],
[
5.552235476559999,
9.036394897728,
7.4495340939679995
],
[
1.08816749744,
7.844321568288,
9.626251899807999
],
[
0.246989631392,
4.860583571488,
2.8769009265919996
],
[
6.430633505375999,
2.3281031343359997,
4.20714713768
],
[
3.0009207401759994,
7.643542688496,
0.8684668187679999
],
[
3.7934050521119995,
10.775614463568,
7.525177539664
],
[
7.756285984943999,
8.632594959663999,
4.837953975024
],
[
4.99469865696,
0.107635504496,
10.212871414912
],
[
1.088090935248,
9.628319078991998,
3.9927839375359997
],
[
9.651867421759999,
3.0765751233279994,
9.512611731967999
],
[
7.448615347664,
3.057204888752,
0.580363290272
],
[
2.4067106306079995,
6.498916043183999,
7.843205947775999
],
[
6.730604173632,
5.571682273327999,
7.5636336349599995
],
[
2.849611973872,
2.571899028576,
7.653637960384
],
[
8.78348810264,
0.501077671728,
2.131010177216
],
[
8.606760688591999,
5.579929115152,
3.17962783376
],
[
0.875958976128,
0.8280857312159999,
10.794897198495999
],
[
3.2444978852959996,
5.475695159471999,
3.4014613163519996
],
[
10.089650035616,
10.723913109056,
7.577010143647999
],
[
1.123779854176,
2.369282656176,
3.8135955958879997
],
[
7.646211427759999,
1.201446729232,
6.547183036511999
],
[
3.800011275536,
7.112857323376,
9.707178136751999
],
[
7.733065765856,
6.747415043504,
5.8062360172480005
],
[
10.459456360431998,
4.809341590128,
7.917318149631999
],
[
6.3783305907839996,
4.787816676719999,
4.159558266624
],
[
9.882330557136,
6.3629853400159995,
9.639103410608
],
[
6.999064031151999,
10.020590938431999,
9.719876523167999
],
[
10.100565616704,
9.295886041328,
1.9312703557439999
],
[
6.61010622088,
0.682869127904,
1.3587054716
],
[
1.818012998864,
0.506305775696,
2.532217938208
],
[
4.966162834255999,
4.141402089663999,
7.67842223568
],
[
8.766513170928,
3.214988629008,
7.308834659984
],
[
9.940692822351998,
2.531353879184,
1.09030030136
],
[
10.052539247408,
7.670481642624,
3.360675542928
],
[
4.09405384264,
2.6330612825279998,
3.9585606377119995
],
[
5.865692028064,
3.754752082608,
2.3199766045279997
],
[
6.33109171832,
9.200817673776,
1.9053267101119997
],
[
9.671379843263999,
7.312761206688,
6.414030447167999
],
[
4.625100143808,
1.418456793728,
6.106501996815999
],
[
1.23166692016,
2.794815319312,
9.43864171704
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"train_Snapshot_24000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_3374_K",
"Interstitial-enhanced_Training_Set_49",
"Vacancy-enhanced_Training_Set_49"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4778806186916395330210957
|
4778806186916395330210957580932918467168019666218591823317748892283126311497533845910279595499810337425769910367932321575266882809298241906049766110424514
| 2025-04-16T22:04:30
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -330.785649
|
[
[
1.75459196,
-0.57928291,
0.53950634
],
[
-0.09329513,
0.46779615,
-0.09058391
],
[
-0.57592354,
0.48453424,
-0.58791829
],
[
0.84308607,
-0.91400044,
0.63569383
],
[
0.15426696,
-0.16785296,
-0.58618502
],
[
1.16696384,
1.83983082,
-0.17397146
],
[
1.3111457,
-0.10850269,
-0.91279349
],
[
0.64856384,
-0.93197964,
-2.26088437
],
[
-1.06242755,
-0.84560043,
-0.15749435
],
[
0.72043586,
-0.91367487,
0.66756352
],
[
-0.21540633,
2.3272577,
1.05087111
],
[
-0.51596973,
-0.7628825,
0.79611533
],
[
0.65705241,
0.00627801,
0.64484814
],
[
0.23713409,
-0.91745458,
0.44043362
],
[
-0.26503291,
-0.13420665,
1.04438681
],
[
0.56921338,
-0.0544947,
-0.79380956
],
[
0.84994102,
-0.46007676,
-0.46989597
],
[
-0.85707251,
0.8083372,
-2.03171134
],
[
0.52942904,
0.9139585,
-1.89857831
],
[
-0.18677314,
-1.43160455,
0.86221083
],
[
-0.08749734,
1.09892269,
1.54760206
],
[
0.22756559,
-0.5752157,
0.58379785
],
[
-0.53537527,
-1.08952617,
-0.37601759
],
[
-0.63709625,
0.44367522,
1.18895578
],
[
0.5370589,
0.36129404,
-0.06958319
],
[
-0.90569488,
1.22411169,
2.86254195
],
[
0.40722986,
-0.23605199,
-1.14403664
],
[
1.14111784,
-1.59372253,
2.21187864
],
[
-0.86075134,
0.98654819,
-1.12680146
],
[
-0.66447071,
0.61937117,
1.15359981
],
[
-0.24723598,
0.35151451,
0.47652019
],
[
-0.5300814,
-0.87211181,
-0.35706106
],
[
1.04132247,
-0.23385167,
0.53995046
],
[
0.78870535,
0.62246586,
-0.18778323
],
[
0.95468888,
-0.02052927,
0.95321216
],
[
0.33208035,
-1.69335552,
-0.14391544
],
[
-1.13160484,
1.16304504,
-0.2414978
],
[
-1.53074867,
-0.84050648,
-0.74461745
],
[
1.4747931,
-0.00363234,
0.33586347
],
[
-0.30348277,
-0.72482448,
0.69719832
],
[
0.35267314,
-0.21891294,
0.78969852
],
[
-0.12567292,
1.62453672,
-0.70543917
],
[
-0.01181038,
0.30152447,
0.99706071
],
[
-1.1609535,
1.55633141,
-2.30311122
],
[
-0.50442458,
0.04756967,
0.76044643
],
[
1.71770652,
0.33411009,
-1.2431121
],
[
0.22521632,
-0.74290465,
0.12958595
],
[
0.71535738,
0.17223187,
0.54264825
],
[
0.00645553,
0.21805907,
-2.3164063
],
[
-2.21773654,
-0.72226891,
-0.9223344
],
[
0.71320699,
0.54499227,
1.30553621
],
[
-0.31227304,
0.18551184,
-1.43152911
],
[
0.14320411,
-0.27992727,
0.28018461
],
[
0.38864332,
2.24717428,
-0.97106136
],
[
-1.76408476,
0.38615977,
0.54981314
],
[
-0.52624,
-0.24185023,
0.85252972
],
[
-1.41477037,
0.33004322,
0.58231081
],
[
-0.34643662,
-0.3021378,
-0.28294213
],
[
-1.70444211,
-0.88232904,
-0.3323214
],
[
-0.69282488,
-1.03545314,
-0.7102455
],
[
0.04020456,
-0.70585003,
0.30970242
],
[
1.3503974,
-1.24636572,
-0.85140617
],
[
-0.01184173,
0.81575567,
0.09278177
]
] |
[] | null | null | null | null | null | null | 3.242357
| 1.486558
| null |
CO_1083537910452646813933109
|
10835379104526468139331098036506000807360349043485699584419593774312089255260671350022413681246465272448288396887001184938046060513609955393526724562104960
|
650753298047930918462012153218451857041456986452127613528895524274338752777042206309037518426336636545080471393694449863799302290536186915282240626680282
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
10.627989480153001,
0.164656566785,
0.243399308994
],
[
0.17186873585100002,
10.786295014009001,
5.39989471289
],
[
9.896040085113,
6.646003861475,
9.412467034676
],
[
0.160485769459,
5.534422178868001,
5.474038327561001
],
[
5.705344229276,
10.721433767587,
0.103336373792
],
[
5.357856873883,
10.523646491509002,
5.428785379951
],
[
5.3298822704769995,
5.295740835322,
0.088162384873
],
[
4.313302242834,
6.737382313279001,
4.44555158341
],
[
4.139275288915,
4.118118851897001,
1.6372057587060003
],
[
3.9970473526530004,
4.193404398258,
6.930245919548001
],
[
4.558573624926001,
9.171606119845,
1.4301261649450001
],
[
4.003942086013001,
9.603388654517001,
6.950180432721
],
[
9.70562848164,
4.0467749343340005,
1.2553487506660002
],
[
0.103457900103,
2.7857402982800004,
8.199734470514
],
[
9.416856774109002,
9.442978668142,
1.396192626409
],
[
8.361735267511001,
8.061534693545001,
5.580470251075
],
[
9.656727329791,
1.2736039761600002,
3.9580700454900004
],
[
1.548291986284,
3.6900599911530003,
10.036491716551
],
[
10.859871993501999,
8.06901871849,
2.8645029265350006
],
[
0.30569878871600004,
8.359173882109001,
8.20028904551
],
[
5.541079553191,
2.564586936465,
2.6117582743420003
],
[
6.787190994974999,
1.304030173331,
6.609709918282
],
[
6.890309262420001,
9.298233767289,
4.230487549319
],
[
4.285927299841999,
1.2092666473840001,
4.014706009365
],
[
5.352869255098,
2.605088798695,
8.165191002606
],
[
5.787886732775001,
7.71438555829,
2.66324106753
],
[
3.975412213926,
6.718589748274,
9.684144936001001
],
[
8.402576777674,
2.7236451094260006,
5.2960253380090005
],
[
9.582367309939,
1.2480136275409999,
9.493931227592
],
[
9.649678116729,
6.658445510402999,
4.093064022077
],
[
8.426727733226999,
7.7966093621359995,
10.848215277881001
],
[
3.0570484483320004,
10.732588953521,
2.6553423164570003
],
[
2.712003230851,
0.146736356886,
8.38893730606
],
[
2.7641826839570003,
5.440202377779,
3.0090078485480003
],
[
2.5229417737969997,
5.291382342974001,
8.367824316767
],
[
6.956261029149001,
1.4034253984030003,
1.359177019372
],
[
9.758451650947,
9.456867094457,
6.8577368884280006
],
[
8.431782161507,
5.212903915398,
2.8724011742810003
],
[
8.151715984448,
5.340588259489,
8.252405871627001
],
[
1.432273278699,
3.909711167168,
4.053018461354
],
[
0.263093233927,
5.445138240314001,
0.020599047096000002
],
[
1.4776773074779996,
9.337190732209,
4.055860729739
],
[
1.4287867546339998,
9.680232901503,
9.780466421895001
],
[
6.901443653172,
3.7891929222010003,
4.203210689381001
],
[
6.807050033333,
3.918315215504,
9.515717920583
],
[
7.956455453057,
10.822090797259001,
2.9389825113740002
],
[
5.368282870234999,
8.027786033321,
8.131430373276
],
[
2.669396780908,
2.3320940717589997,
0.6564771112640001
],
[
2.913340255036,
2.6278902660320003,
5.629176566157001
],
[
2.992296398786,
8.282428611916002,
0.174886518919
],
[
2.8592410054440003,
8.157705487833,
5.4021286545630005
],
[
8.322866954104,
2.68344826437,
0.048411958582
],
[
9.611452758535,
4.164709337624,
6.7887806052620006
],
[
6.847715365566,
9.021477848842,
9.650504972603
],
[
7.028605756510001,
6.673021288959,
6.8092709931
],
[
0.3536752720760001,
2.3273227968410004,
2.0244229818340003
],
[
1.5195544965349999,
1.292766998877,
6.806362852190001
],
[
1.5571254261050003,
6.882705566209,
1.5289868095730001
],
[
1.700095095906,
6.926595340654,
6.938578901940001
],
[
4.239400727165,
1.40180116395,
9.905931161475001
],
[
8.114992243476,
10.781641437840001,
8.12257352628
],
[
7.0030922013209995,
6.465289968206,
1.350570056343
],
[
5.634177079126999,
5.174884849466001,
5.597137920732
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_101"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_4794806375700801466316241
|
4794806375700801466316241485205527503613304434741930181191648949444483522471078430632087237047490783890964747265100580415135875547523284147541832367420477
| 2025-04-16T15:42:34
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -334.354057
|
[
[
-0.655855,
-0.454315,
0.005204
],
[
-0.111641,
-0.670469,
-0.377705
],
[
-0.223656,
0.094824,
-0.691234
],
[
-0.437418,
-0.036896,
-1.013385
],
[
-0.128715,
-0.427476,
0.8957
],
[
0.097134,
0.521238,
0.559742
],
[
0.289105,
0.425868,
-0.209219
],
[
-0.813958,
0.257603,
-0.205864
],
[
-0.259309,
0.283462,
-0.726857
],
[
-1.229876,
0.52065,
0.125282
],
[
0.604107,
0.886067,
-0.80587
],
[
0.158462,
-0.754564,
0.372677
],
[
0.020332,
-1.109104,
-0.328261
],
[
-0.16207,
0.262188,
-0.171563
],
[
0.981183,
-0.433285,
-0.18399
],
[
-0.104808,
0.315796,
-0.931102
],
[
-0.064264,
-1.154389,
0.531644
],
[
1.211071,
-0.178255,
-0.358642
],
[
-0.458253,
-0.546549,
0.311944
],
[
0.961665,
-0.767147,
0.335767
],
[
0.535014,
0.471783,
0.787876
],
[
1.039897,
-0.579371,
-0.503872
],
[
-0.145973,
1.633348,
0.377791
],
[
-0.203804,
0.591152,
-0.309082
],
[
0.504844,
-0.037301,
0.383734
],
[
-0.009675,
1.451167,
0.28068
],
[
0.07374,
-0.632835,
0.303347
],
[
-0.422138,
0.594215,
1.245804
],
[
-0.534606,
-0.482824,
0.665593
],
[
-0.874826,
0.145675,
0.473863
],
[
0.51977,
-0.167733,
0.179339
],
[
1.116479,
-0.92925,
0.065618
],
[
-0.432473,
0.10681,
-0.058109
],
[
0.805745,
-0.282084,
-0.391875
],
[
0.806666,
-0.769229,
-0.622229
],
[
0.916849,
0.199382,
0.741713
],
[
-0.138287,
-0.686717,
-0.569294
],
[
0.824053,
0.563351,
0.164515
],
[
0.213237,
0.479774,
-0.599772
],
[
-1.030358,
0.123014,
0.347094
],
[
-0.625125,
0.848078,
0.409373
],
[
-1.276764,
0.643977,
-0.107121
],
[
0.576499,
-0.289252,
0.306673
],
[
-0.947022,
0.940519,
-0.267122
],
[
-0.133215,
0.493658,
0.498498
],
[
-0.651097,
0.403268,
-0.852311
],
[
-0.452917,
0.332023,
-0.135162
],
[
-0.110991,
-0.488169,
-0.18529
],
[
0.28465,
-1.10259,
0.549432
],
[
0.905633,
1.551206,
-0.281491
],
[
0.34663,
0.23457,
-0.425558
],
[
0.54167,
-0.042321,
-0.015374
],
[
-0.379649,
-0.210024,
-0.458311
],
[
1.73137,
-0.648208,
0.038841
],
[
-0.2078,
-0.32893,
-0.563379
],
[
-0.896226,
-0.114971,
-0.655792
],
[
-0.562116,
0.437009,
0.271228
],
[
-0.448019,
-1.163775,
0.260138
],
[
0.411274,
-0.112193,
0.093815
],
[
-0.168532,
-0.077457,
-0.372497
],
[
-0.428815,
-0.173623,
0.378896
],
[
-0.195821,
-0.303769,
0.401384
],
[
-0.551003,
0.343401,
1.014129
]
] |
[] | null | null | null | null | null | null | 1.849142
| 0.971335
| null |
CO_1124749283959324028569348
|
11247492839593240285693482257064055976051196645281971603779504865262565828239632683154630770150447390837660538454781837605441214444940798260600937863248117
|
3911337635607558521222893300629334935840684283146394501127844207267336072478433962855789650527667099042300003425753146104088639720660438243737024262313119
|
[
[
10.992402,
-0.261522,
-0.126735
],
[
0,
11.047409,
0.130398
],
[
0,
0,
10.837322
]
] |
[
[
5.0858656257420005,
5.182785083775,
5.853118499634999
],
[
4.970588305968,
5.202109825898,
0.422890812002
],
[
5.078302853166,
10.587291209257,
5.898431279941
],
[
4.965059127762,
10.677558220044,
0.6068254704330001
],
[
10.494490159008,
4.952040617798,
5.653244114142
],
[
10.498524370542,
4.88382631533,
0.304435257057
],
[
10.245006603216,
10.387501459385,
5.730741725735999
],
[
10.592751240486,
10.483405277785,
0.45382764334299996
],
[
3.615609873438,
1.015617023353,
1.890791569371
],
[
3.794423276772,
0.882450629358,
7.143363713474
],
[
3.596538055968,
6.4551189688560004,
1.924183961836
],
[
3.6092672574840003,
6.576591715787,
7.131594020795999
],
[
9.114745844772,
0.84058551357,
1.7102697613300002
],
[
9.060751166148,
0.7697415762730001,
7.08184133478
],
[
8.941153832388,
6.339287951460999,
1.655173916458
],
[
9.150592067694001,
6.364597168273,
7.172900837401
],
[
5.096220468426,
2.437809964001,
3.073904145909
],
[
4.995947777382,
2.322242381792,
8.517547411427001
],
[
5.038455395916,
7.922852951895,
3.1808902178180003
],
[
4.931884058526,
7.975068605958,
8.436617344405
],
[
10.53149058414,
2.1247691213680002,
2.9539952184720004
],
[
10.457962407162,
2.173956016272,
8.382679548889
],
[
0.134360129646,
7.081959752063001,
2.448409760513
],
[
10.490060221002,
7.6513152624980005,
8.588711794979
],
[
3.6926995886640004,
3.791775484116,
4.412090675626
],
[
3.683103221718,
3.6401571561169996,
9.866881411229
],
[
3.570046367148,
9.294800780968,
4.573414381958
],
[
3.6308013730020003,
9.259406661017,
9.825304063145001
],
[
9.177600399408,
3.650777242773,
4.200637445578001
],
[
9.226780405956,
3.5755011737730005,
9.713496090054
],
[
9.153669940254,
9.147808165573,
9.917313324019
],
[
2.203558889724,
5.135382806191,
3.165072912774
],
[
2.344492475766,
5.1053061502579995,
8.531974441343001
],
[
2.1545987312159998,
10.708463018055001,
3.3227423971520005
],
[
2.16028180305,
10.732985628069,
8.581995170433
],
[
7.60828112028,
4.981676384209,
2.976707291904
],
[
7.765890180156001,
5.136015104563,
8.627184129146
],
[
7.788171779010001,
10.395123282142,
3.2620361079330005
],
[
7.704398683368,
10.457026440311,
8.644081845096
],
[
0.9099620299619999,
1.040813413075,
4.543006645361
],
[
0.916623425574,
1.024603045466,
9.844845977547
],
[
1.010993196744,
6.417039689385001,
4.54019613222
],
[
0.892945791666,
6.504537611537,
9.919038913229
],
[
6.5283875477999995,
0.823195288966,
4.4072083097300006
],
[
6.381100353402001,
0.8560855301839999,
9.830244314905
],
[
6.469226440236,
6.43160476423,
4.4680470473880005
],
[
6.364743659226,
6.56942129109,
9.897952312901001
],
[
2.425616402526,
2.392960604202,
5.847316636561
],
[
2.25146377764,
2.454428902549,
0.380003740074
],
[
2.074068394164,
7.838030493409,
5.944542538018
],
[
2.2803078404879997,
7.850976430589,
0.48243509961799996
],
[
7.77443127651,
2.3200482960490003,
5.7340214231969995
],
[
7.83258108309,
2.26949282721,
0.318845503263
],
[
7.685788546782001,
7.846403032498,
5.791925740442999
],
[
7.742762166347999,
7.918645402729999,
0.464640137078
],
[
0.9479407788719999,
3.7858759304230003,
1.806836117118
],
[
0.9604281475440001,
3.735755026841,
7.119621353134
],
[
1.002847826862,
9.354971525876,
1.8037214888270001
],
[
0.6758238673620001,
9.323213128565,
7.234280156981001
],
[
6.366414504330001,
3.670519323328,
1.585638780807
],
[
6.4640819961,
3.744897861045,
7.156267606492001
],
[
6.3849367017,
9.257902320594,
1.7928948130000002
],
[
6.454727461998001,
9.18372672474,
7.097024531383
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Interstitial-enhanced_Training_Set_95",
"Vacancy-enhanced_Training_Set_95"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_5005331534625778121945433
|
5005331534625778121945433971373676813020842359207626821676802603630830152765412949009401927255733880160053663971419605300128942874725162599683208978631725
| 2025-04-17T18:06:06
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -327.873301
|
[
[
0.44420479,
-0.16007,
-2.48057901
],
[
0.93761501,
-2.14191868,
1.12720673
],
[
1.21108372,
-0.58607583,
-0.55191612
],
[
-0.22858945,
-0.55939025,
-2.12594401
],
[
-0.85925396,
-1.3900503,
0.61226872
],
[
1.05887289,
-1.14452558,
-1.07532285
],
[
1.35628519,
-1.13934915,
-0.35372328
],
[
-0.56883629,
-2.03818978,
0.15164455
],
[
-2.4709586,
-0.92313582,
2.79785768
],
[
-2.68340109,
2.0803066,
-2.29970743
],
[
0.4443405,
-0.09531412,
0.95265137
],
[
-1.56926028,
0.6843459,
0.72529747
],
[
-0.39133791,
-0.71496465,
0.33002533
],
[
-1.5314078,
1.07353264,
-0.45546051
],
[
0.38936479,
0.24905384,
0.9316619
],
[
-1.5864295,
1.63145221,
-1.38234175
],
[
-0.54760315,
-1.68885548,
-0.85775509
],
[
0.05965971,
0.05219614,
0.79162584
],
[
-0.25438256,
-2.12844927,
0.10163732
],
[
-0.41863082,
-0.26005686,
2.20378858
],
[
-1.24559031,
1.09933204,
1.91653198
],
[
2.35054861,
-0.44758987,
2.54804423
],
[
-0.99746538,
0.54933095,
-0.8711753
],
[
0.32474116,
-1.20679772,
-1.2907605
],
[
-1.56074202,
-0.08278852,
0.41548047
],
[
1.53981773,
0.91754274,
0.8796749
],
[
0.00300268,
2.63975207,
-0.98520347
],
[
0.42536706,
0.82744011,
-0.51516392
],
[
0.77095595,
-0.00659063,
-0.2972372
],
[
-0.14739763,
-1.19905367,
0.22586818
],
[
-1.08126769,
0.38234965,
0.59491624
],
[
0.0429174,
-1.27389381,
1.49701712
],
[
0.96157738,
-0.98234749,
0.32354118
],
[
0.23500727,
0.72331351,
0.062918
],
[
0.30320743,
0.44219543,
0.20801466
],
[
0.93200334,
-0.2218608,
-1.06807081
],
[
0.2148515,
-1.62935306,
0.01571629
],
[
0.19363135,
1.8792863,
-0.13457251
],
[
-0.45492974,
1.16213629,
1.26490301
],
[
0.09144365,
0.60826369,
2.33677506
],
[
-0.29607009,
1.75339465,
-0.75393463
],
[
0.08122405,
0.28959553,
-0.66226869
],
[
-1.10267664,
-0.02980999,
-0.22886367
],
[
-1.74976339,
-0.64680992,
-0.53776989
],
[
1.2815889,
-0.85083342,
0.86251374
],
[
0.24706763,
-2.46481808,
0.14016354
],
[
0.31379454,
0.12812103,
-1.31887538
],
[
0.41068374,
-0.00659818,
0.19741848
],
[
0.93828327,
-0.02711702,
-1.30370061
],
[
1.47315444,
-0.04827761,
0.05218894
],
[
1.43067765,
-1.98742055,
0.04981349
],
[
0.26433017,
0.58496453,
-0.76261486
],
[
-0.3760065,
2.15079887,
0.9472346
],
[
1.42572556,
-0.94079534,
-1.87733665
],
[
-1.42669752,
1.09026227,
-1.44428858
],
[
-0.68753721,
-0.70354807,
-1.52020895
],
[
0.31231653,
1.34137412,
-0.22662334
],
[
1.60427632,
1.0152281,
-0.30178484
],
[
1.052361,
-0.79212239,
0.96800595
],
[
0.84827148,
1.47309595,
0.20403614
],
[
-0.47133451,
0.11177399,
0.22472993
],
[
-0.36574005,
2.30848442,
0.24068079
],
[
-0.90094429,
1.2698483,
0.78135142
]
] |
[] | null | null | null | null | null | null | 4.10085
| 1.801879
| null |
CO_3586656283928933466207382
|
3586656283928933466207382794177056330298463996066375132864853262831975504027511578433916219541354350932340030398781873794302357105566370150641303234019387
|
4034602820759578587995867117155167598056372915272660751915172898366148088065849833999113704480734381502176706605333275020157296932044122103469250282060082
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
9.192707519770998,
9.810935864085002,
1.351920464263
],
[
10.777962455804,
8.671734617369001,
7.806285920646
],
[
9.090579853612,
4.4960320349480005,
1.1674580868350002
],
[
9.333357823539,
4.377757874607,
6.661084366502001
],
[
3.827149488982,
2.0686277066620002,
9.145560308727001
],
[
6.510893476132001,
1.844903370773,
6.618609962042001
],
[
6.426193239173,
7.490105883246001,
0.8716819279980002
],
[
6.506556980663,
4.796284697762001,
3.8618557833730005
],
[
4.072660035918,
4.443721422156,
0.5977379195520001
],
[
3.735205858219,
4.230268858918,
6.562626447370001
],
[
5.084522576585001,
8.771980682107,
2.265576490422
],
[
5.358730194688,
0.434090992524,
5.11115906751
],
[
8.265098438791,
3.0556411779720003,
10.399394910648
],
[
9.534553200022,
6.923958214728001,
3.711772904044
],
[
10.767580275784999,
8.522633271788001,
2.44403796254
],
[
1.24361548299,
7.0671353691870005,
6.525118623309
],
[
10.515849164051,
3.4125530771770003,
2.7910691900660005
],
[
10.001165093717,
2.6323549475120003,
8.03691788307
],
[
1.124960503696,
7.396823943839,
0.854654575695
],
[
7.995793733808001,
8.73423193862,
10.286981557022001
],
[
5.091987031811,
0.606613875865,
10.522254431873002
],
[
5.161945764771999,
3.2277085280690003,
7.737089501510001
],
[
8.138751619903,
8.358846190119001,
5.162761414686
],
[
6.599001337975,
2.0091163055410006,
1.0043248726710001
],
[
2.5305790647479998,
0.6715523104800001,
7.769400499805
],
[
4.7190826455409995,
5.792134135377001,
5.021687910952001
],
[
5.437077343266001,
5.735943209099,
10.424199157128001
],
[
10.372085554479998,
0.199275938343,
5.224040287104
],
[
1.162337130631,
10.073038778937,
9.187771755687
],
[
6.330753878023001,
7.3994582587130004,
6.3526169889110005
],
[
3.7544433315629995,
7.252884266498,
3.4987892128960003
],
[
3.96888721433,
1.841843252914,
3.620178936822
],
[
0.680716151995,
1.7753044930060002,
6.4957827579080005
],
[
2.4800416554309996,
5.711107594097,
2.1371834411590003
],
[
0.668275334029,
4.156605611452,
9.191563810756
],
[
9.080209799997,
1.654949629202,
3.8497645682580006
],
[
5.246915749705,
8.947401166778,
7.944319675757001
],
[
5.244563244613,
3.225607011184,
2.3662136995050003
],
[
0.027016413135,
0.101344250615,
0.066898312253
],
[
10.762951219376001,
5.620349960586,
5.077649531796
],
[
10.509923279377,
5.708500959938001,
10.640254756760001
],
[
2.4537016429780003,
0.459136655269,
2.554272222314
],
[
2.612672934028,
8.550891614468,
10.405069010493001
],
[
1.1617592801770003,
10.076732715016002,
3.9302886660520007
],
[
9.116583364365,
7.264843594638001,
8.895952056845001
],
[
6.614382049981,
10.042819595315002,
3.774487203669
],
[
3.817332537868,
10.092887127676999,
6.572418831960001
],
[
2.288640240911,
3.1430861256669997,
10.573410613285
],
[
1.353304606255,
4.390254930074,
3.9665222370210005
],
[
3.744040374334,
7.057722273441001,
9.04958572075
],
[
2.416999424613,
8.737512903607001,
5.214070236422
],
[
6.738604679760001,
4.339684345896,
9.151290255233
],
[
7.806080169818,
3.0299330609500004,
5.085732875445
],
[
6.591200676321,
10.350086799861,
9.427368658857
],
[
9.236500777069002,
9.760998060689001,
6.730476359321001
],
[
1.093881764678,
2.0146512409310002,
1.4648999119080002
],
[
2.421859135381,
2.6890259811140003,
5.227078447808
],
[
3.5399997221930004,
9.987469682368001,
1.002798006445
],
[
2.2008143744820003,
5.5738348424640005,
7.8551767129200005
],
[
7.7220898170279995,
0.384404825515,
2.282910179361
],
[
8.188145408338999,
0.680963418854,
7.911879968220001
],
[
7.790098306965,
5.87513331138,
2.3268217588390003
],
[
7.804456726935,
5.781413684579001,
7.553671728439001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-RE_Testing_Set__DFT_K1__10",
"Vacancy-enhanced_Training_Set_152",
"Vacancy-RE_Testing_Set_10"
] |
[] |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/2754/MD_1171890916464864065142754.json
| null |
{"distances-to-migrating-atoms": [4.33489895423166, 5.5, 5.5, 5.5, 4.4247690570914555, 4.210516628407257, 2.3208177643821286, 2.352019619112936, 4.669844916069717, 2.4045609274153086, 0, 3.7021150285789997, 5.5, 5.5, 5.5, 3.995595356844547, 5.5, 5.5, 4.42265945025496, 3.617986148337676, 3.631417285011033, 3.761094934645475, 4.055382425105415, 4.576936779308311, 3.776549602274127, 0, 4.061947833910533, 5.5, 4.41554837964949, 2.4706938721328027, 2.32024434436008, 4.25815286262015, 5.5, 3.652435065397462, 5.5, 5.5, 0, 3.73024447374341, 5.5, 4.853213190893991, 5.5, 3.696685729914547, 3.626540205545786, 4.456657400554628, 4.325607272272663, 2.496460384218851, 2.2886578643824693, 5.5, 3.7956658985155967, 2.655393082332472, 3.7432377905279433, 4.82096805278269, 4.142881663659463, 2.4441906588632203, 4.248781641572354, 5.5, 3.8663535871263055, 2.33614821720583, 3.797099869682029, 3.638377366857749, 3.9439166109760833, 3.9642894815352725, 3.991316845622432], "distances-to-vacancy": [2.400504628544419, 2.8289168972861747, 3.2577936559717875, 2.729330190253174, 0.8518682601705966, 3.819197547412976, 0.9155532452410546, 2.061358771535837, 0.823146827072992, 2.3839297884619306, 0.8384221927842931, 2.880177263892851, 2.2895498711596445, 3.6076908853592338, 2.5302161538804833, 3.751124707009948, 4.087480104060713, 0.9070456779513538, 0.8064166994640278, 0.8041660000399694, 0.812216026505506, 2.8065787487798257, 2.69458479073731, 2.575064170461937, 0.8515345004398136, 0.9204249652006921, 2.5211165274242275, 2.7266373756083615, 2.0552462841945776, 0.826042898995958, 0.811718902154373, 3.2076428767383214, 0.8764101927324673, 1.7457893097292632, 1.882441260389654, 4.363110206349085, 0.8336349299870417, 1.7746831858456096, 2.3589674819481705, 4.196883444753936, 1.8494459181694027, 3.998767443256169, 2.8150751806891723, 3.6074500058251253, 0.8796096208202031, 2.4442193514216837, 0.857939036748274, 2.631351015988663, 3.5664762259168894, 2.2159700701722285, 2.5656208275214474, 3.412322664244627, 3.4299432377442804, 0.9417315995706802, 3.715320126112016, 3.6494740167653577, 2.3233844025473127, 2.3436625189510654, 3.614928793343458, 3.2792955039840788, 2.1973861971382425, 1.6704040566543428, 1.7165099914515132], "vacancy-location": {"cell": [[10.89372, -2e-06, 1e-06], [-2e-06, 10.893719, -2e-06], [1e-06, -2e-06, 10.893719]], "numbers": [14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14], "pbc": [true, true, true], "positions": [[5.451413578995, -0.04395714893100001, -0.043955647677000005], [5.451413070925001, 5.490813647259, 5.490815148513001], [4.085896037345, 4.100885051707, 1.345973073224], [4.203460600503001, 9.413685399497, 6.926889714642001], [2.5e-07, 2.72342825, 8.170288750000001], [5.4468587500000005, 8.17028775, 2.72342875], [4.087640288028999, 1.3542066026090003, 9.529509589956], [4.087638787111, 6.811067534815001, 4.0926495221620005], [9.516264202421, 1.3459699540730001, 9.531253084834], [9.524498851233, 6.811065538487001, 9.529509087202001], [2.767386917852, -0.04395816339900001, 8.165735937563], [6.690257442941, 9.413684486385, 9.413686328802001], [8.126332334929, 8.174841340682, -0.04395691103600001], [1.377456803361, 1.345961054298, 6.809325920948], [1.3774552988170001, 6.809325541611, 1.3459723273520001], [6.806079211972999, 6.811067538487, 1.3542084769220002], [6.690257671219, 6.926888557059001, 6.926890399476001], [5.44685925, 8.17028675, 8.17028825]]}, "hash": "11718909164648640651427547461862894321827733620473128536448042569656692732489949942622711704224826080219864141658316025775770816335755361567139054101431949", "id": "MD_1171890916464864065142754"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_5026188886226039260208272
|
5026188886226039260208272585858036723536257292899793216831499381458041593274535014218244940818034955335020343026994115842933572550852639697434975570132310
| 2025-04-16T21:28:46
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -328.286777
|
[
[
-0.59839603,
-0.59842644,
1.28513841
],
[
0.32102996,
0.08267731,
-0.18229844
],
[
-0.85740488,
-0.53556322,
0.88783789
],
[
-0.35291176,
0.42562429,
-0.30314513
],
[
0.56198241,
-2.00274659,
-0.14026864
],
[
1.06841919,
-0.90146437,
-0.74910819
],
[
-0.92355072,
-0.14849729,
0.55970197
],
[
-0.76693474,
-1.07347581,
0.20901689
],
[
-0.19392957,
-0.9899399,
-0.20257197
],
[
1.84526987,
0.75977831,
-0.96531707
],
[
0.37063565,
1.37405049,
0.65006307
],
[
-0.49884318,
-0.77693713,
0.29830288
],
[
0.85458305,
-1.17707823,
1.4869297
],
[
1.35840604,
0.74723447,
1.85264316
],
[
-0.34533066,
0.23998954,
-0.85521696
],
[
-0.15557016,
-2.05527182,
1.07049941
],
[
-1.40784937,
0.81882891,
0.12968614
],
[
-1.46620736,
1.56494505,
1.82259874
],
[
0.21865263,
-0.69221677,
0.09166268
],
[
1.23312186,
-0.5215023,
0.27659864
],
[
0.67990798,
1.22631831,
-1.27325098
],
[
0.12194005,
0.11048897,
-0.31791413
],
[
-0.35316114,
-0.05564998,
-0.24083817
],
[
-0.40903562,
0.33413912,
1.2226434
],
[
-1.48699708,
-0.54504451,
0.75306638
],
[
-0.04603948,
0.7909035,
-1.07062955
],
[
-0.34208671,
0.58562728,
0.68819058
],
[
0.9177266,
0.67322116,
-1.01701883
],
[
-0.39446408,
1.44898483,
0.15479849
],
[
-0.49569768,
1.81735592,
-0.15853639
],
[
0.12786629,
-0.81957379,
1.04631597
],
[
2.10661238,
1.46868174,
0.70632671
],
[
0.98271582,
-0.50737024,
1.48451641
],
[
0.30353757,
2.12626813,
1.144458
],
[
0.20032976,
0.05277193,
-0.70274909
],
[
-0.8720724,
-0.11025875,
-0.04482677
],
[
-1.26179571,
-0.9692956,
-0.51703905
],
[
-0.92805296,
0.03620097,
-1.43669394
],
[
0.77150601,
0.04557409,
-0.32071566
],
[
-0.74823256,
-0.64487998,
0.22002785
],
[
0.97680126,
1.92739531,
-1.24275901
],
[
-0.2672628,
0.48740952,
-2.87933363
],
[
1.85564756,
0.92097309,
-0.48343585
],
[
-1.57905387,
-1.21403546,
-0.03829345
],
[
1.04590707,
0.19140346,
2.16223749
],
[
-0.52744532,
0.39996531,
0.61980461
],
[
0.37804258,
-0.23592887,
-0.36087483
],
[
0.19764687,
0.49227142,
-0.55264779
],
[
0.05823563,
-0.97749827,
0.74442247
],
[
1.02292066,
1.26231728,
0.99045074
],
[
1.2033203,
-0.30221333,
-0.94623466
],
[
0.85629051,
0.47336463,
-0.1471955
],
[
0.59034524,
-0.47631482,
0.24264781
],
[
-1.90083723,
0.28282819,
1.55849075
],
[
0.0651807,
0.96312047,
-0.43590467
],
[
1.15101846,
-1.57441551,
-0.95055594
],
[
-1.65617729,
-1.85849706,
-0.88126783
],
[
-0.91333755,
-0.69982524,
-2.22987888
],
[
-1.7570753,
0.59309786,
-0.59839901
],
[
0.56343323,
-0.42423112,
-0.68245965
],
[
0.49735196,
2.03371302,
-0.99607689
],
[
-0.59079775,
-1.73845156,
-0.14012396
],
[
-0.40983418,
-2.13091992,
-0.29549674
]
] |
[] | null | null | null | null | null | null | 2.932501
| 1.571798
| null |
CO_7962281410358907576142409
|
7962281410358907576142409149447352271657176225513889372029839246738453914932865440084665987445959895980792252217461217793845176968269606665616995820256259
|
1731821077364230648568805412822613135249379126588676275195298590946747439779630284865774207452501163876816619828461172603051253465526920587787044212900991
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
9.415070083387,
9.884392241554002,
0.9647794853670001
],
[
10.540501255085,
8.133868160873002,
7.905342584463
],
[
9.210966449154,
3.941356534547,
1.101965161092
],
[
9.679832572319,
4.328496463407,
6.390222978135001
],
[
5.051418827536,
0.5425479273880001,
10.492220456628
],
[
6.493332816933,
1.700125866765,
6.519052289069001
],
[
6.642161301722001,
7.071917785078001,
0.7275908033860001
],
[
5.02547941987,
5.785031365727001,
5.068585400677001
],
[
4.1204290243570005,
4.392433750688,
0.7810029680900001
],
[
3.6169654074090003,
4.348117117356,
6.646573413494001
],
[
3.8486515207310004,
9.755270030921,
0.86279200082
],
[
5.292060595198,
0.49562966697900007,
4.873763125644
],
[
7.684103700693001,
2.8826381353990005,
10.387411798177
],
[
9.165223352191,
7.069008215101001,
3.362727193032
],
[
10.775478227137999,
8.519321572272,
2.484834941528
],
[
1.1402884934210002,
7.290391294105,
6.368455999897
],
[
10.876278899841001,
2.7198868047050007,
2.667992113058
],
[
10.847857654408,
2.6639030684440006,
7.6765864116380005
],
[
0.8771611378599998,
6.988810621715,
0.9428501768800001
],
[
7.867955966201999,
8.626231598392001,
10.469625657869
],
[
6.535447525967,
1.3255680811600001,
1.2764283055130001
],
[
5.040949271598,
2.951825108176,
7.783017460357001
],
[
7.825480918437999,
8.213371568373,
4.9216507300100005
],
[
5.303901371353,
2.996631936905,
2.277560661768
],
[
3.668667719613,
1.586515346336,
8.935082837892
],
[
3.604611166737,
7.0040935107280005,
3.6554191366
],
[
5.280044342130999,
5.759223161554,
10.17297908458
],
[
0.925007840897,
1.4679600310570002,
6.076113206003001
],
[
10.740653263014,
0.22486424766400004,
10.501742147607
],
[
6.531688648056,
6.851220911467001,
6.3959850033470005
],
[
5.187152371611,
8.384915957788001,
2.133152522741
],
[
3.651400659381,
1.7272631753700003,
3.6168563444190003
],
[
2.118905467243,
0.103238005635,
7.518376599436001
],
[
2.401160262302,
5.403665117067001,
1.8860505862550003
],
[
0.997026035465,
4.139251824549,
9.366843782830001
],
[
10.392075302705,
0.948720407763,
4.23943314697
],
[
5.348902818491001,
8.524049471432,
7.774617408261
],
[
6.622727669901001,
4.468024244023001,
3.8497856136510005
],
[
9.194311134312999,
1.503700247122,
9.114350400192
],
[
10.746490720437999,
5.990573043919,
4.859252183803
],
[
10.284020272763,
5.354259046990001,
10.640145863869002
],
[
2.6346355194120004,
0.03919464060800001,
2.5962784964850005
],
[
0.874612309877,
9.500922483619,
9.262393809461
],
[
1.09947988034,
10.087659127789001,
3.9238504704000006
],
[
8.94803579759,
6.969689173242,
9.058017953124
],
[
6.594272282729,
9.722348211401,
3.5678551986670004
],
[
3.967687664553,
10.001249163003001,
6.424493052285
],
[
2.55732300959,
2.855709757441,
10.63701911595
],
[
1.173852292907,
4.542418501716001,
3.5759605790240006
],
[
3.715073962479,
7.093519046999001,
9.008156898162001
],
[
2.448122790856,
8.693698359757,
5.215802348644
],
[
6.495522208668,
4.258918393538001,
8.956946300787001
],
[
7.823880486945,
3.2983869191330006,
5.39002708062
],
[
6.573476647368,
9.909860779276,
9.129588929187001
],
[
8.935496507352001,
9.147213316500002,
6.675103670699
],
[
1.197197858689,
1.578346935436,
1.175442993945
],
[
2.534641696123,
3.2667525928390004,
5.048944259007
],
[
2.446456625014,
8.331884257132002,
10.737741426265
],
[
2.3429120600560003,
5.625547277693,
7.979234388442
],
[
8.187426013911999,
0.29541387552000004,
2.686261078109
],
[
7.926358526418001,
0.027242316683000003,
7.730837348146
],
[
7.906443251865,
5.703372055015,
2.1499731668070003
],
[
7.984813188226001,
5.62346561174,
7.596952519580001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_133",
"Vacancy-RE_Testing_Set_4",
"Vacancy-RE_Testing_Set__DFT_K1__4"
] |
[] |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/8100/MD_9238408207277448086258100.json
| null |
{"distances-to-migrating-atoms": [3.938502477549512, 3.8024210088206383, 4.493843500452231, 4.068918048460056, 4.19957196824262, 4.578370861597062, 5.5, 5.5, 5.5, 4.585110445043396, 4.742955091570041, 4.14931494790053, 5.5, 5.5, 3.777394659078723, 4.002324713845429, 2.4167968111509253, 3.3568278830463982, 5.5, 5.5, 4.878014989303184, 4.08935430055898, 4.496991443065009, 5.5, 2.570786412829466, 5.5, 5.5, 2.3168853546409705, 3.7519551777471896, 5.5, 5.5, 4.27100582955463, 0, 5.5, 4.578737703468811, 0, 4.076008118421995, 5.5, 4.368981645491061, 5.5, 5.5, 3.6556010619949086, 2.6130434468633865, 2.396338075134562, 5.5, 4.401029763099468, 2.367699736415364, 4.182614189750048, 4.020221567440804, 4.472586758686082, 3.27341433774501, 5.5, 3.6661226841426418, 4.860143880690105, 3.9138645104238643, 3.559568572351838, 3.9048265680636023, 4.192162386962615, 5.5, 2.7748171784973397, 4.372500213271961, 5.5, 5.5], "distances-to-vacancy": [3.920884651737645, 3.652285137340689, 3.9581051328310553, 1.900178739255821, 3.312603995960886, 2.281171348299484, 4.439429919735809, 3.3013445472809955, 2.6124591289583177, 3.7489780487438966, 3.906496287361607, 0.8333543638867198, 5.178531938108769, 0.8576360119225698, 2.6685848931465164, 2.3510010216317196, 2.3806616673822516, 2.1248430059512455, 2.9920021155515495, 5.147181755961935, 4.107212479869799, 3.7802502827313798, 2.3460064497378412, 3.585828078950965, 2.015602985370897, 2.0127613042462063, 4.2958658086488555, 0.8701665244475796, 3.7494331557756375, 3.5026712542312533, 3.8726391308126438, 3.139471355823641, 0.9280462268618679, 0.8982279206213679, 3.806321603342915, 0.9667618851731152, 1.679922649332103, 3.730582376712153, 3.8477457753174327, 0.8138852331916148, 4.472169180741813, 3.8838761179462873, 2.5699450447260204, 2.044553818997062, 4.369062390757923, 2.5091509704810444, 0.8082179502436003, 3.815685467342572, 1.9931801238388847, 3.1548944202751095, 2.5548814264845423, 5.624776097605762, 2.892949904577724, 3.273386723791224, 2.893790121236538, 3.88223299329653, 2.850872361098358, 3.6135705252234063, 3.4523578995316453, 2.213574356941378, 3.3456405311146287, 2.7605650267967694, 3.616842929518238], "vacancy-location": {"cell": [[10.89372, -2e-06, 1e-06], [-2e-06, 10.893719, -2e-06], [1e-06, -2e-06, 10.893719]], "numbers": [14, 14, 14, 14, 14, 14, 14, 14, 14], "pbc": [true, true, true], "positions": [[0.002146564133, -0.004696194145000001, 5.451554693948], [-0.002146563271, 5.451553692420999, 5.45155369183], [5.442306937145, -0.04395816339900001, 5.4908161638170006], [4.203460600503001, 9.413685399497, 6.926889714642001], [9.531090052771999, 1.3607973026040001, 4.08606032248], [9.516262700907, 6.8093235416110005, 4.100885672372], [2.767386917852, -0.04395816339900001, 8.165735937563], [2.7281244422610005, 5.451553692421, 2.7212829369260003], [1.377456803361, 1.345961054298, 6.809325920948]]}, "hash": "9238408207277448086258100900652205610517743589045942868876035046411622314569700384996365105048667814621768535750205144391130760889991301718551602773430067", "id": "MD_9238408207277448086258100"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_5052479989253484209649516
|
5052479989253484209649516770787821777716955819539840517513521388452463614296286777299928983795153918725389923719396315262354420551082166487239767136651235
| 2025-04-16T17:31:44
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -330.694611
|
[
[
0.36603553,
1.11332722,
-0.87438123
],
[
-0.43861591,
-0.06109983,
0.50614304
],
[
0.6799939,
-0.44227147,
-1.0391838
],
[
0.77244089,
0.04387677,
-0.47236329
],
[
1.3564438,
1.20095013,
-0.11317401
],
[
0.06468448,
0.67488324,
-0.58658749
],
[
0.62600061,
-0.15159143,
0.32535469
],
[
0.61959989,
0.37088807,
0.13722191
],
[
-0.45002745,
-0.41860626,
-0.74730534
],
[
-0.8694355,
0.45043739,
-1.04802173
],
[
-0.50214554,
0.61076735,
-0.15452458
],
[
0.24198786,
-0.94547761,
0.22553708
],
[
-1.07428702,
0.76277214,
-0.60227297
],
[
0.5201423,
0.37697064,
-1.20024009
],
[
0.73223198,
-1.72687425,
0.5315273
],
[
0.82936454,
0.84833432,
0.84304121
],
[
-0.57668398,
2.08290601,
0.32859099
],
[
-0.19427351,
0.07780819,
1.1862673
],
[
-0.73308415,
-0.20667091,
-3.03921708
],
[
0.76159663,
-1.07247278,
-0.14951657
],
[
-0.65958823,
-0.47745871,
-0.23042398
],
[
-0.19961026,
0.32234545,
0.8739738
],
[
1.58759382,
-0.02612162,
-0.658354
],
[
-1.12547616,
-0.52968197,
-0.03343254
],
[
0.20836767,
-0.98913257,
-1.17689633
],
[
-0.85783447,
0.05453573,
0.84846277
],
[
-0.1335157,
-0.44235964,
-0.44085733
],
[
-0.89117464,
-2.37155207,
-0.81221695
],
[
-0.68358685,
-1.73410641,
1.9537765
],
[
-1.38308367,
-0.65194227,
1.80376697
],
[
-0.73957109,
1.48840065,
-0.37593389
],
[
0.03389343,
-0.49633104,
1.25631558
],
[
-0.33699366,
-0.27014993,
0.55128544
],
[
-0.38109447,
1.1256398,
-0.39418607
],
[
0.47684971,
-0.58123489,
-1.25462318
],
[
-0.77747259,
0.31825313,
-0.62432034
],
[
-1.1822507,
0.80157883,
-0.42196031
],
[
-0.93056971,
-0.56720937,
0.09574953
],
[
-0.0596006,
0.26631966,
-0.90855903
],
[
-1.32820639,
-0.31968588,
0.0157614
],
[
0.14130483,
-0.74419264,
-0.85069861
],
[
3.17470398,
1.33779278,
0.91631813
],
[
-0.90367689,
0.57493293,
-1.56186213
],
[
-0.185032,
-0.35394909,
0.30246054
],
[
0.80278541,
1.17707494,
0.39243112
],
[
-1.62550524,
-1.69998378,
0.1251811
],
[
1.36576103,
-1.03517729,
0.07762111
],
[
1.49684549,
-1.15011764,
-0.95068785
],
[
0.30690631,
1.31620311,
0.64033835
],
[
-0.46580642,
0.07873308,
0.64407767
],
[
0.01870369,
-0.51976141,
-1.10797598
],
[
0.81798002,
0.60574783,
0.06043626
],
[
-0.17384881,
0.51579016,
2.4504883
],
[
-0.5016539,
-0.3164063,
2.5575823
],
[
0.08883813,
-0.77455709,
-0.32962796
],
[
0.26124697,
-0.0593093,
1.65566907
],
[
1.14286405,
1.19789273,
-0.30386049
],
[
0.96211671,
0.04681771,
1.09126178
],
[
0.41219346,
-0.03138736,
2.36363738
],
[
-1.12916343,
0.94915666,
0.59486768
],
[
0.61983568,
0.13806945,
-1.32464098
],
[
0.3741472,
-0.57824646,
-2.10585839
],
[
-0.37059106,
0.81591321,
0.53861821
]
] |
[] | null | null | null | null | null | null | 3.564839
| 1.490757
| null |
CO_1210421080079691158446323
|
12104210800796911584463236937268171049410531821172311840726981525456387653062958229338229898447488817093942923750153813195974712865283919702425924752277201
|
553121850185693801991990576464084254891890865600668455229632559391153588802232324824110984242136596497217438601902134746231491806296212106239620265683599
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
0.12123520827499999,
10.844934925182,
10.778668453726
],
[
0.169962382078,
10.532024718090002,
5.405831836252
],
[
9.668056325889,
6.669588770434,
9.600557961672001
],
[
0.07904428029600001,
5.5748597407860006,
5.136126043000001
],
[
4.167107795798,
9.159230933331001,
1.395266230482
],
[
4.244269745486999,
0.998854487957,
3.9307699392760003
],
[
5.670736851180999,
5.279049650116001,
10.682957769866
],
[
5.753288261593999,
7.810980168469,
2.677108750907
],
[
3.107782741794,
2.644458613893,
10.874720153844
],
[
3.049849197065,
5.276686676087,
8.058551685423001
],
[
7.550588667272001,
8.575653246253,
4.331494305158
],
[
4.144961295281,
9.509430329016002,
6.804400715258001
],
[
9.633065469033,
3.866690832365,
1.5086386375360001
],
[
0.234051811975,
2.72941977473,
8.04909614651
],
[
9.618902543097999,
9.663794345800001,
1.229398872807
],
[
6.861310885448,
6.636331313597,
6.594032884477
],
[
10.003420001884,
1.162193823019,
4.09575581221
],
[
1.6708462256660002,
3.978286101359,
9.407902301147
],
[
0.22962747334999997,
8.082485366002002,
2.542047865849
],
[
0.348805314416,
8.021098171565,
8.348356540183
],
[
4.557267329077,
3.947958939333,
1.3378682176340002
],
[
7.115091984583,
1.168795499905,
6.531057322030001
],
[
5.53314769987,
10.645808624403001,
5.427641533119001
],
[
2.9477426630240005,
2.3129637723250003,
5.437556109923
],
[
5.724987846055999,
2.505313175736,
8.068890579123002
],
[
7.113968461365,
6.504278598067001,
1.1876218105610001
],
[
5.599763508715001,
8.085620759358001,
8.053191694049001
],
[
8.587682867803,
2.771697252529,
5.390920532388001
],
[
9.698940937638001,
1.5183303901910001,
9.271775577098001
],
[
9.630014844718001,
7.092059160695001,
3.7901858713070005
],
[
8.40855597928,
7.995803002221002,
0.037103310820000006
],
[
2.7246810167819993,
10.788898696076,
2.3937622949810002
],
[
2.8647530203280005,
10.721519939513,
8.270008648313
],
[
3.003114672943,
5.096396632061,
2.6288825028150002
],
[
4.297092855308,
6.710517479397,
9.488275899392
],
[
7.071985111767,
0.954408042171,
1.4966776336490002
],
[
10.050425149907001,
9.566403314138,
7.245880103090001
],
[
7.065699117253001,
4.020510128513,
4.163873442682
],
[
8.359960339876,
5.266205927421,
8.146213931587
],
[
1.74771183668,
3.9412048359990006,
4.134100435045
],
[
0.047757117443,
5.190454023351,
0.020577286649000003
],
[
1.345754348159,
9.315065641502,
3.9013768925520003
],
[
1.741599996554,
9.342048211373001,
9.889752301706
],
[
5.795763851857999,
2.527657158283,
2.742559188534
],
[
6.972318687092001,
3.7425777195040006,
9.465334517643
],
[
8.592921047513,
10.792318150402002,
2.917086200075
],
[
6.913415313703999,
9.356732070269,
9.480214301676
],
[
1.388611436053,
1.466631806481,
1.2052264597720002
],
[
4.237057872296,
3.655080372548,
6.731664436761001
],
[
2.953808974029,
7.749322712021001,
0.067354713011
],
[
2.931324744404,
8.154056092634,
5.3264173148000005
],
[
8.252046931584,
2.418436770167,
0.076147409309
],
[
9.901193011363999,
4.132409455477,
6.527974111210001
],
[
5.620559398049,
10.645393669387001,
10.752741943956002
],
[
5.474431545031,
5.237698087516001,
5.46114070654
],
[
0.27066511947899996,
2.69364577878,
2.6895607079430004
],
[
1.3232170570139998,
0.9382091407400002,
6.925594653716001
],
[
1.4398981586839998,
6.464223419008,
1.2748255176530001
],
[
1.5499796308149998,
6.720900248566,
6.489158548579
],
[
4.430411215527,
1.1376721112280002,
9.398174984911002
],
[
8.259366719278999,
10.823102881338,
8.256076058266
],
[
8.329882268253,
5.438131564479,
2.926608269321
],
[
4.269444117366,
6.537232113132,
3.9499527639440006
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-enhanced_Training_Set_102"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_5058772585525789708073640
|
5058772585525789708073640979949559993892016663116784876720830095120165538057655728887772910071359494617203362592649445493561934377467435822727506490995520
| 2025-04-16T16:46:19
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -327.909185
|
[
[
1.48692992,
0.10717942,
0.26478041
],
[
1.24201978,
-1.53149668,
0.3645638
],
[
0.16610185,
0.89223429,
-1.3528439
],
[
0.57721632,
-1.08861831,
1.09440483
],
[
-0.48335131,
-0.03766088,
0.14380284
],
[
-0.11180708,
1.07204772,
-0.14846038
],
[
0.47607453,
1.13402803,
0.87998487
],
[
0.65565581,
-0.50035392,
-0.40713141
],
[
0.00248671,
-0.82763066,
-0.20552187
],
[
-1.00448391,
-1.15777969,
-1.00146784
],
[
-0.78841423,
1.39587097,
-0.63060103
],
[
1.46248212,
-0.00900819,
-0.78579822
],
[
-0.43558665,
1.00732286,
-0.6401781
],
[
-0.55768955,
-0.23409086,
1.39347756
],
[
-1.98189467,
0.8673664,
-1.63179226
],
[
-0.74090297,
0.24849336,
1.94289289
],
[
-0.42589496,
-0.61537393,
-0.22763372
],
[
-2.35737687,
2.08865693,
-2.06035761
],
[
-0.8336799,
1.23802677,
-0.26523221
],
[
-0.61354347,
-1.38955266,
0.23780128
],
[
1.21339067,
-0.55008478,
-1.40377115
],
[
0.0525245,
1.01684745,
0.60783174
],
[
-0.52371187,
-0.07981832,
1.42378065
],
[
0.10476361,
-0.3611033,
-1.59991119
],
[
1.25773882,
1.59217005,
-0.38262592
],
[
-0.33358054,
0.5743007,
0.00539653
],
[
0.63348111,
-0.06604863,
2.34755787
],
[
0.0371922,
-1.41867949,
-0.64602739
],
[
1.39814793,
0.30672091,
-0.47491676
],
[
3.13828085,
-2.12194791,
2.4313315
],
[
-1.77214402,
-0.33090833,
0.62306012
],
[
-1.57399403,
-0.39836156,
-0.88196518
],
[
-0.49959475,
-1.56142997,
-0.91385633
],
[
1.5249642,
-1.62945091,
2.10383047
],
[
-0.04470481,
-0.46875373,
-0.34764687
],
[
0.58780194,
0.23205971,
-0.69458497
],
[
-2.08884702,
0.64477999,
-0.49475093
],
[
0.56732696,
1.27908737,
0.5221493
],
[
1.12366063,
-1.62796703,
2.48126293
],
[
0.66512836,
-1.35703112,
0.16064571
],
[
-0.55096215,
-1.15773563,
1.31945514
],
[
-1.36561764,
1.31049981,
-1.09983443
],
[
-0.60147468,
-1.70501975,
0.05805187
],
[
0.53620272,
0.38100078,
0.02648441
],
[
-0.67840045,
2.7370817,
-1.30939596
],
[
-0.15165999,
-1.50996214,
0.31001868
],
[
-0.40250688,
0.06579821,
1.15398585
],
[
0.33203387,
-0.39919684,
0.77676903
],
[
0.81004162,
-0.43694527,
-0.24194106
],
[
0.52016149,
0.05743956,
-0.21832177
],
[
0.71659067,
-0.83217334,
-1.04241032
],
[
1.69638867,
0.55627606,
0.47380369
],
[
-1.4983383,
1.33456871,
-0.21011557
],
[
-0.54560679,
-0.61212397,
-0.23048245
],
[
0.296695,
0.72461343,
-0.62064299
],
[
0.34739806,
-0.3150747,
0.37102793
],
[
-0.76370251,
1.90685735,
0.90906531
],
[
0.97876462,
0.36981581,
0.04064346
],
[
-0.41714988,
2.59281513,
-0.92638272
],
[
0.79662657,
0.56398688,
-0.86399978
],
[
-0.32467128,
-1.62240828,
1.11625417
],
[
-0.45738615,
-0.26404237,
-1.97323052
],
[
-0.4755928,
-0.08011321,
0.34971793
]
] |
[] | null | null | null | null | null | null | 4.501427
| 1.657488
| null |
CO_7883615979533156018473288
|
7883615979533156018473288477351789788786134355445523458514206429049707981264973682460994332343879357886624973986313188169134584483928977870717943855098523
|
2624054842799081582208563992872822989346197560406318317743200369833669508562667176818361343822950792276732190595798266141271984259210020660994041396382023
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
9.311187593686,
9.799617322058001,
1.0590646293400001
],
[
10.43713068774,
8.394849026636,
7.792581641691
],
[
9.687381461690999,
4.209015113077,
1.155529572008
],
[
8.029695256956,
5.858998730855001,
7.439777902726001
],
[
1.478278049188,
1.8642188987440003,
6.39944965768
],
[
6.795764253695,
1.8003698124270002,
6.524782394621
],
[
3.854686637251,
9.724135801063001,
0.7530268944460001
],
[
7.077202770676999,
4.359533660708,
3.5902755012700003
],
[
4.1120952844089995,
4.685561923734,
0.8863233888010001
],
[
5.342890493307,
3.121679888084,
7.953536840397
],
[
4.336113597581999,
6.936672121165,
3.8099684075800004
],
[
5.369885381713,
0.43108428964600004,
5.298454779853
],
[
8.266950449377,
2.7961309425300005,
10.73211092416
],
[
8.479474690317002,
5.864304843482001,
2.243201637065
],
[
9.697141988121,
7.00276328499,
4.055654932174
],
[
1.400724650421,
7.297886136291001,
6.306753998012001
],
[
0.10728104244900001,
3.005500317021,
2.6109515593870003
],
[
9.747744816636999,
1.512425960903,
9.405931732147
],
[
1.3829891542950001,
7.3749166382440015,
0.796449462786
],
[
8.197207745759,
8.628170646660001,
10.324009345864
],
[
3.868011921206,
1.6940798130220003,
9.360602394302001
],
[
2.6694628969760004,
3.1725426765010005,
10.548496707482
],
[
6.334968964894,
10.212663678792001,
3.451760721463
],
[
6.753648689439,
1.5866686984760001,
1.274336683559
],
[
0.007092006009,
2.938502975365,
7.99353812039
],
[
7.672685798076,
7.619641948779001,
5.873260754514001
],
[
5.642739848111001,
5.8814070178060005,
10.333465363750001
],
[
0.100691104964,
0.229540548271,
5.372193917075
],
[
0.98693737585,
9.798778580421,
8.976292022991002
],
[
5.404373584651,
8.657769925033,
7.431138428733001
],
[
6.178884668386999,
5.939776450832,
4.968003770618
],
[
4.412283448748,
1.5816031279190002,
3.567889174102
],
[
1.5133664647949998,
4.628259924848001,
9.133151680462001
],
[
2.637281538428,
6.08690819455,
2.110068920008
],
[
2.769379334374,
5.839510808196,
7.576602534068
],
[
9.672751957375999,
1.450496186458,
3.935639847064
],
[
4.047625787755999,
10.015040579831002,
6.515727953716001
],
[
5.423862983479,
3.1633820754140003,
2.256862576066
],
[
10.892696926032,
0.20438400959400002,
10.602160467066001
],
[
0.183732906988,
5.730661678512,
5.2025341350300005
],
[
0.16247973899200002,
5.783615071581,
10.534421313031002
],
[
1.5374619510110001,
9.735868192742002,
3.8528779959060007
],
[
2.7405324779590003,
8.627627014872,
10.038811281643001
],
[
10.810436183983999,
8.468338960922003,
2.484900316411
],
[
9.367563936027002,
6.613606058981,
9.299237676826001
],
[
5.264955287976,
8.621374985044001,
2.258833322574
],
[
2.584546606752,
0.382345848504,
7.769705581987
],
[
1.2824411568789997,
1.7911012953560002,
0.9385045744600001
],
[
1.4966659051570002,
4.547789028965,
3.6682957699150003
],
[
4.2185601528909995,
4.431432234824,
6.292505798484
],
[
2.93790446909,
8.517688462514,
5.158283589598001
],
[
6.816309587028999,
4.309160137182,
9.117574207665
],
[
8.414679652258,
2.902487323031,
5.1271508743480005
],
[
6.8355577145019994,
10.108714702022,
8.997578829895
],
[
9.129698732573999,
9.690428621757,
6.441019354924
],
[
2.68645686136,
0.32677798156300003,
2.255370406058
],
[
2.9598018467759997,
2.884067107562,
4.790055136258
],
[
5.32555934811,
0.277906745015,
10.581418301551
],
[
4.228320711387,
6.93180170394,
8.955191713188
],
[
8.170235730735,
0.22873343519499997,
2.628971020552
],
[
8.331909821887999,
0.629348989372,
7.707437566420001
],
[
6.990673177635,
7.380645632848,
1.1889724595050002
],
[
9.681335912341,
4.3508394592720006,
6.507482965487001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-RE_Testing_Set__DFT_K1__60",
"Vacancy-enhanced_Training_Set_147",
"Vacancy-RE_Testing_Set_60"
] |
[] |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/9152/MD_3134255279230515536699152.json
| null |
{"distances-to-migrating-atoms": [5.5, 5.5, 5.5, 3.8373865036433306, 5.5, 4.364550958564956, 4.616270743016587, 5.5, 5.5, 5.5, 4.149243355381477, 3.4150552747205256, 5.5, 5.5, 5.5, 4.37523925423031, 5.5, 5.5, 5.5, 4.021134026376557, 4.6398674472115085, 5.5, 4.372551302189164, 5.5, 5.5, 2.9410840975600756, 4.02348707985654, 5.5, 4.816957045596685, 0, 3.7489220719642224, 5.5, 5.5, 5.5, 3.86094427595621, 5.5, 2.1262480022992563, 5.5, 5.5, 5.5, 5.5, 5.5, 3.7278522845963025, 5.5, 4.83479934909652, 5.5, 3.862837631608584, 5.5, 5.5, 4.534817373650663, 3.356930442952156, 4.8731895927575, 5.5, 2.5704614107535635, 3.9905830843110714, 5.5, 5.5, 4.0311195008010055, 2.5854971646808727, 5.5, 4.105693259896205, 5.5, 5.5], "distances-to-vacancy": [3.6694996176546915, 3.2696206706342124, 4.377388339684368, 0.8197042882735943, 4.981850329861956, 2.8097396154335645, 2.0605856756287446, 2.745001599747433, 2.42264239973394, 3.4190038304749315, 2.444677364414282, 2.5960943235828693, 3.7238934366481358, 3.9960338070869437, 2.4247917210850596, 4.245768194857406, 3.5866671493133784, 2.5625944127876648, 1.8022865044175338, 1.9278572200164583, 4.247695617045872, 3.8210968507223924, 1.0485160534153772, 4.080856723912966, 3.773817126081638, 0.8063967883802624, 3.155414804061227, 4.019384338896248, 3.057241418249587, 0.8864435286068585, 1.0020509113887, 3.831901320468501, 4.127106931539057, 0.8862861669514845, 3.4154630223308566, 4.0205747757824035, 2.8457949383823506, 3.56629180325631, 3.688671865550826, 3.5648871196520258, 3.543927903754001, 4.377596741491801, 0.933658893845663, 3.8226935662082093, 2.0214231614562044, 2.5617680200082926, 4.242542173686267, 4.320558167974193, 1.7972483690771797, 1.812435131314219, 3.92226268126322, 2.0046080754007654, 3.9512804872488947, 0.8229930693027231, 2.0577473409142337, 3.8242652613079837, 3.305367609057758, 2.513235737218534, 1.9065051412722351, 2.5574939351705024, 0.8450228690631326, 3.368547484729823, 2.5431005515785916], "vacancy-location": {"cell": [[10.89372, -2e-06, 1e-06], [-2e-06, 10.893719, -2e-06], [1e-06, -2e-06, 10.893719]], "numbers": [14, 14, 14, 14, 14, 14, 14, 14, 14, 14], "pbc": [true, true, true], "positions": [[5.451413070925001, 5.490813647259, 5.490815148513001], [2.7281244422610005, 5.451553692421, 2.7212829369260003], [8.126334598287999, -0.04395914893100001, 8.174843578577], [8.126333581311998, 5.490812665071, 8.165735413353], [6.806078964266999, 9.529507462429, 4.09264927262], [6.690257442941, 9.413684486385, 9.413686328802001], [2.767384657001, 8.165735175458, -0.043957401294000005], [8.126332844671, 8.165733175458, 5.490814902966001], [6.690257671219, 6.926888557059001, 6.926890399476001], [5.44685925, 8.17028675, 8.17028825]]}, "hash": "3134255279230515536699152993638333581203761151186268234024055084676608505022377127274875035120649845056928504774341222103121194673133589291228002103481969", "id": "MD_3134255279230515536699152"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1075205581616465883646822
|
10752055816164658836468229921224878500211652115318329375934790563671933832409255456722253824653795122792402935451472397829510610114427570407148063210787824
| 2025-04-16T21:12:08
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -344.595123
|
[
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
],
[
0,
0,
-0.738167
]
] |
[] | null | null | null | null | null | null | 0.738167
| 0.738167
| null |
CO_6236821238238648424021208
|
6236821238238648424021208388728199159464210099920333375059062674026633584137825364501634141989992157083482933928099472093733475487272553818151117159225638
|
3586196123721531234074361811055324249821702951787613962388473854750803063029454962559359833417802978965076521079525582361120709631512151413897853983945875
|
[
[
10.937456,
0,
0
],
[
0.874996,
10.9024,
0
],
[
0,
0,
10.937456
]
] |
[
[
0,
0,
0
],
[
0,
0,
5.468728
],
[
0.437498,
5.4512,
0
],
[
0.437498,
5.4512,
5.468728
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.468728
],
[
5.906225999999999,
5.4512,
0
],
[
5.906225999999999,
5.4512,
5.468728
],
[
1.6953055,
4.0884,
4.101546
],
[
1.6953055,
4.0884,
9.570274
],
[
2.1328035,
9.5396,
4.101546
],
[
2.1328035,
9.5396,
9.570274
],
[
7.1640334999999995,
4.0884,
4.101546
],
[
7.1640334999999995,
4.0884,
9.570274
],
[
7.601531499999999,
9.5396,
4.101546
],
[
7.601531499999999,
9.5396,
9.570274
],
[
2.734364,
0,
2.734364
],
[
2.734364,
0,
8.203092
],
[
3.171862,
5.4512,
2.734364
],
[
3.171862,
5.4512,
8.203092
],
[
8.203092,
0,
2.734364
],
[
8.203092,
0,
8.203092
],
[
8.64059,
5.4512,
2.734364
],
[
8.64059,
5.4512,
8.203092
],
[
0.218749,
2.7256,
2.734364
],
[
0.218749,
2.7256,
8.203092
],
[
0.656247,
8.1768,
2.734364
],
[
0.656247,
8.1768,
8.203092
],
[
5.6874769999999994,
2.7256,
2.734364
],
[
5.6874769999999994,
2.7256,
8.203092
],
[
6.124974999999999,
8.1768,
2.734364
],
[
6.124974999999999,
8.1768,
8.203092
],
[
2.9531129999999997,
2.7256,
0
],
[
2.9531129999999997,
2.7256,
5.468728
],
[
3.390611,
8.1768,
0
],
[
3.390611,
8.1768,
5.468728
],
[
8.421841,
2.7256,
0
],
[
8.421841,
2.7256,
5.468728
],
[
8.859339,
8.1768,
0
],
[
8.859339,
8.1768,
5.468728
],
[
4.2109205,
1.3628,
4.101546
],
[
4.2109205,
1.3628,
9.570274
],
[
4.6484185,
6.814,
4.101546
],
[
4.6484185,
6.814,
9.570274
],
[
9.679648499999999,
1.3628,
4.101546
],
[
9.679648499999999,
1.3628,
9.570274
],
[
10.117146499999999,
6.814,
4.101546
],
[
10.117146499999999,
6.814,
9.570274
],
[
4.4296695,
4.0884,
1.367182
],
[
4.4296695,
4.0884,
6.835909999999999
],
[
4.8671675,
9.5396,
1.367182
],
[
4.8671675,
9.5396,
6.835909999999999
],
[
9.8983975,
4.0884,
1.367182
],
[
9.8983975,
4.0884,
6.835909999999999
],
[
10.3358955,
9.5396,
1.367182
],
[
10.3358955,
9.5396,
6.835909999999999
],
[
1.4765564999999998,
1.3628,
1.367182
],
[
1.4765564999999998,
1.3628,
6.835909999999999
],
[
1.9140545,
6.814,
1.367182
],
[
1.9140545,
6.814,
6.835909999999999
],
[
6.9452845,
1.3628,
1.367182
],
[
6.9452845,
1.3628,
6.835909999999999
],
[
7.382782499999999,
6.814,
1.367182
],
[
7.382782499999999,
6.814,
6.835909999999999
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"Interstitial-enhanced_Training_Set_21",
"Vacancy-enhanced_Training_Set_21"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_5151736423513115589260749
|
5151736423513115589260749647713385291053682452178328529955640466489923650182927256493963493568380486805693839395086007187309213723709097066713723093450343
| 2025-04-16T21:37:22
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -334.711746
|
[
[
0.931414,
-0.867365,
-0.518116
],
[
-0.691973,
-1.000737,
0.275672
],
[
0.110303,
-0.329917,
0.12038
],
[
-0.670885,
0.138862,
-0.159885
],
[
0.338788,
0.138031,
-0.215717
],
[
-0.140835,
0.890908,
-0.293454
],
[
-0.021105,
-0.850694,
0.461328
],
[
-0.427628,
0.521394,
0.381107
],
[
-0.023935,
-0.793252,
0.085247
],
[
-0.069469,
-0.645638,
0.330615
],
[
-0.734564,
0.667147,
0.095962
],
[
-0.544576,
0.616701,
1.022969
],
[
0.695124,
-0.211362,
-0.395272
],
[
0.993945,
-0.334566,
-0.126357
],
[
0.850457,
-0.804277,
0.387624
],
[
0.183473,
0.014597,
1.340479
],
[
0.074849,
0.384788,
-0.057496
],
[
0.318916,
0.453159,
1.232498
],
[
-0.676156,
0.980417,
-0.519653
],
[
0.36893,
0.512357,
-0.472316
],
[
-0.749594,
-0.204016,
0.775951
],
[
-1.67183,
0.173216,
0.403755
],
[
-0.424239,
-0.070691,
0.332303
],
[
-0.817242,
0.363599,
-0.033721
],
[
-0.579424,
-0.586282,
0.164499
],
[
0.316784,
-0.506213,
0.129213
],
[
0.424746,
-0.571721,
-0.257394
],
[
-0.702391,
0.250219,
1.117117
],
[
0.072925,
-1.258702,
0.042397
],
[
0.297996,
-0.18741,
-0.279847
],
[
0.043218,
-0.542994,
-1.209128
],
[
-1.15681,
-0.182457,
-0.22205
],
[
0.916411,
-0.140291,
-0.536395
],
[
0.941068,
0.138093,
-0.859805
],
[
0.642251,
-0.524258,
-0.336394
],
[
0.162542,
0.939184,
-0.244035
],
[
0.627984,
-1.360976,
-0.940439
],
[
0.378999,
-0.38006,
0.797583
],
[
0.454614,
-0.61939,
1.088065
],
[
-0.562628,
0.536891,
0.205477
],
[
-0.097069,
0.034618,
0.525206
],
[
0.512955,
-0.029666,
0.017621
],
[
-0.219634,
-0.286749,
0.897598
],
[
0.337721,
-0.293551,
-0.412199
],
[
-0.517717,
-0.011775,
-0.682995
],
[
0.587076,
-0.434889,
0.798718
],
[
-0.036763,
0.584541,
0.163256
],
[
0.039196,
1.096494,
-0.366423
],
[
0.138206,
0.816859,
-0.500798
],
[
0.020047,
0.361457,
-0.824572
],
[
0.471564,
0.51954,
-0.305048
],
[
-0.15871,
0.63968,
-0.491183
],
[
-0.490287,
0.890472,
0.061124
],
[
-0.26866,
0.383892,
-1.113039
],
[
-0.196723,
0.53023,
-0.66069
],
[
1.327612,
0.451933,
-0.075699
],
[
-0.108457,
-0.674955,
-0.21444
],
[
0.282533,
0.020066,
-0.057938
],
[
-0.489822,
0.20558,
0.266898
],
[
0.190507,
-0.589635,
-0.8662
],
[
-0.106524,
1.101464,
-0.107937
],
[
0.112943,
-0.546837,
0.563173
],
[
-0.810445,
0.484942,
0.272803
]
] |
[] | null | null | null | null | null | null | 1.769476
| 0.951343
| null |
CO_2225041650237471146778787
|
2225041650237471146778787025943163782320921802067548063367175609369112280726754048669304280364559740550770242616624543304056767174200977837780992275282382
|
2060144680520295130771887334616039253497247403696336054885722676526016062359905493257587730982344842682144952761539793448838340786982957171190565273673973
|
[
[
11.026099,
0.021465,
0.080862
],
[
0,
11.032605,
-0.071617
],
[
0,
0,
10.92757
]
] |
[
[
4.258025833523,
4.949572416705,
4.176794016324
],
[
4.426449495748,
4.93019606205,
9.502637428976
],
[
4.2482677359080006,
10.386884533589999,
4.06424516103
],
[
4.1979115417749995,
10.416728992905,
9.436341489508
],
[
9.809942332498,
4.917805758135,
4.121186706076999
],
[
9.701412440041,
4.90995991548,
9.637945274495
],
[
9.748339517385,
10.64810913102,
4.065210952457
],
[
9.833902045625,
10.41387697359,
9.553874361959
],
[
2.8161428672930002,
0.740783369295,
0.06777462094799999
],
[
2.8789916315929998,
0.78498097677,
5.4238574533929995
],
[
3.049422043836,
6.217193767815,
10.866471745361
],
[
2.8344351655340003,
6.16709542293,
5.434499416256
],
[
8.419253543925,
0.7748265681000001,
0.124101939475
],
[
8.336679088514,
0.9014635459800001,
5.572591183446
],
[
8.229814137006,
6.3618102541349995,
0.073406344963
],
[
8.483634935986,
6.312756949380001,
5.4118059679699995
],
[
4.209731519903,
2.122902933795,
1.393789806718
],
[
4.18583796337,
2.13894195723,
6.778485526337999
],
[
4.244640149337,
7.65907691796,
1.4130962955349997
],
[
4.232379127249,
7.543210696380001,
6.766847071391
],
[
9.796005343362,
2.227764744855,
1.4050148044169999
],
[
10.002480073236,
2.224878982155,
6.803720901375
],
[
9.747964630019,
7.66897407306,
1.371417079349
],
[
9.775121911856,
7.7973251049,
6.845670819482
],
[
2.973716848102,
3.6132412830750003,
2.738577447029
],
[
2.825195294572,
3.569351294565,
8.235912546353
],
[
2.7609351896,
9.034315344134999,
2.794096349731
],
[
2.884140819826,
9.014089711770001,
7.952781877703999
],
[
8.388446623319,
3.656891227275,
2.787612246568
],
[
8.395205622006001,
3.5692724038050003,
8.197432456655
],
[
8.300634770883,
9.190719078435,
8.298567856842
],
[
1.6516434736060002,
4.932726666075,
1.340759614357
],
[
1.391251119622,
4.944421809765,
6.931817994493
],
[
1.364667194933,
10.325975483205001,
1.389740006664
],
[
1.445102587138,
10.475568705105,
6.713446787809
],
[
6.928977029184,
4.850878035555,
1.435506438651
],
[
7.0218057566650005,
5.08263312834,
6.913275832348999
],
[
6.314536636310001,
0.10209819555,
0.7937289904699999
],
[
6.907806919104001,
10.534503940605,
6.717046631131
],
[
0.145687846087,
0.802839435165,
2.679363942598
],
[
0.149337484856,
0.772606169775,
8.160462729597
],
[
0.094284172549,
6.29833366575,
2.638297134433
],
[
0.027488064807,
6.367510455390001,
8.130428262042999
],
[
5.536987160929001,
0.87660690831,
2.8840221712589997
],
[
5.6275004076199995,
0.824554762425,
8.289626283175
],
[
5.578191692892,
6.320461277745,
2.707715037751
],
[
5.672806648411,
6.374495613915,
8.214800629666
],
[
1.5675143382360002,
2.104178074695,
4.050083495389
],
[
1.446480849513,
2.087713491435,
9.654062802392
],
[
1.439534407143,
7.582047584535,
4.175257694741999
],
[
1.530896663457,
7.572240936000001,
9.519115302719
],
[
7.039888559025,
2.189091854565,
4.172117091674
],
[
7.122463014436,
2.08415601072,
9.604571094284
],
[
7.0131392428509995,
7.4996724580650005,
4.188326270496
],
[
6.967524271288,
7.74355868433,
9.663710410154
],
[
0.037521814897,
3.5597982116700004,
-0.0035780314090000046
],
[
0.252784345674,
3.6197271442349996,
5.377541163139
],
[
0.088771123049,
8.966039920065,
10.855551929892
],
[
0.08462530982500001,
9.12610391517,
5.310631129337
],
[
5.6393644901440005,
3.491335008945,
0.071151755215
],
[
5.668594678593,
3.50193908304,
5.563177436994999
],
[
5.480313012069,
9.11599903557,
10.859316644284998
],
[
5.716800783421,
8.96310620739,
5.391420789941
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Interstitial-enhanced_Training_Set_78",
"Vacancy-enhanced_Training_Set_78"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_1081640804728220644988975
|
10816408047282206449889752234639122706421063700153880143291790357104384995828846016053219698162806448290771581283455417772833879897350975908441655619236902
| 2025-04-16T16:47:36
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -335.214892
|
[
[
-0.45305,
-0.203252,
0.20962
],
[
-0.094872,
0.570693,
0.170982
],
[
-0.183677,
0.40567,
0.663099
],
[
-0.309839,
-0.264812,
0.715228
],
[
-0.411401,
-0.076771,
-0.192347
],
[
-0.73296,
0.770762,
-0.095651
],
[
-0.04648,
-0.215353,
-0.403357
],
[
0.298237,
0.242741,
-0.959895
],
[
-0.708656,
-0.559976,
0.437681
],
[
0.970165,
0.842201,
-0.250005
],
[
0.990738,
-0.639515,
0.753
],
[
-0.119105,
-0.492046,
-0.078632
],
[
-0.622611,
0.476866,
-0.362034
],
[
-0.082141,
-0.060659,
0.419485
],
[
0.668534,
0.357598,
-1.641658
],
[
-1.148211,
-0.675499,
-0.811506
],
[
1.268269,
-0.717736,
-1.088399
],
[
-1.098934,
-0.26394,
-1.240467
],
[
-0.920207,
0.360442,
-0.096302
],
[
0.407945,
0.381413,
0.541747
],
[
-0.300018,
0.380584,
0.320888
],
[
-0.880143,
-0.638846,
1.68011
],
[
0.162811,
0.571229,
0.910386
],
[
-0.043095,
0.740487,
0.817973
],
[
-1.860222,
0.637405,
0.660624
],
[
-1.189665,
0.138397,
0.023447
],
[
0.328718,
-0.670754,
-0.459931
],
[
0.184236,
0.603604,
-1.244533
],
[
0.044779,
-0.012595,
-0.332856
],
[
-0.479522,
-0.486691,
0.036057
],
[
-0.019286,
0.265604,
0.528339
],
[
0.353595,
-0.026897,
0.423635
],
[
0.266317,
0.659139,
0.511784
],
[
0.256292,
-0.180075,
-0.499628
],
[
0.375229,
-0.291948,
1.690602
],
[
-0.374702,
-0.172645,
1.289799
],
[
0.838761,
-0.307463,
0.562082
],
[
0.215247,
-0.877439,
-0.369809
],
[
-0.357951,
0.076251,
0.478459
],
[
-0.170655,
-0.037979,
-0.067176
],
[
0.021266,
0.011427,
-0.17344
],
[
0.010703,
-0.115533,
-0.793102
],
[
1.053583,
-0.288034,
0.613824
],
[
-0.905536,
0.372054,
-0.012403
],
[
1.049308,
-0.818121,
0.099349
],
[
0.661206,
0.075054,
-0.26752
],
[
-0.796569,
-0.254462,
-0.641272
],
[
0.434846,
0.453137,
-0.347869
],
[
0.531388,
-0.013315,
0.255304
],
[
-0.315327,
0.539247,
0.148724
],
[
-0.587914,
-0.416257,
-1.000902
],
[
0.839284,
0.049543,
-0.613732
],
[
0.797067,
0.131967,
0.131783
],
[
0.722974,
-0.720732,
-0.857437
],
[
0.308077,
-0.236176,
0.383354
],
[
0.579029,
0.112799,
0.179919
],
[
1.102203,
0.105708,
-1.32024
],
[
0.156576,
0.246137,
0.917735
],
[
0.475152,
-0.491271,
-0.854862
],
[
-0.342862,
-0.675889,
-0.369162
],
[
0.009394,
0.483582,
0.826134
],
[
0.228218,
0.617657,
-0.259056
],
[
-1.05454,
0.223281,
0.30403
]
] |
[] | null | null | null | null | null | null | 2.0744
| 0.969568
| null |
CO_1599087638475605830328713
|
1599087638475605830328713251768476801630361130941789848582872208444232518611412644223212836683062967121324622871845644819280650265707135281200939868240944
|
11757061184683082905255351917758270264855597983109794599213274766196220436895320370462240526981474881680453866439211479769936533161546189548519056727341792
|
[
[
10.849529,
-0.095438,
-0.072002
],
[
0,
10.994001,
0.082296
],
[
0,
0,
10.878482
]
] |
[
[
5.103650990187,
5.335965551922,
6.135214885266
],
[
5.201492042709,
5.261071289304001,
0.776250220146
],
[
5.1978791495520005,
10.707256315533,
6.151044142944
],
[
5.247233656973,
10.752084470188,
0.724041832246
],
[
10.614669245737002,
5.2114752969080005,
6.190496057893999
],
[
10.560052716751,
5.117825095238,
0.63668883661
],
[
10.262688825919,
10.694278432931,
5.847566477832
],
[
10.474612675876,
10.660476669572,
0.7750580288519999
],
[
3.887776823744,
1.249053907555,
1.923742865432
],
[
3.758678278173,
1.0345421947020002,
7.520192818312
],
[
3.724231023598,
6.665356858496001,
2.065486938492
],
[
3.7717953587340003,
6.729198394149001,
7.542010682428
],
[
9.248388058767,
1.0511165087340002,
2.114236020188
],
[
9.208472641576002,
1.139089813106,
7.261331509586
],
[
9.123130246462,
6.524504326196,
2.108839426954
],
[
9.301529051809,
6.623112376274,
7.554042926636001
],
[
5.118818631729001,
2.499533787612,
3.506408781552
],
[
5.232825482461,
2.50437973364,
8.916413586204
],
[
5.202609544196,
7.964288413072,
3.491273713088
],
[
5.133118310951001,
8.007468465334,
8.93537396676
],
[
10.632636065761,
2.4212266957970003,
3.3854703833740003
],
[
10.556136036782,
2.447691555481,
8.642327283832
],
[
0.192861227504,
7.498817754349,
2.986757787866
],
[
10.637832990152,
7.927350477829001,
8.779376961934
],
[
3.8966083403500003,
3.8235733632050004,
4.81179713527
],
[
3.9603601727540005,
3.891065435707,
10.245445896154
],
[
3.7721316941330003,
9.453695781388,
4.813540938581999
],
[
3.740939298258,
9.353452014495,
10.355582091004
],
[
9.248073422426,
3.8129992256530003,
4.831415988228
],
[
9.186100912778,
3.8580480835570006,
10.074196276164
],
[
9.256796443742001,
9.305173585069001,
10.124569020902
],
[
2.4303595931740003,
5.181246444596,
3.3979842660940003
],
[
2.4934604538380003,
5.2528120237480005,
8.920109855278
],
[
2.453382293712,
10.881873203700001,
3.471900544742
],
[
2.2664449090420002,
10.731052794572001,
8.749706279056
],
[
7.904489450124,
5.236447805097001,
3.47931861078
],
[
7.722510300207001,
5.309333689155,
8.772930111936
],
[
8.134846649852001,
10.741767320422001,
3.7900961978099996
],
[
7.973080172462001,
10.836111597454,
8.857517484578
],
[
1.096800585668,
1.159640946061,
4.831726628646
],
[
0.982175311783,
1.1119348301,
10.159380582492
],
[
1.17359355193,
6.576765152693001,
4.90812802495
],
[
1.032245888118,
6.6708748454040006,
10.249300933788
],
[
6.599421305772001,
1.0801130661420002,
4.761676928916001
],
[
6.527749317198,
1.17946965855,
10.206124995102
],
[
6.524950138716001,
6.645601638744001,
4.879432366864
],
[
6.577548655308,
6.680121866502001,
10.333794284876
],
[
2.396541611281,
2.5109031899240004,
6.275135516236
],
[
2.385572737462,
2.5296235154360005,
0.566537935722
],
[
2.419358170768,
8.081131916489001,
6.17676271553
],
[
2.410418158872,
8.057353575231,
0.83771294538
],
[
7.723899039919,
2.536777342904,
6.157910040896001
],
[
7.810836315796,
2.518653070631,
0.7400780973919999
],
[
7.750198298215001,
7.964866976945,
6.4071383529979995
],
[
7.896319754787,
8.081481284685001,
0.743169519066
],
[
1.037507909683,
3.845425270979,
2.0146557511400003
],
[
1.0510047237590001,
3.959699126512,
7.667316036668001
],
[
1.074233565348,
9.456836107785,
2.088630050628
],
[
0.8333848710770001,
9.487297270525001,
7.403654368143999
],
[
6.523203364547,
3.9270754069870004,
2.192386652234
],
[
6.394961931767001,
3.8938472310220003,
7.414477845162001
],
[
6.629875933675001,
9.372565155971,
2.279323545908
],
[
6.576648144401,
9.442768323142001,
7.6114382219520005
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Interstitial-enhanced_Training_Set_84",
"Vacancy-enhanced_Training_Set_84"
] | null |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
PO_5174396888705009543154068
|
517439688870500954315406845007074640636861129325131656756733584705635067862105479368783457751866385248890921534459275070416647841445686299629052219879991
| 2025-04-16T21:13:01
|
DS_qxd7wv9yabtp_0
| 1
|
VASP 5.4.4
|
DFT-PBE-GGA
| -326.1525
|
[
[
0.23052115,
0.76287463,
0.35239495
],
[
0.25177741,
-0.11517266,
-0.1383078
],
[
-0.00076599,
-0.25095658,
0.38830748
],
[
1.8290845,
-0.20862915,
-1.26900636
],
[
-1.36374759,
0.65693651,
0.51632652
],
[
-1.53348055,
-0.77750445,
0.98177154
],
[
-1.02040657,
1.06975191,
-0.52675181
],
[
0.77725237,
0.92441653,
-3.5054506
],
[
-1.26603479,
-1.73038073,
0.06017556
],
[
0.30434887,
0.97413061,
-0.61743332
],
[
1.80092169,
-1.17097727,
-0.03835883
],
[
0.1246074,
0.48933384,
-0.77067737
],
[
0.02793973,
1.10165571,
-1.09097642
],
[
0.34185593,
-0.72396857,
2.18584898
],
[
-0.72582512,
1.11867229,
-1.19521103
],
[
0.69898088,
1.17409759,
2.15182442
],
[
0.10873213,
-0.9658122,
1.23912813
],
[
0.97780902,
-0.4052422,
-0.63467074
],
[
-0.86657347,
1.63192265,
0.20410465
],
[
-0.43939533,
0.68683404,
-0.93411591
],
[
-0.99571662,
-0.71825979,
0.67297359
],
[
0.71198637,
0.65437763,
-1.41986254
],
[
0.09139982,
3.53442761,
-1.3145128
],
[
-0.46798275,
-1.01495043,
0.9202756
],
[
-0.51305023,
-2.36743239,
0.3149577
],
[
-1.38562541,
-1.76213587,
-0.65754889
],
[
0.97032258,
-0.68180319,
-0.10833383
],
[
0.054567,
0.31179201,
0.27119134
],
[
1.13148192,
1.39941533,
-0.15713864
],
[
3.17347709,
-1.94360746,
1.77886454
],
[
2.30386502,
-3.25092006,
2.19502341
],
[
-2.41733516,
2.19376095,
-2.19591475
],
[
0.50844536,
2.16473498,
0.50219292
],
[
-0.85455556,
1.94297676,
0.28017019
],
[
0.66531474,
0.45791859,
-1.08594332
],
[
-0.45501092,
-1.10255401,
-0.73690796
],
[
0.01507743,
0.52786863,
-0.21885915
],
[
0.82872789,
-0.89084486,
1.21765479
],
[
-0.27312674,
1.53159352,
1.02880546
],
[
-0.51847075,
-1.13358476,
-0.95398817
],
[
-0.30014051,
-1.1123959,
0.08197132
],
[
-0.07729115,
-0.22065221,
1.96330759
],
[
-1.14510506,
-0.51020831,
2.23809754
],
[
-0.80392699,
0.23727583,
-1.64236426
],
[
-0.13857502,
-0.94407509,
-0.57432219
],
[
0.87980227,
-0.95817027,
-0.39447084
],
[
0.95752421,
-0.574356,
-0.65703672
],
[
1.40410503,
-1.03777658,
-0.06380348
],
[
-0.587712,
-0.29757566,
1.0162483
],
[
-2.09175581,
-1.71668566,
2.91034053
],
[
0.76544768,
0.15458401,
-1.33182265
],
[
0.77273998,
-0.66299712,
-0.92511797
],
[
-0.13691011,
-0.03020775,
2.5821657
],
[
-2.19134801,
-0.04624427,
0.17277098
],
[
0.93738152,
0.40492142,
-0.73204202
],
[
-0.33058996,
0.87474941,
-0.49019496
],
[
-0.73615738,
0.63320727,
0.51689682
],
[
-0.93439943,
0.37117736,
0.49864028
],
[
0.65863666,
0.08328063,
-1.82053179
],
[
-0.5883098,
-0.13466082,
0.73240753
],
[
0.57239829,
-0.17046877,
0.87134026
],
[
1.5114739,
2.11376575,
-1.81448947
],
[
-1.22868103,
-0.551243,
-0.83001206
]
] |
[] | null | null | null | null | null | null | 4.54911
| 1.817261
| null |
CO_7808089105492695358435990
|
780808910549269535843599031710344786343513552243206589628038815919296749031523862999405651178927538248024167403967508041234384432559073355581213587493714
|
5419305706696010100597873417158722957485734554767585345909242824658523881169183536324609996762424857869717719552145465191413587025411251348641295052843404
|
[
[
10.89372,
-0.000002,
0.000001
],
[
-0.000002,
10.893719,
-0.000002
],
[
0.000001,
-0.000002,
10.893719
]
] |
[
[
8.010075545762,
8.10161182845,
10.601701216387001
],
[
2.37580018436,
5.537983623236999,
7.625711438549001
],
[
10.601092556969999,
2.785674164014,
1.9068152480320002
],
[
6.411127868047,
6.851667537454,
6.606375387245
],
[
10.766122300035999,
0.149676782734,
5.118698069651001
],
[
6.576059745723001,
1.503984474782,
6.334948481573001
],
[
3.8954401403200003,
9.245759893688001,
0.8480528968500001
],
[
7.846866298543,
2.872377171327,
5.217753888676
],
[
5.233571734759,
5.8856447283649995,
10.449221983506
],
[
5.2171552195999995,
2.8049886373370003,
7.783496827126
],
[
4.958112672934,
5.7210307673820004,
5.131703614129
],
[
3.830319168549,
1.384928044871,
3.497439476015
],
[
7.4735390786860005,
2.0985519594710005,
9.820077930999002
],
[
8.973526552425001,
7.026511885932,
3.1804970518050006
],
[
10.525141301174,
5.516870626665,
4.7551954465640005
],
[
1.069010934194,
6.81062110341,
5.961586570505
],
[
1.1400820917399999,
1.3013088657350003,
0.697742567695
],
[
9.663961138942,
2.3639551510400003,
10.268267470443002
],
[
10.768201263718,
8.253580206818002,
2.405877314336
],
[
6.673775225766001,
9.450701370611,
9.282754711832
],
[
3.86915577844,
1.431595716619,
9.016840245833
],
[
3.7367849234589996,
4.173067009483001,
0.7381688700390001
],
[
6.4315746061659995,
9.572853727052001,
3.6135107875070003
],
[
6.439985784038001,
1.4948892580690003,
0.8136304013870002
],
[
1.136083090877,
6.96507313708,
1.0702958235870002
],
[
5.263070761109,
8.211411635409,
2.38331592468
],
[
6.611909517934001,
6.843465540063,
1.1057118290410002
],
[
9.27639481191,
1.5063593037180003,
3.6444506915540003
],
[
2.148306406153,
8.119565798882002,
10.354707384117
],
[
2.318108032896,
0.144851956897,
7.620483438269001
],
[
7.590688520241001,
8.551763182598,
5.042451096322
],
[
1.200324849964,
1.5731496455370002,
6.542571365825
],
[
0.93562899723,
4.181987944396001,
9.100285359137
],
[
2.559860019772,
5.333901648051,
2.231403293369
],
[
10.299226956634,
5.316013109331,
0.22279831043800002
],
[
1.0609934114559998,
4.204778604228,
3.529782155811
],
[
5.248562027636,
0.20192411205400002,
4.900736023817
],
[
5.096691908683,
2.9686569439270003,
2.063106895649
],
[
10.398448858828,
0.013341001987,
10.320252796488
],
[
10.471174567274,
2.9702017962030003,
7.886399348766001
],
[
9.607628766755,
7.037219170221001,
9.308606219431
],
[
2.615286959578,
8.317407554893,
4.848008692195
],
[
5.314108272664,
8.473840353679002,
7.62902285985
],
[
1.201608571636,
9.683458575087,
3.8376594492550002
],
[
10.679352540191001,
8.362821483564,
7.600536297555
],
[
9.21964768494,
9.685113459671001,
1.0524412608070002
],
[
0.9517179963539999,
9.742545195529,
9.051894439942
],
[
2.2963748093140004,
2.868858582146,
10.321297325524
],
[
2.480652483384,
2.786971479559,
4.782015545478001
],
[
6.65150884267,
4.395722723226,
3.318771296912
],
[
3.726958566124,
6.8231488219820005,
3.621071285044
],
[
6.515577558153999,
4.323463629299,
9.205497383482001
],
[
9.276002357407,
4.308506599546001,
6.192153345877
],
[
4.031906176147,
9.749397289740001,
6.2715017147820005
],
[
9.065915998580001,
9.75874312702,
6.540675077939001
],
[
2.573378133596,
10.725421058761,
2.200289843306
],
[
3.866409835681,
3.998831832091,
6.249889616852
],
[
5.197948366528,
10.799289374462,
10.430429412855
],
[
3.678776113756,
6.992893755574001,
9.093596351421
],
[
7.859230887387,
0.207240254734,
2.247538318883
],
[
7.652283401698999,
0.24996441665400004,
7.923122316166001
],
[
8.177326583557,
5.113814862854,
1.9531673724570002
],
[
8.197981522358,
5.683860286220001,
7.948383903000001
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 3
|
[
1,
1,
1
] |
[
"Vacancy-RE_Testing_Set__DFT_K1__98",
"Vacancy-enhanced_Training_Set_202",
"Vacancy-RE_Testing_Set_98"
] |
[] |
data/MD/8438/MD_7265063093032553053618438.json
|
data/MD/4140/MD_7244332603170260978844140.json
| null |
{"distances-to-migrating-atoms": [3.760638875808103, 5.5, 2.7328446874325487, 4.281719004599139, 4.806808975463438, 3.647618049962702, 5.5, 4.681837122798245, 4.44470244442869, 3.120574444559587, 4.651344810238451, 5.5, 0, 0, 2.676987114621431, 4.088583897612463, 2.914824493520884, 0, 2.3079368837619416, 3.6702956988010054, 3.7525489806422674, 4.6421513612566345, 3.623926359695993, 2.2348143628820107, 3.71450894589317, 3.975788915826458, 3.1488760896129775, 4.372386798915869, 5.5, 4.952023438242717, 2.7758804119840463, 4.517907350742457, 3.0591351070359263, 4.882280190301386, 3.1365150539570164, 4.11967898354645, 5.5, 4.030581172726853, 2.463245300412299, 2.58697120034546, 4.7711061986542145, 5.5, 5.5, 4.151735852692926, 4.922643063865817, 3.414280137244779, 4.3121413130077855, 3.5624934515885474, 5.5, 3.5116883047710954, 5.5, 2.4991246785801415, 4.068070812945213, 5.5, 4.331794235033866, 5.5, 5.5, 3.218695180832864, 5.5, 3.8413598732433893, 2.654746998296718, 2.4080437980808362, 4.108833777967778], "distances-to-vacancy": [4.019067892585467, 1.8159269201946646, 0.8696897173437572, 3.741881220322354, 3.51820362012751, 3.433460450500739, 6.012927435559407, 1.9586301856947468, 4.33629413126177, 4.215583687836759, 2.6662489801208547, 4.075057669568333, 1.4175232379027696, 1.0903501490569454, 1.7653322329549532, 0.9009625613038128, 2.7249946772488878, 1.2654283539785913, 2.5546570338569556, 3.989979800999024, 4.8608430266885225, 4.472836082852834, 4.17012589548194, 2.269669094977736, 3.823179586084044, 4.019777364916951, 2.641080522055022, 2.2237988354535543, 3.8570057740673, 4.330233594883841, 2.7623357565775963, 3.953324534338104, 3.5129117722495935, 3.689107133552991, 1.8433342168672833, 1.9925624244118276, 4.2746855330709455, 2.8917904912070744, 1.7823223842623217, 2.5011066471984233, 3.6523286622455933, 2.770440419118895, 4.358443799962595, 3.870600285501961, 2.3534989992198247, 3.5278384891641763, 3.448271031571789, 4.019594157055728, 3.2242017773861384, 0.8503357550060504, 3.9667504592459073, 2.8502289945463706, 3.2416710479776785, 4.001844825146732, 3.8541512119234627, 3.9061533183005492, 3.644248985292192, 4.116485606144723, 3.2522384259576307, 3.389223235009407, 2.6947607266540285, 0.8430976859560578, 4.174363756821056], "vacancy-location": {"cell": [[10.89372, -2e-06, 1e-06], [-2e-06, 10.893719, -2e-06], [1e-06, -2e-06, 10.893719]], "numbers": [14, 14, 14, 14, 14, 14, 14, 14], "pbc": [true, true, true], "positions": [[9.531089302267999, 4.086057697732, 1.3607999273520002], [-2.5e-07, 2.72342925, 2.72342925], [9.516264202421, 1.3459699540730001, 9.531253084834], [9.516262700907, 6.8093235416110005, 4.100885672372], [8.165594056015, 5.451552693357, 2.7255755613500003], [6.8078229568749995, 4.100884046203, 4.100885920996], [8.165594306643001, 2.721282189081, -0.004694942926], [1.3692201478509998, 6.811067534815001, 6.811067911882001]]}, "hash": "7244332603170260978844140198455685931091167527861497789854353860027325391619978726878703055494080026801489000433812784119615122291580018535426972098425465", "id": "MD_7244332603170260978844140"}
|
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": {"value": "4x4x4"}}, "hash": "7265063093032553053618438633036777591561784969778059530955221946594962831800721236969654467724129603362940356759926806053923044289090817342045976626169239", "id": "MD_7265063093032553053618438"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Liu, Y., He, X., and Mo, Y. discrepencies and error metrics NPJ 2023 vacancy enhanced training set. ColabFit, 2023. https://doi.org/10.60732/5a780a3a
Cite this dataset
Liu, Y., He, X., and Mo, Y. discrepencies and error metrics NPJ 2023 vacancy enhanced training set. ColabFit, 2023. https://doi.org/10.60732/5a780a3aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_qxd7wv9yabtp_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
discrepencies and error metrics NPJ 2023 vacancy enhanced training set
Description
Structures from discrepencies_and_error_metrics_NPJ_2023 training set; includes some structures with vacancies. The full discrepencies_and_error_metrics_NPJ_2023 dataset includes the original mlearn_Si_train dataset, modified with the purpose of developing models with better diffusivity scores by replacing ~54% of the data with structures containing migrating interstitials. The enhanced validation set contains 50 total structures, consisting of 20 structures randomly selected from the 120 replaced structures of the original training dataset, 11 snapshots with vacancy rare events (RE) from AIMD simulations, and 19 snapshots with interstitial RE from AIMD simulations. We also construct interstitial-RE and vacancy-RE testing sets, each consisting of 100 snapshots of atomic configurations with a single migrating vacancy or interstitial, respectively, from AIMD simulations at 1230 K.
Dataset authors
Yunsheng Liu, Xingfeng He, Yifei Mo
Publication
https://doi.org/10.1038/s41524-023-01123-3
Original data link
https://github.com/mogroupumd/Silicon_MLIP_datasets
License
CC-BY-4.0
Number of unique molecular configurations
218
Number of atoms
13389
Elements included
Si
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 18
Size of downloaded dataset files:
762 kB
Size of the auto-converted Parquet files:
762 kB
Number of rows:
219