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_1000896584944495193737490
|
10008965849444951937374906914343713245751927542278064770399202485296185123243020295756028163547893972159749161193828271544764539604064156228096847563342677
| 2025-04-16T16:49:41
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.97295
|
[
[
0.216103,
0.056761,
2.108566
],
[
0.236216,
0.007132,
2.285508
],
[
-0.452072,
-0.058828,
-4.460505
],
[
-0.136766,
-0.352405,
-0.52974
],
[
-0.304288,
0.321819,
0.579934
],
[
-0.599636,
0.624792,
0.233261
],
[
0.48324,
-0.181254,
-0.323424
],
[
0.353435,
-0.429219,
-0.65043
],
[
0.887609,
0.243911,
0.680466
],
[
0.598258,
-0.098358,
-0.255127
],
[
0.102945,
-0.605027,
0.639712
],
[
-0.142701,
0.329836,
-0.323126
],
[
0.431265,
-0.429011,
-0.991882
],
[
-0.030009,
-0.497878,
-0.594131
],
[
0.269788,
0.3429,
0.247224
],
[
-0.523453,
-0.127435,
0.189302
],
[
-0.336378,
0.241702,
-0.57428
],
[
0.156193,
0.883828,
-0.474101
],
[
-0.503326,
0.665422,
-0.283078
],
[
0.298213,
0.21336,
-1.208134
],
[
-1.053364,
-0.816932,
0.588594
],
[
-0.464883,
0.146407,
-0.127918
],
[
0.294936,
-0.558934,
0.431631
],
[
0.085085,
0.557246,
0.785639
],
[
-0.289329,
0.097629,
0.439526
],
[
-0.053886,
-0.614982,
0.064135
],
[
-0.355494,
0.560137,
0.465731
],
[
-0.167913,
0.638005,
-0.345683
],
[
0.111774,
0.103685,
0.58402
],
[
0.788119,
-0.18346,
0.78992
],
[
0.096118,
0.013047,
0.216835
],
[
0.030147,
-0.228446,
-0.157442
],
[
0.096219,
-0.007398,
0.093348
],
[
0.057047,
-0.172366,
0.146324
],
[
-0.084678,
-0.351345,
-0.276067
],
[
0.072757,
0.053707,
-0.121556
],
[
0.040403,
-0.298194,
0.236863
],
[
-0.231446,
-0.176235,
-0.257769
],
[
0.066495,
0.113293,
0.132727
]
] |
[] | null | null | null | null | null | null | 4.483741
| 0.853397
| null |
CO_6649090092982133218310151
|
6649090092982133218310151980773774491960905499443367582794568252785848920740015507732709862268391335760526651746642636134547772122759553967879340259516331
|
13196659523452349304841009920301687776751716170897102901212124004170321258255050214831154779875247206005463234574763710684023153164199253813686097753313824
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.99766149,
0.99333547,
0.44947152
],
[
0.99739211,
0.29562047,
0.43347799
],
[
0.00192192,
0.15021694,
0.45774908
],
[
0.99958753,
0.99495063,
0.26420943
],
[
0.99891363,
0.32139046,
0.2558349
],
[
0.00696068,
0.64842611,
0.25641885
],
[
0.31925884,
0.00181154,
0.25910379
],
[
0.31923864,
0.34508708,
0.26603826
],
[
0.3146386,
0.66407249,
0.25356038
],
[
0.64462442,
0.99001868,
0.2586504
],
[
0.66015212,
0.32513787,
0.25471857
],
[
0.67290791,
0.65379079,
0.26207066
],
[
0.16630361,
0.17278209,
0.17889201
],
[
0.16254972,
0.50198114,
0.1727965
],
[
0.16959767,
0.82863198,
0.16889918
],
[
0.50710664,
0.1576872,
0.17130467
],
[
0.49837452,
0.48521628,
0.17786303
],
[
0.5020322,
0.80618515,
0.17700696
],
[
0.84200725,
0.14602739,
0.17613965
],
[
0.82403368,
0.49082598,
0.17932005
],
[
0.85646113,
0.83337185,
0.17132697
],
[
0.015587,
0.00068187,
0.08453702
],
[
0.99201592,
0.33873256,
0.08294782
],
[
0.99630601,
0.65760851,
0.07954908
],
[
0.34505194,
0.99618857,
0.08257548
],
[
0.33125541,
0.33724231,
0.08502087
],
[
0.33653111,
0.65628648,
0.08169628
],
[
0.67591346,
0.981724,
0.08789067
],
[
0.66439198,
0.32509283,
0.08171028
],
[
0.65565732,
0.66114875,
0.08053251
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1318"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000879401131284851559079
|
10008794011312848515590796871344129707643975774856531031401357351453602163141632485916883453210134622658712535826457929646469746170874810072175437941524107
| 2025-04-16T21:23:51
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.49676
|
[
[
-1.621488,
0.215984,
1.560845
],
[
1.682044,
0.327445,
0.100859
],
[
0.164017,
-0.00279,
-1.191254
],
[
0.196572,
-0.18702,
-0.003415
],
[
-0.293741,
-0.473753,
0.51216
],
[
-0.123841,
0.563077,
0.135136
],
[
-0.42388,
0.447883,
-0.610271
],
[
-0.499897,
-0.439385,
-0.738334
],
[
-0.022187,
-0.510437,
0.254698
],
[
0.577446,
-0.683586,
0.234162
],
[
0.749394,
0.591544,
0.097051
],
[
-0.557902,
-0.090196,
-0.380829
],
[
-0.000056,
-1.019344,
2.007222
],
[
-0.741973,
0.581735,
1.037338
],
[
0.795986,
1.196364,
1.046481
],
[
-0.814256,
0.308952,
-0.269425
],
[
0.293675,
-0.118718,
-0.102816
],
[
0.01543,
0.00623,
0.644768
],
[
-0.454098,
-0.392165,
-0.526881
],
[
0.437336,
-0.093021,
-0.172668
],
[
0.456014,
-0.464082,
0.275746
],
[
0.069917,
-1.251418,
-0.113418
],
[
-0.856581,
0.734832,
-0.550399
],
[
-1.475576,
-0.917596,
-0.612835
],
[
0.149494,
0.006468,
-0.779746
],
[
0.635712,
-0.880486,
-0.890087
],
[
0.751698,
0.866335,
-0.566623
],
[
-0.558287,
0.394425,
0.551357
],
[
1.38888,
-0.64773,
1.519292
],
[
0.792691,
0.953364,
0.003135
],
[
0.216999,
0.103856,
-0.067127
],
[
-0.224489,
0.127801,
-0.307747
],
[
0.081959,
0.347353,
-0.070479
],
[
-0.517704,
-0.307077,
-0.400919
],
[
-0.615557,
0.389126,
-1.133529
],
[
-0.241224,
-0.038793,
-0.110169
],
[
0.107656,
0.323409,
-0.397177
],
[
0.256481,
0.230538,
0.012312
],
[
0.217188,
-0.206713,
-0.036772
]
] |
[] | null | null | null | null | null | null | 2.260997
| 0.967653
| null |
CO_4783446737229778511934678
|
4783446737229778511934678848986501337410246623472298374249490333829123487074818112780843249875688097741333576678165276934458296936207843916395991787396249
|
3364913532135557939119789394149991245708381991960094022411344361192630773957366995915074004366492896506132440739708122301937204386565641239692851004525104
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.97454742,
0.51525183,
0.3653714
],
[
0.25136941,
0.48604468,
0.32684529
],
[
0.07745239,
0.4946397,
0.32056834
],
[
0.00095772,
0.01079319,
0.24582211
],
[
0.01567993,
0.34639059,
0.24384233
],
[
0.00201716,
0.66149831,
0.24673949
],
[
0.33494535,
0.99906106,
0.25178122
],
[
0.35639445,
0.33231598,
0.26386851
],
[
0.33288569,
0.68448005,
0.25386881
],
[
0.65316704,
0.01817163,
0.25081172
],
[
0.66495963,
0.33104267,
0.2523718
],
[
0.68152888,
0.68764294,
0.25488205
],
[
0.17789047,
0.18185729,
0.15913447
],
[
0.18059764,
0.49831299,
0.16376794
],
[
0.15421958,
0.82565493,
0.16383197
],
[
0.51305122,
0.16957146,
0.16769816
],
[
0.49734086,
0.50491158,
0.17368472
],
[
0.49612439,
0.83288819,
0.16566319
],
[
0.83785767,
0.1845206,
0.16917711
],
[
0.81892266,
0.51045746,
0.16790692
],
[
0.81936461,
0.8519651,
0.16588331
],
[
0.9973197,
0.02321316,
0.0826995
],
[
0.00491387,
0.33822832,
0.08329307
],
[
0.00966453,
0.68226069,
0.08309233
],
[
0.33514274,
0.99919484,
0.08506404
],
[
0.33302883,
0.34650494,
0.08321002
],
[
0.32637613,
0.66058506,
0.08301646
],
[
0.67232211,
0.99622708,
0.07719253
],
[
0.6491826,
0.33914227,
0.07463129
],
[
0.6516502,
0.65449585,
0.08184318
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_6409"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000913393180735353539015
|
10009133931807353535390152678444320063783596503257995251212435012594293319363115364362219784986521350975597747026525133890735911546675319506089447066233445
| 2025-04-16T17:47:41
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.64739
|
[
[
3.15408,
-5.588158,
-0.204269
],
[
-2.272438,
2.958565,
2.006864
],
[
-0.935899,
2.040316,
0.037523
],
[
0.65635,
0.222226,
-0.071737
],
[
0.012673,
0.226831,
-1.867673
],
[
-0.087593,
0.305951,
-0.479111
],
[
-0.410751,
-0.132156,
-0.323008
],
[
-0.757837,
0.604845,
0.701738
],
[
-0.272693,
-0.162737,
0.095697
],
[
-0.540549,
-0.449055,
0.872897
],
[
-0.216269,
0.45823,
-0.23431
],
[
-0.113808,
0.582906,
-0.033208
],
[
-0.808297,
-0.401129,
1.050715
],
[
-0.947326,
-1.390265,
0.833314
],
[
0.18578,
-0.188506,
0.622992
],
[
1.001,
-0.484129,
0.173232
],
[
1.172041,
0.38202,
0.073513
],
[
-0.318982,
-0.032887,
-0.026301
],
[
1.194684,
1.56481,
0.65409
],
[
0.879742,
-0.311701,
-0.088615
],
[
0.001592,
-1.976259,
-0.088548
],
[
0.900395,
0.405838,
0.414663
],
[
-0.85278,
1.169154,
-0.453768
],
[
-0.177565,
-0.669457,
-0.278212
],
[
-0.431948,
0.521714,
0.500708
],
[
-0.314619,
0.353396,
-0.000375
],
[
0.253368,
-0.32677,
-1.315772
],
[
-0.128966,
-0.140625,
0.014914
],
[
-0.215099,
0.378911,
-0.463573
],
[
0.838792,
0.021323,
0.736139
],
[
-0.060218,
0.026665,
-0.245394
],
[
-0.153652,
0.203249,
0.219917
],
[
-0.085131,
-0.177478,
-0.347729
],
[
0.164686,
0.147786,
-0.476428
],
[
-0.182931,
-0.010393,
-0.376623
],
[
-0.238195,
-0.115412,
-0.92703
],
[
-0.008259,
0.336866,
-0.317974
],
[
0.253495,
-0.072983,
0.214183
],
[
-0.143598,
-0.266752,
-0.621432
]
] |
[] | null | null | null | null | null | null | 6.420082
| 1.137766
| null |
CO_9282907562101562197456210
|
928290756210156219745621096913350050916562912702293498917820114288387120687317426558701462645004112784331168667947462356853315313701251804458756844935113
|
10786028546859324405253603889831362419318302104358947987625383812190149014437102358901193847982880435016152696031227268604386849794195526248082398943828842
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.0811955,
0.1592385,
0.33613358
],
[
0.92473444,
0.38092531,
0.36872365
],
[
0.98460952,
0.28567437,
0.32754107
],
[
0.99408399,
0.0109948,
0.25740401
],
[
0.99442098,
0.34690099,
0.24216152
],
[
0.00330958,
0.6682728,
0.25341321
],
[
0.35352533,
0.00645795,
0.25380656
],
[
0.34685416,
0.32784861,
0.24529786
],
[
0.34145752,
0.6792323,
0.24997806
],
[
0.67288421,
0.01148931,
0.24713992
],
[
0.67264573,
0.32263122,
0.24902283
],
[
0.6679449,
0.64991079,
0.25344558
],
[
0.17981644,
0.17457102,
0.16144604
],
[
0.17411975,
0.53343892,
0.16484378
],
[
0.16549769,
0.85601904,
0.167698
],
[
0.48832386,
0.16871022,
0.16296847
],
[
0.48436695,
0.49709613,
0.16622952
],
[
0.51398283,
0.83416145,
0.16966335
],
[
0.81498819,
0.1535846,
0.16107566
],
[
0.81185687,
0.51906715,
0.16545668
],
[
0.84295794,
0.85768038,
0.17177227
],
[
0.98843293,
0.99734141,
0.07800566
],
[
0.01072785,
0.32358773,
0.08522714
],
[
0.99618627,
0.67997881,
0.08379042
],
[
0.33883461,
0.99463246,
0.07764967
],
[
0.3386889,
0.33486382,
0.07863596
],
[
0.32993122,
0.68112487,
0.08646868
],
[
0.66327579,
0.9967374,
0.0790223
],
[
0.67069346,
0.33165328,
0.0826363
],
[
0.65161639,
0.66708282,
0.07743607
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_7065"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001081348782028265507498
|
10010813487820282655074984551246275706499371071568906703822403422744031816502531793513721740736686609288903392824333988895378406398588965836812734630532574
| 2025-04-16T18:55:36
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.54323
|
[
[
0.040467,
0.864485,
-0.037741
],
[
0.139491,
-0.867376,
0.547719
],
[
-0.21667,
0.025815,
-0.7842
],
[
0.357832,
-0.146302,
0.508921
],
[
-0.290031,
-0.364164,
-0.335244
],
[
-0.376641,
0.040875,
-0.461537
],
[
0.825033,
-0.453919,
0.222652
],
[
1.378564,
0.146192,
0.816023
],
[
-0.467361,
-0.217943,
0.479435
],
[
-0.675654,
-0.101083,
0.119051
],
[
0.117811,
0.390512,
-0.37969
],
[
0.140191,
-0.199853,
0.586166
],
[
-1.342242,
-0.828908,
-0.348778
],
[
-0.45272,
0.905012,
-0.188294
],
[
-0.365424,
0.043259,
-0.400043
],
[
-0.826197,
-1.303144,
-0.032603
],
[
-0.69168,
1.067361,
0.255972
],
[
0.475617,
0.505631,
0.026505
],
[
0.169077,
1.279239,
0.118695
],
[
0.808471,
-0.984371,
0.471436
],
[
0.451845,
0.900584,
0.876968
],
[
0.647554,
0.162888,
-0.595566
],
[
0.287472,
-0.864441,
0.237265
],
[
0.839132,
-0.061698,
0.070395
],
[
0.148124,
0.265017,
-0.285072
],
[
1.018638,
0.149421,
-0.507095
],
[
-0.392326,
-0.246279,
-0.622766
],
[
-0.755264,
-0.28467,
0.138294
],
[
0.508428,
-0.549342,
-0.467981
],
[
-0.811962,
-0.865941,
-0.652749
],
[
-0.195752,
-0.081283,
0.202526
],
[
0.035354,
0.261619,
0.024359
],
[
0.053785,
0.062104,
0.320004
],
[
-0.168184,
0.186146,
0.212273
],
[
-0.204544,
0.304733,
0.075655
],
[
-0.087922,
0.065186,
0.198578
],
[
0.124008,
0.276023,
-0.014435
],
[
-0.320788,
0.232301,
-0.230124
],
[
0.081419,
0.274092,
-0.190182
]
] |
[] | null | null | null | null | null | null | 1.615657
| 0.805269
| null |
CO_1119019622320709806879321
|
11190196223207098068793217452486066865702330271184165255813670406903820904138102984175148854754249395213591970276949260852287050969918073346407139755662003
|
5325246667879056619410086080509250672755313901888684686532451852661374444096784251090725360453190610573700053659724268752975841779180632331711161445278965
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.97982806,
0.61105329,
0.35656073
],
[
0.02782037,
0.33273018,
0.39858074
],
[
0.0041293,
0.44538231,
0.35764516
],
[
0.99735517,
0.0217949,
0.24678303
],
[
0.98493114,
0.35871118,
0.26565497
],
[
0.02172008,
0.68677604,
0.26611091
],
[
0.31883871,
0.01928992,
0.25122996
],
[
0.2951525,
0.34170242,
0.25360074
],
[
0.34884459,
0.67393282,
0.24869358
],
[
0.68289349,
0.00065417,
0.25156853
],
[
0.65752386,
0.32174379,
0.26092931
],
[
0.66600263,
0.6754577,
0.24907569
],
[
0.18261815,
0.18382063,
0.16870026
],
[
0.15982767,
0.50043694,
0.17123103
],
[
0.16769414,
0.83401191,
0.17307475
],
[
0.51393892,
0.18547852,
0.17154328
],
[
0.50527596,
0.48794162,
0.17185143
],
[
0.49636373,
0.84106197,
0.16987588
],
[
0.83080573,
0.16136907,
0.16761335
],
[
0.82149617,
0.51188755,
0.16987815
],
[
0.83451035,
0.82507473,
0.16725114
],
[
0.99721564,
0.00136142,
0.08671179
],
[
0.98809578,
0.34861436,
0.08257136
],
[
0.99309391,
0.67006659,
0.08210888
],
[
0.33274565,
0.99897049,
0.08470887
],
[
0.31593466,
0.33652788,
0.08349196
],
[
0.34016468,
0.66909265,
0.08767596
],
[
0.67478413,
0.01138748,
0.08123388
],
[
0.65539347,
0.34904819,
0.08346683
],
[
0.67216162,
0.68519174,
0.08492363
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_4900"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001059837675780084827493
|
1001059837675780084827493647350654490659205959284045851667544703453961863802252204300238515862919117297308182088851533975437844560993415084530583088649141
| 2025-04-16T17:10:46
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.4027
|
[
[
-2.673933,
0.330181,
2.929666
],
[
1.417066,
-0.909011,
-1.547548
],
[
1.989457,
-0.000877,
-2.462454
],
[
0.124683,
0.050916,
-0.116342
],
[
-0.518231,
0.065436,
0.471008
],
[
0.13458,
0.047699,
-0.216026
],
[
-0.522332,
0.286309,
-0.83867
],
[
0.1195,
0.001679,
0.403287
],
[
0.357756,
0.316685,
0.799117
],
[
0.79318,
0.04123,
0.643705
],
[
-0.30627,
0.657032,
0.071472
],
[
-1.204821,
0.310252,
0.733204
],
[
-0.498458,
0.119853,
1.163055
],
[
-0.755934,
0.21654,
-0.276103
],
[
-0.437003,
-0.605288,
-0.044822
],
[
0.285131,
-0.415826,
-0.384999
],
[
1.058318,
0.04223,
0.178811
],
[
-0.270289,
0.488259,
0.154741
],
[
0.519684,
-0.634734,
-0.290943
],
[
-0.038766,
-0.570948,
-0.708495
],
[
-0.023874,
0.236829,
-0.549353
],
[
0.199916,
0.753088,
0.188561
],
[
-1.253515,
0.195517,
-0.202201
],
[
0.812742,
-0.217221,
0.411308
],
[
-0.545707,
-0.443303,
-0.875722
],
[
0.780246,
-0.515068,
-0.307417
],
[
0.563021,
1.643666,
-0.295055
],
[
0.604315,
-0.53455,
0.318252
],
[
-0.299909,
1.364737,
0.545931
],
[
-0.662653,
-0.333071,
-0.441649
],
[
0.104108,
-0.42306,
0.146351
],
[
-0.114342,
-0.152674,
-0.242023
],
[
0.240237,
-0.138345,
0.301641
],
[
-0.164542,
-0.147848,
-0.133011
],
[
0.15666,
-0.070322,
0.242448
],
[
-0.127179,
-0.378996,
0.247532
],
[
0.402392,
-0.272059,
-0.070681
],
[
-0.059719,
-0.285193,
0.137516
],
[
-0.173235,
-0.15873,
-0.134736
]
] |
[] | null | null | null | null | null | null | 3.980186
| 0.95071
| null |
CO_1204866964797310663953480
|
12048669647973106639534808815121276895052630589125822794344705489372201984413860535653870430021211109237397075885427270867475536527397768923860024057469175
|
10494502253055293650969314262937070450025124415624890388197791959605537222924263337996622607799539722789730126223594070139512804030785735902077294295023304
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.3600924,
0.86391526,
0.39135275
],
[
0.58691575,
0.82484681,
0.32944895
],
[
0.40297228,
0.8133037,
0.33850757
],
[
0.9945872,
0.99620506,
0.25384064
],
[
0.01898693,
0.31626749,
0.24881002
],
[
0.01760506,
0.65850642,
0.25656936
],
[
0.31895271,
0.97730764,
0.26703506
],
[
0.33494107,
0.31351125,
0.25318123
],
[
0.33525626,
0.65123008,
0.25754168
],
[
0.64099923,
0.98046508,
0.2544655
],
[
0.67912744,
0.30494936,
0.25611337
],
[
0.69992722,
0.64957139,
0.26027078
],
[
0.17446954,
0.15118581,
0.16388787
],
[
0.18032947,
0.48871183,
0.17343278
],
[
0.18002388,
0.83312436,
0.1720596
],
[
0.49573931,
0.15788698,
0.17376325
],
[
0.4974144,
0.48328748,
0.17215417
],
[
0.50693952,
0.80523506,
0.16983354
],
[
0.82533364,
0.16361515,
0.1715545
],
[
0.84020734,
0.49831677,
0.17653531
],
[
0.83880084,
0.82369207,
0.17534277
],
[
0.99539555,
0.98273238,
0.08339672
],
[
0.01719933,
0.32680785,
0.08460053
],
[
0.99065186,
0.66238952,
0.08233624
],
[
0.34631548,
0.99392792,
0.08703689
],
[
0.33083603,
0.32939225,
0.0836817
],
[
0.32451797,
0.63802977,
0.08545117
],
[
0.66040539,
0.99790658,
0.08249296
],
[
0.67492345,
0.3118292,
0.08128796
],
[
0.67658603,
0.66178103,
0.08638806
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_3678"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001071209054264034074898
|
10010712090542640340748988801930336933745532492032025469463974649725927703383251943079389509090326421415224299358936293137910912519059099387230488481977251
| 2025-04-17T17:56:16
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.73977
|
[
[
-1.440057,
-0.000252,
-0.868578
],
[
2.170543,
-1.608819,
-0.399724
],
[
-0.543888,
1.676846,
1.196712
],
[
0.352624,
0.421612,
0.11126
],
[
0.422146,
-0.341758,
0.333365
],
[
-0.736094,
-0.315928,
0.544168
],
[
0.063944,
-0.621852,
-0.671016
],
[
0.581037,
0.154882,
-0.848424
],
[
0.587756,
0.2865,
0.272045
],
[
-0.236764,
0.295012,
-0.573854
],
[
-0.350376,
-0.276576,
1.242254
],
[
-0.081426,
-0.406459,
-0.255481
],
[
-0.225169,
-1.356068,
-0.151691
],
[
-0.133195,
0.160803,
-0.489782
],
[
0.598724,
0.726929,
0.301547
],
[
-0.654361,
-0.090679,
-0.429628
],
[
-0.629845,
0.227372,
-0.177961
],
[
0.115607,
0.634812,
0.141405
],
[
-0.091828,
0.821695,
0.549587
],
[
0.403601,
0.800204,
-1.082893
],
[
-0.91806,
-0.653693,
1.189415
],
[
0.123577,
-0.41275,
-0.208582
],
[
0.810974,
-0.971799,
0.784491
],
[
1.054782,
0.422419,
0.585475
],
[
-0.500394,
0.497731,
0.65671
],
[
0.378471,
-0.023955,
-0.845906
],
[
-0.141472,
0.773333,
1.91776
],
[
-0.647444,
1.20689,
-0.344387
],
[
-0.297028,
0.097738,
1.222116
],
[
0.238334,
-0.398987,
1.457251
],
[
0.221851,
0.101794,
-0.122007
],
[
-0.278303,
-0.569057,
-0.716091
],
[
-0.228369,
0.117697,
-0.168141
],
[
-0.128618,
-0.239143,
-0.161471
],
[
-0.126979,
-0.932024,
-1.002919
],
[
0.046882,
0.149767,
-0.865665
],
[
0.112583,
-0.433289,
-0.320624
],
[
-0.245,
-0.197425,
-1.247356
],
[
0.322865,
0.304903,
-0.55348
]
] |
[] | null | null | null | null | null | null | 2.731178
| 1.05176
| null |
CO_1115547180598302924441013
|
11155471805983029244410134206353696178643279599140022101297176909150101781410139284567681362816250052097353293593015572124172218642532826482290725923721053
|
13222583913978591861462681919467544887981161346432643497439005074177043346962670472063453885684214385260488095009357104843339361343352933012281970103486813
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.29439463,
0.07772045,
0.37506127
],
[
0.0124211,
0.18702673,
0.33041799
],
[
0.1916563,
0.09375817,
0.3271248
],
[
0.98560408,
0.98935673,
0.25818806
],
[
0.97833787,
0.34906592,
0.25847714
],
[
0.01548772,
0.67570034,
0.24616174
],
[
0.31951825,
0.99721838,
0.25605888
],
[
0.31001459,
0.32282418,
0.26753771
],
[
0.32915551,
0.65273265,
0.24995326
],
[
0.66775406,
0.97620075,
0.25351468
],
[
0.66387874,
0.31985812,
0.24490125
],
[
0.67879353,
0.66495769,
0.2527854
],
[
0.16731809,
0.1884345,
0.17355728
],
[
0.16883536,
0.49560093,
0.17063784
],
[
0.16983144,
0.82015998,
0.16148777
],
[
0.5060954,
0.14739077,
0.17181444
],
[
0.50519586,
0.48351341,
0.1699419
],
[
0.50068509,
0.80563809,
0.16743474
],
[
0.83528155,
0.15078357,
0.16509565
],
[
0.82809134,
0.48647541,
0.17259023
],
[
0.8544128,
0.83558903,
0.16181165
],
[
0.01219166,
0.01370309,
0.0825513
],
[
0.98788776,
0.34694705,
0.07917717
],
[
0.98484995,
0.66048329,
0.07828751
],
[
0.34631913,
0.98799162,
0.07986133
],
[
0.32716877,
0.32405121,
0.08738994
],
[
0.33272862,
0.65015522,
0.07288267
],
[
0.67699285,
0.97700597,
0.08388514
],
[
0.66640874,
0.32503791,
0.07634337
],
[
0.66103677,
0.66227767,
0.07414137
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_test_61"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001153235392314873881423
|
10011532353923148738814230504437334077792266094834432855855934450412488058081101108932474761913999690703898062210255641047946387721818772310556441222217595
| 2025-04-16T17:55:53
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.75841
|
[
[
0.024712,
-0.31825,
-1.038067
],
[
-0.48858,
0.442724,
-1.533018
],
[
0.70102,
0.014463,
2.483863
],
[
0.119324,
0.22,
-0.8509
],
[
0.289367,
-0.542914,
1.231386
],
[
-0.667959,
1.327271,
1.453703
],
[
-0.134328,
1.780572,
0.464943
],
[
0.052384,
0.015056,
-0.502432
],
[
-0.012146,
-1.050239,
0.33742
],
[
-0.570623,
-0.630356,
0.058795
],
[
0.00141,
-0.698074,
-0.466961
],
[
0.006184,
0.718925,
-0.756508
],
[
0.379536,
-0.917372,
-0.257488
],
[
0.816438,
-0.498491,
-1.558857
],
[
0.366819,
-0.210288,
-0.769527
],
[
0.410172,
0.886995,
0.005486
],
[
0.71841,
-0.334387,
-0.729397
],
[
0.77987,
-0.295992,
0.22277
],
[
-1.067985,
0.846937,
-0.360366
],
[
-1.007201,
-0.472292,
-0.47842
],
[
-0.288042,
-0.92104,
-0.326492
],
[
-0.11755,
0.025572,
-0.162543
],
[
-0.347722,
-0.549373,
-0.278028
],
[
-0.370325,
-0.340151,
0.53577
],
[
-0.439375,
0.611441,
-0.374427
],
[
0.966182,
0.080473,
0.285688
],
[
-0.342116,
0.011913,
0.23354
],
[
-0.387313,
-0.108994,
-0.231787
],
[
0.153252,
0.105882,
-0.17745
],
[
0.219239,
0.471839,
0.542615
],
[
-0.060465,
-0.038645,
0.246881
],
[
-0.087946,
0.088447,
0.142322
],
[
0.20998,
0.245029,
0.140705
],
[
0.061732,
-0.0497,
0.561814
],
[
-0.022269,
-0.321899,
0.269685
],
[
0.142955,
0.088006,
0.341113
],
[
0.001939,
0.164547,
0.563453
],
[
-0.010567,
-0.120549,
0.35525
],
[
0.009042,
0.225415,
0.376126
]
] |
[] | null | null | null | null | null | null | 2.580933
| 0.90021
| null |
CO_6499500696635520986048453
|
6499500696635520986048453992953164162024694203386876040413823351285252320023901824731808302284259395253077560551360570324876103061364100153416378920752130
|
5881663285124479900021565794640129973376989629981554748297169267008572935984758605941423794385822261924892739157611797275882776937967154923750609771431333
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.12531971,
0.00290377,
0.39630305
],
[
0.17822094,
0.28229433,
0.33681529
],
[
0.11889682,
0.03115428,
0.3384194
],
[
0.98655242,
0.98389929,
0.26817714
],
[
0.00762524,
0.34477736,
0.26482909
],
[
0.0034844,
0.65907932,
0.25409761
],
[
0.32405083,
0.97160609,
0.26401379
],
[
0.34805641,
0.33150143,
0.27790504
],
[
0.33462981,
0.67838426,
0.25919394
],
[
0.67283017,
0.03333871,
0.2607159
],
[
0.67583323,
0.35696409,
0.26152099
],
[
0.66655097,
0.66566046,
0.26573044
],
[
0.1706533,
0.19188155,
0.1792448
],
[
0.16455649,
0.51089619,
0.18214238
],
[
0.15500045,
0.84839675,
0.17724309
],
[
0.48793762,
0.15338615,
0.17774698
],
[
0.48412096,
0.49787791,
0.1825365
],
[
0.49111857,
0.832451,
0.1741213
],
[
0.86024253,
0.16515894,
0.1788699
],
[
0.84274287,
0.51489519,
0.17591406
],
[
0.82823592,
0.85142894,
0.17845541
],
[
0.00888276,
0.0122527,
0.08679955
],
[
0.99963922,
0.35418921,
0.08847138
],
[
0.00645309,
0.68296737,
0.08307824
],
[
0.34259201,
0.98859542,
0.08737938
],
[
0.31652275,
0.32931281,
0.08430879
],
[
0.33912629,
0.66044418,
0.08470861
],
[
0.6777955,
0.0024451,
0.08828825
],
[
0.65831365,
0.33018543,
0.09089986
],
[
0.66485592,
0.65696499,
0.082285
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_test_636"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001240199864442968662824
|
10012401998644429686628246772049660229279826673311932863578184327819202730145309711601719428934810737127985605044560140122678629150255301843397488100758319
| 2025-04-16T18:57:04
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.90786
|
[
[
-0.000313,
-0.202425,
0.633439
],
[
1.426209,
2.054038,
0.525413
],
[
-1.342233,
-1.814839,
-2.180513
],
[
0.020858,
-0.36656,
1.094675
],
[
0.099516,
0.622298,
0.634245
],
[
-0.067187,
-0.143922,
-0.709419
],
[
-0.050127,
-0.193834,
-0.663918
],
[
-0.381579,
-0.328197,
-0.337163
],
[
0.220928,
0.15159,
0.045334
],
[
0.009827,
0.177363,
0.699425
],
[
0.639165,
0.0629,
-0.847917
],
[
0.089431,
0.103467,
-0.099717
],
[
0.48356,
0.478151,
-0.234965
],
[
-1.135278,
0.373068,
-0.420626
],
[
0.646942,
-0.118058,
0.59817
],
[
-0.209909,
0.206483,
0.478429
],
[
0.409707,
-0.192346,
0.479392
],
[
0.03687,
-0.03096,
-0.102464
],
[
0.058133,
-0.849553,
-0.981228
],
[
0.141337,
1.138721,
0.225676
],
[
-1.189328,
-0.949678,
0.050753
],
[
0.534634,
0.281106,
-0.796335
],
[
-0.459659,
0.790088,
-0.474762
],
[
-0.433818,
-0.403049,
-0.135064
],
[
0.529684,
0.363601,
0.104825
],
[
-0.317979,
-0.610816,
-1.108993
],
[
0.888728,
-0.420704,
-0.743313
],
[
-0.048194,
-0.209223,
0.239927
],
[
-0.38902,
0.493348,
0.893192
],
[
-0.618614,
-1.003301,
0.001854
],
[
-0.011515,
0.121487,
0.357143
],
[
0.12082,
-0.118308,
0.539737
],
[
-0.128762,
0.00692,
0.274973
],
[
-0.29913,
0.155488,
0.315877
],
[
-0.008992,
0.250627,
0.587839
],
[
-0.113356,
-0.054782,
0.460319
],
[
0.42116,
-0.094334,
0.096724
],
[
0.299651,
0.211775,
0.352194
],
[
0.162597,
0.099536,
0.152884
]
] |
[] | null | null | null | null | null | null | 3.13845
| 0.853843
| null |
CO_2774518679548041646666992
|
2774518679548041646666992842533141272331089745261027015168487560293822209562828136021421402157326898091429424069471780880738911359025089519158745498070549
|
5339544030474426111705055649995217820363261384503591347786720041251926256811547769940337726728571525473072764120108877737413010101603611818196581999991598
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.24431355,
0.68182459,
0.40071449
],
[
0.08365912,
0.42841853,
0.35978687
],
[
0.18333388,
0.56945922,
0.36536933
],
[
0.00102418,
0.0063468,
0.25340028
],
[
0.01224641,
0.32690019,
0.26425823
],
[
0.9878771,
0.679841,
0.26569019
],
[
0.33764217,
0.00626838,
0.26482166
],
[
0.35715132,
0.33684426,
0.26314475
],
[
0.30990111,
0.65802544,
0.27306779
],
[
0.6634497,
0.99659994,
0.25186131
],
[
0.65827842,
0.33900108,
0.26914409
],
[
0.65823658,
0.66683799,
0.25658983
],
[
0.17005896,
0.15900504,
0.1777537
],
[
0.1922329,
0.49387102,
0.1825744
],
[
0.15911892,
0.82931734,
0.17498739
],
[
0.50486878,
0.16939072,
0.17097177
],
[
0.5088927,
0.51024413,
0.17070893
],
[
0.48885866,
0.83728895,
0.17557741
],
[
0.83001943,
0.19188254,
0.18418241
],
[
0.8395478,
0.49279936,
0.1744333
],
[
0.84621622,
0.84723767,
0.17477771
],
[
0.98653509,
0.99894391,
0.08971835
],
[
0.01936067,
0.3191189,
0.09075637
],
[
0.00714888,
0.66644215,
0.08664864
],
[
0.31867672,
0.99913696,
0.0846652
],
[
0.34531652,
0.3470198,
0.09162126
],
[
0.32178573,
0.67536157,
0.08982278
],
[
0.6622403,
0.00883686,
0.08367755
],
[
0.68114865,
0.33152899,
0.07962843
],
[
0.68113235,
0.68982102,
0.0870054
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1893"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001219907682631356456726
|
10012199076826313564567260967711368076653161089969602565522410727686365661496730880867195420325914316662058587669519349012974796852307873715649406804807082
| 2025-04-16T16:29:31
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.41414
|
[
[
-0.465234,
0.039404,
1.432439
],
[
-1.6655,
0.932285,
5.593772
],
[
2.135332,
-0.970636,
-7.0043
],
[
-0.091154,
0.352735,
-0.083204
],
[
-0.461695,
-0.434113,
0.592965
],
[
0.304632,
0.215389,
0.195519
],
[
-0.283641,
0.404574,
-0.603824
],
[
-0.026401,
0.163046,
-0.199469
],
[
-0.05579,
-0.723166,
0.18067
],
[
-0.021687,
0.008716,
-0.371071
],
[
-0.077395,
-1.025394,
-0.531088
],
[
-0.085609,
1.549626,
0.497063
],
[
0.23975,
0.254583,
0.215159
],
[
0.652139,
0.139193,
-0.896717
],
[
-0.061861,
-0.158456,
-0.767544
],
[
-0.070874,
0.420487,
0.412146
],
[
-0.524026,
-0.254919,
-0.44143
],
[
-0.458976,
-0.533824,
-0.478375
],
[
0.555078,
-1.015318,
-0.055674
],
[
0.129664,
0.020336,
-0.565808
],
[
0.146875,
-0.138277,
0.438545
],
[
-0.332028,
0.805003,
-0.318131
],
[
-0.081011,
-0.560266,
0.024656
],
[
0.3013,
1.689252,
-0.034652
],
[
1.229584,
0.317968,
0.729218
],
[
-0.226693,
-0.398148,
0.155766
],
[
-0.352755,
0.344831,
0.214121
],
[
0.588627,
0.039502,
-0.12979
],
[
-0.84785,
-0.170036,
-0.217102
],
[
0.298828,
-0.095707,
0.399377
],
[
-0.147462,
-0.044781,
0.162454
],
[
0.096962,
-0.134184,
0.182697
],
[
-0.356486,
-0.53296,
0.013019
],
[
-0.002983,
0.067267,
0.318098
],
[
0.095835,
-0.104758,
0.116097
],
[
-0.149579,
-0.003076,
0.101669
],
[
0.077452,
-0.253875,
0.435157
],
[
0.037476,
-0.141116,
-0.006273
],
[
0.000938,
-0.094629,
0.315177
]
] |
[] | null | null | null | null | null | null | 7.386609
| 0.989982
| null |
CO_2603793769138243605734342
|
2603793769138243605734342124076766617103754532796804678679666330921846462795032214054659497001915889738418369886397874858743160577238110609415712721519429
|
10127339484574401902115459673264971730523602035814923509385400310499840088438793444563587739123972093652625780649844898611400754590316684457791309512186551
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.08574003,
0.97616132,
0.42505823
],
[
0.99945364,
0.02697799,
0.5331311
],
[
0.04026746,
0.99902076,
0.48092548
],
[
0.99991829,
0.98930246,
0.25813867
],
[
0.01198423,
0.32761868,
0.25559028
],
[
0.99160855,
0.66089309,
0.25744969
],
[
0.34462938,
0.99090153,
0.26562357
],
[
0.34261254,
0.31816196,
0.25915719
],
[
0.34161984,
0.67353075,
0.2586206
],
[
0.67248694,
0.00168998,
0.26259149
],
[
0.67216389,
0.34732504,
0.2677244
],
[
0.66974497,
0.6470321,
0.25699373
],
[
0.16299276,
0.15129738,
0.17304172
],
[
0.16819477,
0.49269187,
0.18103744
],
[
0.17216556,
0.82745034,
0.17995491
],
[
0.4956495,
0.1590482,
0.17165986
],
[
0.50896305,
0.49769077,
0.17645592
],
[
0.50907303,
0.84159626,
0.17843129
],
[
0.81817232,
0.17948895,
0.17699645
],
[
0.83406515,
0.49513679,
0.17751621
],
[
0.82897044,
0.83308045,
0.17184893
],
[
0.99711691,
0.97268742,
0.08769078
],
[
0.00912558,
0.32335172,
0.08591759
],
[
0.99600527,
0.6301284,
0.08758376
],
[
0.31087899,
0.99169201,
0.08105267
],
[
0.34242144,
0.33739355,
0.08487767
],
[
0.33790815,
0.65955853,
0.08577744
],
[
0.65169166,
0.00122989,
0.08503323
],
[
0.68404475,
0.33866607,
0.08585639
],
[
0.66173808,
0.67018036,
0.08276185
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_392"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001442929142676229249255
|
10014429291426762292492551096132485720340668784925339567644556546173383903900571592630989834742188843107772407254120024896721744365193722798705272614533734
| 2025-04-16T15:44:08
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.51641
|
[
[
-4.24982,
2.493507,
-4.236941
],
[
-0.285793,
-0.023256,
-0.742933
],
[
4.532038,
-2.474037,
4.97176
],
[
0.507043,
0.472903,
-0.325885
],
[
-0.609041,
-0.294978,
0.074186
],
[
0.411783,
0.284549,
0.447334
],
[
-0.167281,
0.202545,
-0.669101
],
[
0.155748,
0.355592,
-0.301945
],
[
0.222522,
-0.875982,
0.258593
],
[
-0.176627,
-0.10099,
-0.175674
],
[
-0.083742,
-0.77765,
-0.459944
],
[
-0.323407,
0.818082,
-0.234409
],
[
-0.218766,
0.135583,
0.153601
],
[
0.126596,
-0.430812,
-0.74538
],
[
-0.520168,
0.23037,
-0.235308
],
[
0.18643,
0.404811,
0.21648
],
[
0.348082,
0.549606,
0.1261
],
[
-0.623057,
-0.361474,
-0.150344
],
[
0.59384,
-0.634681,
0.293135
],
[
-0.097769,
0.328054,
-0.628713
],
[
-0.257844,
-0.436065,
-0.157793
],
[
0.856563,
0.885071,
-0.381445
],
[
-0.698687,
0.153949,
0.357897
],
[
-0.073856,
0.627688,
0.24401
],
[
0.681989,
0.125488,
0.578129
],
[
-0.405498,
-1.008724,
-0.32756
],
[
-0.220355,
0.621189,
0.352049
],
[
-0.127177,
0.207918,
-0.219396
],
[
-0.157142,
-0.043361,
0.363115
],
[
1.207546,
-0.466391,
0.859959
],
[
0.001111,
-0.118314,
0.03939
],
[
0.025603,
-0.183611,
0.020595
],
[
-0.365627,
-0.235094,
0.137117
],
[
-0.058187,
0.006187,
0.311174
],
[
-0.04143,
-0.166324,
-0.219871
],
[
-0.283598,
0.241115,
-0.16182
],
[
0.146261,
-0.221458,
0.316713
],
[
0.087273,
-0.081173,
0.140811
],
[
-0.051045,
-0.172308,
0.13704
]
] |
[] | null | null | null | null | null | null | 7.167888
| 0.95092
| null |
CO_3470607081689348016014982
|
3470607081689348016014982162203066634523050906660997160391728754996473329830581710341050755692297587393935153121537934428960521483275564807246571496737716
|
9177558851861806099342708753526787116651642225124547656841224914639588027598438668027003675318138667235676927865001096005969168378894471074486852692749127
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.9166709,
0.36081936,
0.45800538
],
[
0.11863417,
0.24047649,
0.53086943
],
[
0.01728744,
0.29751735,
0.49128466
],
[
0.99189717,
0.98438946,
0.25978615
],
[
0.01660829,
0.32484067,
0.25702386
],
[
0.99406236,
0.65703541,
0.2547815
],
[
0.3387108,
0.99414604,
0.26522319
],
[
0.33840228,
0.31366202,
0.26124924
],
[
0.33674728,
0.68132855,
0.25801082
],
[
0.67161614,
0.00650724,
0.26025164
],
[
0.67397771,
0.34302813,
0.26467792
],
[
0.67358353,
0.65085519,
0.26043986
],
[
0.16920035,
0.15342789,
0.17333625
],
[
0.17349801,
0.50020397,
0.17987433
],
[
0.18023919,
0.82672571,
0.17477212
],
[
0.49342446,
0.15395908,
0.17250267
],
[
0.49953731,
0.48531109,
0.17636672
],
[
0.51515332,
0.83409592,
0.17680218
],
[
0.82043126,
0.17459675,
0.17246489
],
[
0.83516369,
0.48907803,
0.17638838
],
[
0.83585526,
0.83285114,
0.17566355
],
[
0.98300268,
0.97591158,
0.08814631
],
[
0.01800612,
0.32034303,
0.08398505
],
[
0.99838069,
0.64556876,
0.08527211
],
[
0.31796087,
0.99675103,
0.08084597
],
[
0.34447154,
0.3455998,
0.0870206
],
[
0.33210038,
0.65888466,
0.08349111
],
[
0.66224722,
0.99774245,
0.08547352
],
[
0.67413446,
0.33564978,
0.08200582
],
[
0.64776216,
0.67269868,
0.08064812
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_208"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001566156875134186399250
|
10015661568751341863992507170087130958432668367988649999661189791557393005643903030175126604448323285589401288849098390073258901938493797195801031883499279
| 2025-04-16T16:56:48
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.32078
|
[
[
0.929266,
-0.111332,
0.385384
],
[
-1.427326,
-0.026422,
-0.404291
],
[
0.696839,
0.044438,
-0.62677
],
[
-0.323595,
-1.014225,
0.789843
],
[
-0.035418,
0.402566,
0.180401
],
[
0.24212,
0.673506,
0.133401
],
[
-0.086975,
-0.274052,
0.326306
],
[
0.079571,
0.266881,
-0.585552
],
[
-0.064939,
0.394408,
-0.07151
],
[
-0.263803,
0.209112,
0.199106
],
[
0.686422,
-0.180986,
0.050327
],
[
-0.23244,
-0.741412,
-0.352871
],
[
0.596854,
0.601079,
-0.949245
],
[
0.042839,
0.513135,
-0.75506
],
[
0.016056,
-0.052018,
1.07172
],
[
-0.62961,
-0.710372,
-0.484965
],
[
-0.368687,
0.594867,
-0.366201
],
[
-0.021895,
-0.079203,
-0.896577
],
[
-0.842707,
-0.401317,
0.097419
],
[
0.211001,
-0.618523,
-0.026087
],
[
0.484138,
0.727384,
-0.14672
],
[
0.233968,
-0.459319,
0.045875
],
[
0.286419,
-0.296235,
-0.064089
],
[
-1.564206,
0.415192,
0.363376
],
[
-0.604083,
0.782326,
0.310883
],
[
0.191905,
-0.19704,
-0.574431
],
[
0.760427,
-0.280228,
-0.665243
],
[
-0.780721,
0.174547,
-0.162152
],
[
0.016027,
0.624254,
0.333896
],
[
0.492075,
0.129074,
0.052744
],
[
0.281656,
0.02745,
0.46718
],
[
0.410377,
-0.254659,
0.069919
],
[
0.28764,
0.0575,
0.349361
],
[
-0.081024,
-0.190499,
0.388378
],
[
-0.160408,
-0.156466,
0.396649
],
[
0.252236,
-0.288771,
0.191718
],
[
0.135292,
-0.135947,
0.144969
],
[
-0.040856,
0.039083,
0.327715
],
[
0.164689,
-0.21298,
0.446909
]
] |
[] | null | null | null | null | null | null | 1.658664
| 0.746917
| null |
CO_1098608714683720510793061
|
1098608714683720510793061162112805834646902715956356295689055792581579344330601825040683349460455512936707781648878127231511503311567520984812499681816929
|
8750599026823468738938457721566669255822352832190568948376772614639920773125371036556730060044836768377051838160223303783913849791050128719898245890367796
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.01527739,
0.89347198,
0.38304786
],
[
0.74735088,
0.83753943,
0.34131126
],
[
0.92163162,
0.82780647,
0.34075027
],
[
0.02311523,
0.99760494,
0.25338322
],
[
0.98470103,
0.31366163,
0.26205847
],
[
0.99202707,
0.65569697,
0.26654068
],
[
0.35053496,
0.99546837,
0.25523303
],
[
0.32189195,
0.31200762,
0.26866189
],
[
0.32810809,
0.64946626,
0.25956761
],
[
0.6966796,
0.01162236,
0.26108899
],
[
0.64597288,
0.35025241,
0.26718308
],
[
0.6645106,
0.6841785,
0.2718516
],
[
0.17830816,
0.15190746,
0.17708561
],
[
0.15868619,
0.47527347,
0.18446536
],
[
0.1711802,
0.82449525,
0.16829515
],
[
0.5302566,
0.17469178,
0.18046743
],
[
0.50221035,
0.48924766,
0.18041105
],
[
0.51170722,
0.82519892,
0.18209625
],
[
0.85837299,
0.17335739,
0.17169452
],
[
0.82356169,
0.50377633,
0.17713639
],
[
0.83527373,
0.81401245,
0.17485111
],
[
0.00933447,
0.00659595,
0.08406669
],
[
0.99760523,
0.34079125,
0.08498909
],
[
0.02356223,
0.65741207,
0.08343408
],
[
0.35993839,
0.98218405,
0.08614339
],
[
0.3311872,
0.32850063,
0.09099347
],
[
0.33167024,
0.6558111,
0.09213841
],
[
0.68996436,
0.98971389,
0.08866721
],
[
0.66517239,
0.31866758,
0.08311905
],
[
0.65716792,
0.65649798,
0.08577902
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_4975"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001658055361511787708781
|
10016580553615117877087810126809599665362866922278355097687473575025307701713762057552281107312696549712299683559596405783350117419400747313134087693597101
| 2025-04-16T17:32:29
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.22835
|
[
[
1.062296,
1.410958,
1.240684
],
[
-1.02389,
-1.129545,
-1.289559
],
[
0.820787,
-0.001819,
0.857932
],
[
-0.085549,
0.893861,
-0.033586
],
[
0.764806,
-0.137187,
0.269512
],
[
-0.256278,
-0.296091,
0.174925
],
[
-0.913216,
-0.384788,
-0.983268
],
[
0.345015,
0.314433,
-1.028187
],
[
0.069726,
-0.15425,
-0.733885
],
[
-0.326185,
0.401471,
-0.301445
],
[
-0.776616,
0.476588,
0.047748
],
[
-0.264713,
-0.540941,
-0.336472
],
[
1.073373,
0.79693,
0.234248
],
[
1.400386,
-0.018648,
-0.127178
],
[
1.166128,
-0.3673,
0.053296
],
[
0.180908,
1.128683,
-0.244746
],
[
-0.021744,
-0.069577,
0.82699
],
[
-0.022003,
-0.534415,
0.201495
],
[
-1.003969,
-1.521924,
-0.903596
],
[
-0.763916,
1.391109,
0.361102
],
[
-0.327363,
-0.470874,
0.002018
],
[
0.256087,
-0.427875,
-0.206341
],
[
-0.668149,
-0.280972,
-0.407947
],
[
-0.104169,
0.855209,
1.375511
],
[
-0.229266,
-0.101171,
-0.030278
],
[
-0.023885,
-0.840117,
-0.673509
],
[
0.170157,
0.327157,
-0.106354
],
[
-1.048967,
-0.085745,
0.21789
],
[
0.792111,
-0.026611,
0.093919
],
[
-0.04757,
-0.17499,
-0.182653
],
[
0.180434,
0.032244,
0.256588
],
[
0.384588,
-0.398601,
-0.153699
],
[
0.164215,
0.139265,
0.255132
],
[
-0.179196,
-0.011069,
0.2381
],
[
-0.132727,
0.051395,
0.369603
],
[
-0.036629,
-0.025148,
0.473751
],
[
0.047413,
0.224559,
0.10989
],
[
-0.504254,
-0.463546,
0.012513
],
[
-0.08989,
0.032499,
0.086759
]
] |
[] | null | null | null | null | null | null | 2.158373
| 0.873497
| null |
CO_1210460005906889909710416
|
12104600059068899097104165054820664805112515764257204014170533303509479666059073726051618386568294546001325329805344509498331696270891539660018510537736549
|
13340409031412946574634997194404061064101840413868501962490777421053643467561848601557348365301098342094940085446750410467165892931611579865409274246896384
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.48019074,
0.03134118,
0.33008045
],
[
0.57663308,
0.30662203,
0.37615141
],
[
0.48934418,
0.22169532,
0.3326488
],
[
0.00020552,
0.97191808,
0.26231945
],
[
0.97453553,
0.34789864,
0.26462837
],
[
0.99538142,
0.66580314,
0.25572272
],
[
0.32648356,
0.97379091,
0.26443275
],
[
0.3062143,
0.30654044,
0.27586096
],
[
0.324843,
0.64473307,
0.26122947
],
[
0.67641051,
0.97338304,
0.26760059
],
[
0.65856192,
0.32283672,
0.26417738
],
[
0.67250106,
0.66233583,
0.25431129
],
[
0.14761294,
0.14485271,
0.17676992
],
[
0.1398314,
0.48818904,
0.17751792
],
[
0.14648833,
0.82740377,
0.17094555
],
[
0.49347656,
0.1400179,
0.17871915
],
[
0.49475669,
0.49501844,
0.17209445
],
[
0.4941217,
0.82962915,
0.17226921
],
[
0.84136614,
0.18085008,
0.18437164
],
[
0.83078578,
0.48023541,
0.16861139
],
[
0.83079755,
0.84601623,
0.17273904
],
[
0.998474,
0.00478221,
0.08437677
],
[
0.0080425,
0.32996947,
0.08582373
],
[
0.99799847,
0.65258915,
0.07592818
],
[
0.33738753,
0.00174466,
0.08538776
],
[
0.32628376,
0.33922664,
0.09219558
],
[
0.32485476,
0.66059315,
0.08656466
],
[
0.68324217,
0.00522348,
0.08411863
],
[
0.64701056,
0.32872806,
0.08499435
],
[
0.66578612,
0.6698636,
0.08642425
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_7217"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001826576301570056288700
|
10018265763015700562887000335854652544395159416843523265398203047703124854779219125154216971313116782746774156907832849171443075932284069667061784402611519
| 2025-04-17T18:06:06
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.09076
|
[
[
0.015321,
-0.301327,
0.856882
],
[
0.899554,
0.437698,
-0.90508
],
[
-0.54532,
0.385541,
-0.222103
],
[
-0.107674,
-0.403287,
0.302898
],
[
0.041998,
0.537117,
-0.866992
],
[
-0.430506,
-0.266596,
-0.325218
],
[
-0.224359,
0.583132,
0.095892
],
[
-0.259932,
-1.388667,
0.012533
],
[
0.441923,
0.408243,
-0.163773
],
[
0.425471,
0.286192,
-0.419838
],
[
0.057274,
-0.358359,
0.440797
],
[
-0.580622,
-0.119087,
-0.215754
],
[
-0.137932,
-1.2056,
-0.199772
],
[
0.653016,
0.52194,
-0.126192
],
[
-0.102567,
0.144613,
0.201491
],
[
-1.037227,
0.722907,
0.72377
],
[
-0.959302,
0.033228,
0.115539
],
[
0.972425,
0.363988,
-0.24088
],
[
-0.073468,
0.786557,
-0.172195
],
[
0.6551,
-0.071609,
-1.183799
],
[
-0.659584,
-0.418427,
0.386945
],
[
-0.210179,
-0.195751,
-0.470005
],
[
0.969286,
-0.500994,
1.232012
],
[
0.668306,
-0.513906,
0.475864
],
[
-0.159202,
0.102583,
0.381548
],
[
0.44255,
0.155915,
0.212786
],
[
-0.607067,
0.211593,
0.237871
],
[
0.06072,
0.451342,
-0.583955
],
[
-0.624224,
0.42372,
0.50753
],
[
0.467258,
-0.753938,
0.561894
],
[
-0.013056,
-0.13891,
0.019957
],
[
0.04642,
0.179851,
-0.039403
],
[
0.01037,
0.084386,
0.19929
],
[
0.118809,
-0.140155,
0.141769
],
[
0.007461,
-0.308847,
-0.030604
],
[
0.011489,
0.033643,
-0.142822
],
[
0.08437,
-0.47427,
-0.099836
],
[
-0.367944,
0.30607,
-0.489975
],
[
0.093078,
0.358303,
-0.201593
]
] |
[] | null | null | null | null | null | null | 1.645711
| 0.739165
| null |
CO_1071167666575067908103133
|
10711676665750679081031338939048682832535080258418143489019772046203354308407382560307046298414486208149158022067675491343143412591120026555924365629761446
|
7199904503605082167212440438555510637014831932867477127384853123495301718090841153589916821519318497161094606052620238512722419753539126899391887778197043
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.95138929,
0.18624232,
0.3808733
],
[
0.28237813,
0.15517833,
0.32494706
],
[
0.00017676,
0.12299639,
0.33096232
],
[
0.01270273,
0.99930241,
0.25503946
],
[
0.99628666,
0.32551974,
0.26885562
],
[
0.01403082,
0.67729757,
0.2612088
],
[
0.34943365,
0.98552419,
0.26470857
],
[
0.34557588,
0.35028517,
0.27164193
],
[
0.32580714,
0.65216545,
0.25674396
],
[
0.66981883,
0.98019181,
0.25760811
],
[
0.66206893,
0.32365078,
0.25320621
],
[
0.6826175,
0.66387118,
0.26202021
],
[
0.18852292,
0.19578284,
0.17737707
],
[
0.14506595,
0.49773658,
0.17369943
],
[
0.17579573,
0.83009267,
0.16997812
],
[
0.52567208,
0.13891506,
0.16724238
],
[
0.51229804,
0.48497352,
0.17110774
],
[
0.4897899,
0.81006485,
0.17600773
],
[
0.84619742,
0.15828144,
0.17400475
],
[
0.82743918,
0.50040816,
0.18265913
],
[
0.85146745,
0.83290726,
0.17117745
],
[
0.01757083,
0.01444513,
0.08900375
],
[
0.98655501,
0.34726774,
0.07797167
],
[
0.98919176,
0.67886687,
0.08102175
],
[
0.34262893,
0.99377523,
0.08221498
],
[
0.32615563,
0.32804549,
0.08274662
],
[
0.33966051,
0.65527494,
0.08317975
],
[
0.67844187,
0.98322952,
0.08674599
],
[
0.67427122,
0.32190059,
0.08158378
],
[
0.65975945,
0.66958365,
0.08063792
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_6928"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001871617226688407645149
|
10018716172266884076451498499441557144328757805696425219101722718886227201300162448420842471717132748326830161502709456486543381850794218715803519394832101
| 2025-04-16T18:31:03
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.73083
|
[
[
-0.014915,
0.275498,
2.513984
],
[
1.755875,
1.248229,
-0.889466
],
[
-1.300808,
-0.689995,
0.973611
],
[
0.262029,
-0.456575,
0.404847
],
[
-0.400769,
0.392906,
0.060085
],
[
0.218069,
-0.201622,
-0.892595
],
[
0.546476,
0.307108,
-0.704544
],
[
0.634759,
0.642328,
0.706298
],
[
0.668184,
-0.778805,
-0.588705
],
[
-0.67334,
-0.38844,
-0.635922
],
[
-0.913559,
0.411401,
0.884983
],
[
-1.958776,
0.45666,
0.74592
],
[
0.535176,
-0.456443,
-0.711213
],
[
-0.83352,
-0.083397,
-0.785764
],
[
-0.695025,
0.376993,
0.063137
],
[
0.874222,
-0.339253,
-0.37379
],
[
0.221171,
0.497097,
-0.033138
],
[
1.231964,
-1.190122,
0.857618
],
[
-0.318442,
-1.155638,
-1.213662
],
[
0.672944,
-0.418656,
-1.077257
],
[
0.080204,
-0.021918,
0.440802
],
[
0.538446,
-0.398462,
0.805479
],
[
-0.469544,
0.252892,
-0.790277
],
[
0.714694,
0.040645,
-0.693545
],
[
-0.848408,
0.405659,
-1.438673
],
[
0.276443,
-0.273776,
-0.630285
],
[
-0.262288,
0.331525,
-0.478763
],
[
-0.332594,
-0.317765,
-0.364641
],
[
-0.271826,
-0.357193,
-0.328985
],
[
-1.256844,
0.50725,
0.190058
],
[
0.404233,
0.293437,
0.345216
],
[
0.133441,
0.145736,
0.587694
],
[
0.283946,
0.012543,
0.634008
],
[
-0.033159,
0.1698,
0.587897
],
[
0.069931,
0.074638,
0.474311
],
[
0.08816,
0.149841,
0.662533
],
[
-0.075138,
0.472047,
0.097378
],
[
0.346106,
-0.038435,
0.282368
],
[
0.092364,
0.168155,
0.27421
]
] |
[] | null | null | null | null | null | null | 2.529078
| 1.026692
| null |
CO_1276627867085113806914561
|
12766278670851138069145612627260515711621260685226877463308539983270742078711909300297462265257145374741227447419064827576548927468660199025545903101771529
|
5262617523740483497013637349890562362663041478393638949842030750719585940546458653050146159770803141190402943559567143179289235368509577311359920943354493
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.30000891,
0.82028331,
0.33150063
],
[
0.07260745,
0.625375,
0.37641979
],
[
0.16628343,
0.70575596,
0.33382669
],
[
0.98744942,
0.01644794,
0.25380644
],
[
0.01887004,
0.33836574,
0.26352765
],
[
0.01232431,
0.69067323,
0.26429503
],
[
0.30237827,
0.01166272,
0.26957976
],
[
0.33227366,
0.32866914,
0.25871616
],
[
0.34975606,
0.66929514,
0.26062081
],
[
0.6824238,
0.03074907,
0.26276789
],
[
0.69051675,
0.35211038,
0.25708536
],
[
0.71062478,
0.69533518,
0.25201706
],
[
0.16122811,
0.17676514,
0.17794516
],
[
0.1891669,
0.5092735,
0.18039584
],
[
0.17873167,
0.83566335,
0.17322741
],
[
0.49037713,
0.18414116,
0.18012028
],
[
0.51312699,
0.50854052,
0.17785827
],
[
0.49474046,
0.86931176,
0.17500088
],
[
0.84147057,
0.20483883,
0.1791592
],
[
0.84796893,
0.52215015,
0.17945519
],
[
0.83910592,
0.85917871,
0.16706853
],
[
0.99705403,
0.01473602,
0.07963831
],
[
0.01388888,
0.34085567,
0.09101017
],
[
0.00501055,
0.67143383,
0.08992674
],
[
0.34530009,
0.00685635,
0.09239494
],
[
0.33576557,
0.34264813,
0.0902606
],
[
0.35106931,
0.66678652,
0.08941877
],
[
0.67256165,
0.02379181,
0.08830688
],
[
0.67618841,
0.34883139,
0.08839065
],
[
0.69164528,
0.66723288,
0.08470219
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_5146"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1001708440690476293001075
|
10017084406904762930010750605492073614992851058415185118206805193751868540274601316221919736812240617903250041416533221567812028071870266256689029316024677
| 2025-04-16T20:15:40
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.14593
|
[
[
0.033469,
-0.370181,
0.001513
],
[
0.570234,
-1.47497,
-1.423939
],
[
-0.674222,
2.081375,
0.569847
],
[
0.879263,
-0.157537,
0.774641
],
[
-0.061835,
-1.526094,
-0.28678
],
[
-0.32384,
1.331639,
0.00617
],
[
0.035594,
0.366974,
-0.968054
],
[
-0.242133,
-1.250418,
0.024042
],
[
-0.314589,
0.75717,
0.002259
],
[
-0.385972,
-0.524984,
-0.203377
],
[
0.500729,
0.047006,
-0.395086
],
[
0.352694,
-0.133802,
-0.395219
],
[
-0.369684,
-0.465401,
0.685293
],
[
-0.063052,
0.314515,
-1.005717
],
[
0.51593,
-0.341142,
0.476265
],
[
-0.646167,
0.020792,
-0.453711
],
[
-0.126696,
-0.299343,
0.521561
],
[
-0.683561,
-0.305969,
0.611321
],
[
0.229206,
1.19299,
1.006615
],
[
-0.002486,
-0.227398,
-0.641084
],
[
1.118667,
0.019456,
1.073066
],
[
-0.267873,
-0.189927,
-0.32786
],
[
0.61617,
-0.622804,
0.742936
],
[
0.725491,
-0.199413,
0.027473
],
[
-0.267308,
0.058237,
0.281511
],
[
0.251171,
-0.189785,
0.683463
],
[
-0.251121,
0.964869,
0.548206
],
[
-1.008759,
0.333473,
-1.510349
],
[
-1.031196,
0.377354,
0.112746
],
[
-0.043406,
-0.599077,
-0.465006
],
[
0.050862,
0.001294,
-0.018336
],
[
-0.123467,
0.285334,
-0.233417
],
[
-0.012949,
0.091602,
0.27135
],
[
0.44568,
-0.028279,
0.065502
],
[
0.387586,
0.016731,
-0.129575
],
[
0.184999,
0.091305,
0.079223
],
[
0.166221,
-0.121663,
0.041799
],
[
-0.199469,
0.391841,
-0.186925
],
[
0.070645,
0.286477,
0.062541
]
] |
[] | null | null | null | null | null | null | 2.260846
| 0.870441
| null |
CO_9538909303518281908665590
|
9538909303518281908665590812880356241719137787476285505399978011131378229765381405939884870567152316102651664879584502305357084869791855265170715693486842
|
566668867425105801035821092075962425477761676922912802348839577629899505303744613191141712806401564745617847744253138851663129503185238088136299754430153
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.53345639,
0.74048901,
0.34503271
],
[
0.49701431,
0.02002698,
0.39300633
],
[
0.53735595,
0.91293369,
0.3477946
],
[
0.98372976,
0.01430483,
0.24699322
],
[
0.01131193,
0.37189658,
0.26215328
],
[
0.01958724,
0.67228408,
0.25567536
],
[
0.33030481,
0.00037391,
0.26779291
],
[
0.35071635,
0.36503611,
0.25639018
],
[
0.35096494,
0.66874155,
0.25777307
],
[
0.66809108,
0.02188289,
0.27043266
],
[
0.6680357,
0.34444512,
0.26169306
],
[
0.67666907,
0.68229245,
0.26666372
],
[
0.18624761,
0.18742203,
0.17002189
],
[
0.17667581,
0.50912745,
0.17603903
],
[
0.16553327,
0.85009507,
0.16959599
],
[
0.51929421,
0.17558646,
0.17874418
],
[
0.51121058,
0.51238894,
0.16767912
],
[
0.50437162,
0.85009067,
0.17117314
],
[
0.83980064,
0.16433439,
0.16626581
],
[
0.83445614,
0.51086708,
0.17964124
],
[
0.81646353,
0.83386102,
0.17031173
],
[
0.01482448,
0.01220558,
0.08520279
],
[
0.99761013,
0.35266338,
0.08080083
],
[
0.98744132,
0.67732479,
0.08510286
],
[
0.34688447,
0.00206628,
0.08232754
],
[
0.33540855,
0.33591837,
0.07923207
],
[
0.3339054,
0.65540021,
0.08079005
],
[
0.68439667,
0.00080575,
0.08897955
],
[
0.68304305,
0.33207328,
0.08359975
],
[
0.66403716,
0.6772179,
0.08488619
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_3677"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1002120869306177670869384
|
10021208693061776708693844887620644265503101291073748443086672176095819451941736499553086107789348330972213698735102804073223938094882000930915097053376124
| 2025-04-16T18:30:26
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.75371
|
[
[
-2.650617,
-1.966559,
0.830856
],
[
2.827408,
2.464672,
-0.468395
],
[
0.083975,
-1.019405,
-0.148804
],
[
0.770197,
0.468561,
0.727975
],
[
-0.576616,
0.194673,
-0.560633
],
[
0.398714,
-0.617464,
0.050778
],
[
0.079608,
-0.163223,
-0.216765
],
[
0.478852,
-0.921321,
-0.03827
],
[
-0.125101,
0.356757,
0.076632
],
[
-0.180479,
0.599023,
-0.591821
],
[
0.027858,
-0.211,
-0.158066
],
[
0.585651,
-0.166917,
0.620185
],
[
-0.200956,
0.24211,
0.431785
],
[
-0.384122,
0.121572,
0.412091
],
[
-0.741207,
0.6445,
0.375351
],
[
-0.391242,
0.02349,
0.513814
],
[
-0.992734,
-0.650481,
-0.447362
],
[
0.670212,
0.098681,
0.088806
],
[
-0.380266,
-0.100829,
-0.085323
],
[
-0.346617,
0.227132,
1.323487
],
[
0.0172,
0.869295,
0.00733
],
[
-1.58643,
0.234611,
-0.566843
],
[
0.866292,
-1.693311,
0.159868
],
[
0.536743,
1.291786,
0.019528
],
[
1.297304,
-0.018304,
0.00868
],
[
0.590002,
-0.319411,
-0.897859
],
[
-0.269514,
0.238315,
0.915028
],
[
0.550779,
0.240312,
-0.081389
],
[
-0.206021,
-0.895082,
0.642345
],
[
-0.900137,
-0.019718,
0.370815
],
[
-0.154972,
0.159592,
-0.057575
],
[
0.208827,
-0.178691,
-0.520558
],
[
-0.169061,
-0.018043,
-0.303075
],
[
-0.19629,
0.106243,
-0.045756
],
[
-0.097682,
-0.195627,
-0.751996
],
[
0.09071,
0.30934,
-0.456335
],
[
0.097743,
-0.29985,
0.130129
],
[
-0.006452,
0.11172,
-1.170492
],
[
0.360262,
0.452687,
-0.159887
]
] |
[] | null | null | null | null | null | null | 3.779979
| 0.975023
| null |
CO_4594309948353363667188473
|
4594309948353363667188473196595676173149542951692801374338344285021022862792555589342320664702964994307766445894647237435967023077153367574457052222122090
|
8837184294282869533340609751493427112426650214735655472712172785340968060278221738181973345496601087677936585801874746919932188325856392263683098728875176
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.1503751,
0.28182554,
0.33253591
],
[
0.87580213,
0.07061118,
0.34737158
],
[
0.99045845,
0.18374983,
0.32194089
],
[
0.99251435,
0.99344381,
0.24223325
],
[
0.99948139,
0.34162367,
0.25380834
],
[
0.98717171,
0.67823822,
0.24763975
],
[
0.33520673,
0.00780148,
0.25094194
],
[
0.33069309,
0.36068791,
0.25526371
],
[
0.333137,
0.67243615,
0.25117113
],
[
0.66999264,
0.98251854,
0.25990743
],
[
0.667604,
0.34461625,
0.25100782
],
[
0.65678703,
0.67140655,
0.24758667
],
[
0.17484014,
0.16725851,
0.16666498
],
[
0.17580408,
0.50063189,
0.16579903
],
[
0.17852253,
0.81744233,
0.16498824
],
[
0.51176471,
0.17365407,
0.16700612
],
[
0.51570362,
0.51250338,
0.16846138
],
[
0.49096203,
0.84245998,
0.16764355
],
[
0.83700846,
0.16993882,
0.16575297
],
[
0.84104085,
0.49366071,
0.16238556
],
[
0.82607944,
0.81814761,
0.16381369
],
[
0.01784051,
0.99343051,
0.08620836
],
[
0.99168944,
0.34656374,
0.07919598
],
[
0.99983913,
0.65406154,
0.08034943
],
[
0.32263649,
0.00248886,
0.08094791
],
[
0.32836201,
0.33877402,
0.08589151
],
[
0.34284807,
0.66417091,
0.07602801
],
[
0.65869808,
0.99911878,
0.08200439
],
[
0.66513946,
0.34515708,
0.07768368
],
[
0.67685526,
0.66946052,
0.07755812
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1188"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1002187417047014505368127
|
10021874170470145053681279251899042285745022038365556051217688361452788906810078722700848779634510703293777087193372538708536791031381276625751531834628550
| 2025-04-16T16:22:41
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -207.66882
|
[
[
1.279749,
0.231405,
-5.494962
],
[
0.04199,
-0.017148,
0.526151
],
[
-1.320636,
-0.215824,
4.98469
],
[
-0.000166,
0.000075,
-0.315284
],
[
0.000003,
0.000264,
-0.316422
],
[
0.000777,
-0.000269,
-0.316817
],
[
0.000261,
-0.000025,
-0.316665
],
[
0.000755,
0.001019,
-0.313466
],
[
0.000131,
-0.000935,
-0.314233
],
[
-0.000187,
0.000721,
-0.317578
],
[
-0.000844,
0.00004,
-0.313293
],
[
-0.001002,
-0.000505,
-0.31015
],
[
-0.009334,
-0.004848,
-0.119726
],
[
-0.005189,
0.002556,
-0.125882
],
[
0.000246,
0.002553,
-0.125179
],
[
0.004382,
-0.006502,
-0.121856
],
[
0.013816,
0.017763,
-0.122753
],
[
0.008943,
-0.01106,
-0.123285
],
[
0.00502,
0.000354,
-0.125333
],
[
-0.008623,
0.008939,
-0.121982
],
[
-0.009268,
-0.009303,
-0.119845
],
[
0.002752,
0.002857,
0.015581
],
[
-0.001509,
-0.00062,
0.028124
],
[
0.00284,
-0.002089,
0.017215
],
[
-0.000832,
-0.001879,
0.027646
],
[
-0.000028,
-0.000344,
0.035304
],
[
-0.000964,
0.002428,
0.027159
],
[
-0.002035,
0.002521,
0.01786
],
[
0.001375,
-0.000045,
0.02634
],
[
-0.002066,
-0.002249,
0.016834
],
[
-0.006703,
-0.006644,
0.413383
],
[
0.00458,
0.00016,
0.412385
],
[
-0.006647,
0.006469,
0.413417
],
[
0.000125,
0.004695,
0.412298
],
[
0.000279,
0.000235,
0.410861
],
[
0.000198,
-0.004841,
0.411856
],
[
0.006408,
-0.006542,
0.413445
],
[
-0.004948,
0.000285,
0.41132
],
[
0.006352,
0.006331,
0.412843
]
] |
[] | null | null | null | null | null | null | 5.646761
| 0.492489
| null |
CO_7190631359252135724043928
|
7190631359252135724043928216881148715387847541411897648205539517280217069382653049313177619526488243537720892607550597990449894452627082350306645714744202
|
11275056120829389171367149927424795203235680193576048042024232538727719558533977042397848129264341962350027738088734319130061210898826442215390761030569560
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.11557632,
0.10696288,
0.54589943
],
[
0.17650167,
0.11991313,
0.42849631
],
[
0.1500145,
0.11372014,
0.48559601
],
[
0,
0,
0.0868
],
[
0,
0.33333,
0.0868
],
[
0,
0.66667,
0.0868
],
[
0.33333,
0,
0.0868
],
[
0.33333,
0.33333,
0.0868
],
[
0.33333,
0.66667,
0.0868
],
[
0.66667,
0,
0.0868
],
[
0.66667,
0.33333,
0.0868
],
[
0.66667,
0.66667,
0.0868
],
[
0,
0,
0.25826821
],
[
0,
0.33333,
0.25826821
],
[
0,
0.66667,
0.25826821
],
[
0.33333,
0,
0.25826821
],
[
0.33333,
0.33333,
0.25826821
],
[
0.33333,
0.66667,
0.25826821
],
[
0.66667,
0,
0.25826821
],
[
0.66667,
0.33333,
0.25826821
],
[
0.66667,
0.66667,
0.25826821
],
[
0.16667,
0.16667,
0.17446929
],
[
0.16667,
0.5,
0.17446929
],
[
0.16667,
0.83333,
0.17446929
],
[
0.5,
0.16667,
0.17446929
],
[
0.5,
0.5,
0.17446929
],
[
0.5,
0.83333,
0.17446929
],
[
0.83333,
0.16667,
0.17446929
],
[
0.83333,
0.5,
0.17446929
],
[
0.83333,
0.83333,
0.17446929
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_test_972"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1002855402380084554377816
|
10028554023800845543778161072593255062450799876144995852242223283596321128655042347653907528226361642412743559325252250279191662542807729478336984050813093
| 2025-04-16T19:49:42
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.32813
|
[
[
0.532174,
1.350037,
0.500053
],
[
-0.318798,
-1.670392,
1.155892
],
[
0.511316,
-0.00175,
-1.305587
],
[
-0.001008,
0.205517,
-0.698093
],
[
0.680038,
0.304954,
0.085537
],
[
-0.16602,
0.141658,
-0.529102
],
[
-0.579555,
0.381411,
1.424094
],
[
-0.890402,
0.055433,
0.40429
],
[
0.404891,
-0.760259,
-0.531775
],
[
0.02765,
0.151864,
-0.783709
],
[
-0.887602,
-0.249522,
-0.212613
],
[
0.175919,
0.457772,
0.804634
],
[
-0.322475,
1.012743,
-0.446578
],
[
0.598158,
-0.181138,
-0.227394
],
[
-0.13015,
-0.845813,
-0.523324
],
[
0.831099,
-0.842954,
-0.683066
],
[
-0.779087,
0.263507,
-0.175498
],
[
0.285233,
0.891276,
1.119909
],
[
0.262194,
0.293022,
0.644748
],
[
0.995727,
-0.199637,
-0.578498
],
[
-0.423938,
-0.046423,
0.135256
],
[
-0.297955,
-0.356991,
0.740791
],
[
-0.054808,
0.143186,
0.558058
],
[
-1.247209,
-0.352637,
-0.371542
],
[
0.600656,
-0.660644,
0.210856
],
[
-0.208075,
0.636035,
-0.630624
],
[
0.694923,
0.134055,
0.433021
],
[
-0.788643,
0.447317,
0.27342
],
[
0.49947,
-0.504905,
1.009393
],
[
-0.002586,
0.010886,
0.758565
],
[
0.123488,
0.302056,
-0.442468
],
[
-0.138028,
-0.259976,
-0.233385
],
[
0.122036,
-0.032485,
-0.309902
],
[
-0.212235,
-0.227733,
-0.098963
],
[
-0.463438,
-0.075196,
-0.377484
],
[
-0.203244,
0.076903,
-0.023029
],
[
-0.083084,
0.06162,
-0.324025
],
[
0.432442,
0.043433,
-0.303219
],
[
0.387827,
-0.128307,
-0.407767
]
] |
[] | null | null | null | null | null | null | 2.056193
| 0.882799
| null |
CO_1177319727919497226165547
|
11773197279194972261655477184979705821479703043453301665747296149509392980897303867118693765123128101640768406778715749342909220826293997753038022354839545
|
6802940596919732419165729636833939439609025504214751742505487194616000503984485321136808925417106496153597369411490565346655579534836421534319687201944010
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.08110995,
0.99539762,
0.35605334
],
[
0.18021304,
0.28515734,
0.31889076
],
[
0.17014668,
0.10255069,
0.32025601
],
[
0.98369738,
0.96654258,
0.2666748
],
[
0.98930745,
0.31548687,
0.25278807
],
[
0.98523919,
0.64520943,
0.25918258
],
[
0.34075008,
0.00368187,
0.25002035
],
[
0.37626445,
0.35477918,
0.25798346
],
[
0.31515351,
0.6945555,
0.25874495
],
[
0.65771993,
0.98441172,
0.25630446
],
[
0.69057784,
0.32873545,
0.25532731
],
[
0.64440697,
0.65569776,
0.24650151
],
[
0.16152702,
0.15233791,
0.17269877
],
[
0.15526688,
0.50254633,
0.17499899
],
[
0.16255428,
0.84302118,
0.17371442
],
[
0.49433504,
0.17715099,
0.17291918
],
[
0.50488375,
0.49248521,
0.1659491
],
[
0.49187938,
0.81466151,
0.15912149
],
[
0.82546571,
0.15382056,
0.16538276
],
[
0.81996917,
0.49704798,
0.17027356
],
[
0.83997499,
0.82964707,
0.17078463
],
[
0.0044845,
0.00548194,
0.07830915
],
[
0.99823748,
0.33391349,
0.08126053
],
[
0.01602174,
0.67362129,
0.08611286
],
[
0.32611528,
0.00700755,
0.08215137
],
[
0.32741084,
0.32315934,
0.08784855
],
[
0.32379734,
0.65788898,
0.07968111
],
[
0.67680906,
0.98936917,
0.08082111
],
[
0.65869607,
0.33639251,
0.07665201
],
[
0.67178823,
0.66362673,
0.07671627
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_7595"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1002917827711251021123069
|
10029178277112510211230696201830906010117343348591755552738549581143852997812106929676856761629962423511702839071337452916343423516320571338504953224166605
| 2025-04-16T17:15:37
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.36864
|
[
[
-1.113935,
-0.646257,
-0.002964
],
[
1.2454,
-0.412163,
-0.930116
],
[
0.1464,
1.19756,
0.624354
],
[
0.337721,
-0.182698,
-0.255493
],
[
-0.095255,
0.989734,
-0.015476
],
[
-0.166405,
-0.614833,
0.31826
],
[
0.191183,
0.092086,
0.375031
],
[
0.092816,
0.089639,
0.640293
],
[
-0.797765,
0.72448,
-0.100983
],
[
-0.460453,
0.302701,
-0.252974
],
[
0.110141,
0.902112,
0.311407
],
[
0.325326,
-0.582322,
-0.014177
],
[
-0.530229,
-0.044271,
-0.449523
],
[
-0.294847,
0.105885,
0.961995
],
[
0.122691,
-1.009655,
-0.241228
],
[
0.129846,
-0.4693,
0.319292
],
[
0.685209,
-0.038009,
0.18408
],
[
0.484578,
0.437061,
1.029181
],
[
0.33749,
-1.083128,
0.057361
],
[
-0.62551,
-0.076701,
0.927334
],
[
1.035395,
0.774787,
-0.131212
],
[
-0.597049,
-0.567138,
0.20144
],
[
-0.031797,
-0.042772,
-0.402463
],
[
-0.191709,
-0.650236,
-0.280961
],
[
0.300403,
0.124512,
-0.062393
],
[
0.313317,
0.907662,
-0.380772
],
[
0.175038,
-0.439335,
-0.737798
],
[
-0.318883,
-0.246146,
1.273606
],
[
-0.085498,
0.562258,
-0.543295
],
[
-0.88224,
-0.229135,
-0.291587
],
[
-0.021216,
0.12844,
-0.599592
],
[
0.006368,
0.072213,
0.150195
],
[
-0.081262,
-0.032787,
-0.456236
],
[
-0.169459,
0.105142,
-0.407209
],
[
-0.126676,
-0.076619,
0.310817
],
[
-0.102884,
-0.329076,
-0.215108
],
[
0.226239,
0.351544,
-0.495438
],
[
0.123265,
0.006088,
0.060717
],
[
0.340802,
-0.101147,
-0.454455
]
] |
[] | null | null | null | null | null | null | 1.608109
| 0.788814
| null |
CO_1073666261522398226046150
|
10736662615223982260461507125208768854673079373406499538226539663893499278095029186981774956548051727390134648955358176135574859541100099008377519006833068
|
5377981571998285912165166344408802323739135371862918098117692734197758262672516726019520856904540090185547935435888616128521036678206319845531883937772894
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.92195125,
0.93475444,
0.36981513
],
[
0.21317961,
0.01296863,
0.36560534
],
[
0.06717127,
0.9615689,
0.34436137
],
[
0.9690106,
0.99673826,
0.25800704
],
[
0.99994264,
0.31631992,
0.25009612
],
[
0.00695328,
0.67354214,
0.24463674
],
[
0.31082668,
0.98779255,
0.26134259
],
[
0.33540394,
0.32501426,
0.24496041
],
[
0.35132261,
0.63678062,
0.25164332
],
[
0.64940359,
0.98183201,
0.25271074
],
[
0.66094614,
0.30647599,
0.24744109
],
[
0.66083945,
0.66075029,
0.24884902
],
[
0.16830464,
0.16360334,
0.17199408
],
[
0.17244431,
0.49904977,
0.16251681
],
[
0.15565157,
0.85645897,
0.17123197
],
[
0.49576703,
0.15282921,
0.16570249
],
[
0.49560968,
0.49216572,
0.16305318
],
[
0.48127861,
0.82398418,
0.16362437
],
[
0.82766828,
0.17481278,
0.16617812
],
[
0.84561927,
0.50003196,
0.16386108
],
[
0.80491541,
0.82638229,
0.16840374
],
[
0.00567418,
0.01418956,
0.08125945
],
[
0.00125284,
0.33705772,
0.08238137
],
[
0.00389543,
0.68754475,
0.0846172
],
[
0.32728438,
0.99445542,
0.08079624
],
[
0.32768702,
0.31390954,
0.08313138
],
[
0.32730341,
0.67047443,
0.08313763
],
[
0.67106963,
0.00052713,
0.07485803
],
[
0.66527743,
0.32470657,
0.08313086
],
[
0.67704178,
0.66520398,
0.08140988
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1107"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1002917276664992360782374
|
10029172766649923607823748895701614968267690980728506075911484746287543947807234707568707243420671718592013174692644276343914112898884138116122952501456909
| 2025-04-16T18:52:09
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.45256
|
[
[
-0.490586,
-0.190723,
-0.154951
],
[
3.649748,
-0.669436,
-0.009127
],
[
-3.792043,
0.804139,
0.869465
],
[
-0.336332,
0.149756,
-0.335876
],
[
0.116218,
0.208902,
0.052167
],
[
0.084759,
-0.494044,
-0.194307
],
[
0.524876,
-0.074817,
-0.193038
],
[
-0.272529,
-0.020827,
-0.829496
],
[
-0.233024,
1.080668,
0.800641
],
[
0.098432,
0.302209,
-0.599094
],
[
0.535651,
-0.353207,
0.037604
],
[
-0.196005,
-0.589474,
-0.101362
],
[
-0.236017,
-0.093414,
0.264504
],
[
-0.128159,
0.25511,
0.112302
],
[
-0.056561,
-0.234666,
0.307926
],
[
-0.175703,
-0.267825,
1.105774
],
[
-0.127284,
0.161011,
-0.480709
],
[
0.551046,
0.293134,
-0.671791
],
[
-0.393901,
0.099682,
-0.089729
],
[
-0.071002,
-0.041669,
0.577141
],
[
0.009755,
0.245697,
-0.662473
],
[
-1.087355,
0.171547,
0.110832
],
[
0.564413,
-1.120135,
-0.722944
],
[
0.244393,
0.214281,
-0.170767
],
[
0.835622,
0.274294,
-0.413058
],
[
0.214685,
-0.272383,
0.009918
],
[
0.57754,
-0.037124,
0.372288
],
[
0.742852,
0.243924,
0.15317
],
[
0.048215,
-0.884046,
0.189045
],
[
-0.306977,
0.17801,
0.205946
],
[
-0.113128,
0.152073,
0.170138
],
[
-0.296906,
0.009904,
-0.033364
],
[
-0.123622,
0.028527,
-0.144196
],
[
-0.111907,
-0.01488,
0.287113
],
[
-0.21297,
0.169163,
-0.048336
],
[
-0.207913,
-0.01725,
0.015604
],
[
0.034301,
0.033074,
0.399475
],
[
0.116343,
0.189646,
-0.264454
],
[
0.033826,
0.157124,
0.096137
]
] |
[] | null | null | null | null | null | null | 3.972682
| 0.747232
| null |
CO_9949174407085023663749098
|
9949174407085023663749098611983559419985174577439871016689083242866199669006623371787466837213265450442286511239083140194896308491774731246013251509100945
|
8067507591421611266081324698348360802891791402997463329136579649093707022789199740278308853266821019919457891869585516037362769442569650824588109938901311
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.11338388,
0.00411004,
0.39820843
],
[
0.36966543,
0.96574072,
0.34204795
],
[
0.21099483,
0.97860926,
0.35097926
],
[
0.03691454,
0.99136955,
0.27514654
],
[
0.99564158,
0.32781903,
0.25442924
],
[
0.00241015,
0.67217216,
0.25782961
],
[
0.341168,
0.00950067,
0.24994102
],
[
0.33916272,
0.32652829,
0.26018441
],
[
0.33721827,
0.63509893,
0.25041036
],
[
0.67432672,
0.00627397,
0.25939277
],
[
0.65592642,
0.34348332,
0.25298531
],
[
0.67244555,
0.6792016,
0.25779889
],
[
0.17170652,
0.17056425,
0.16979404
],
[
0.1647698,
0.49384529,
0.17138257
],
[
0.16264637,
0.83605211,
0.17239278
],
[
0.50775755,
0.1717068,
0.16202164
],
[
0.50251168,
0.496468,
0.17025631
],
[
0.49423188,
0.8247764,
0.17503697
],
[
0.84272838,
0.16202222,
0.17314382
],
[
0.83099136,
0.50838093,
0.17142751
],
[
0.83563266,
0.839047,
0.17865102
],
[
0.01066361,
0.00151111,
0.08318114
],
[
0.98752327,
0.35207038,
0.08766567
],
[
0.9932723,
0.67137495,
0.08548481
],
[
0.32357071,
0.99309664,
0.08618411
],
[
0.32671819,
0.33808796,
0.08206116
],
[
0.32200726,
0.66691686,
0.08216113
],
[
0.65718159,
0.99367777,
0.08275063
],
[
0.66621333,
0.34819916,
0.08114967
],
[
0.66852159,
0.66920093,
0.08271931
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1600"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1003054065468988354884362
|
10030540654689883548843620467070745452868580737714579509783030378455989809577225969943626038888749362654741630640304782925286462748457347850843807925365765
| 2025-04-16T19:05:56
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.13476
|
[
[
-0.241583,
-2.564163,
1.265301
],
[
0.65613,
4.340869,
0.013469
],
[
-0.294966,
-1.852173,
0.602104
],
[
0.362335,
-0.336844,
0.332952
],
[
-0.103699,
0.739589,
-0.217333
],
[
-0.131044,
0.054026,
-0.418856
],
[
-0.271274,
0.137355,
-0.50354
],
[
-0.787108,
0.337489,
0.857301
],
[
-0.36931,
-0.380508,
0.267906
],
[
-0.422469,
-0.51797,
0.496047
],
[
-0.133392,
0.36742,
-0.32489
],
[
-0.09532,
0.69762,
-0.132293
],
[
-0.008105,
-1.081596,
0.026322
],
[
-0.549435,
-0.357638,
0.354037
],
[
-0.281096,
-0.113536,
0.983568
],
[
1.122628,
-0.462211,
0.407472
],
[
1.442379,
0.488641,
-0.312037
],
[
-0.350022,
0.027276,
-0.371491
],
[
0.173889,
-0.390084,
-0.546486
],
[
0.82269,
-0.400648,
0.677735
],
[
0.123183,
-0.650756,
0.015364
],
[
0.117808,
0.274458,
0.145597
],
[
-0.654665,
0.667571,
-0.36724
],
[
0.237449,
-0.080963,
-0.647699
],
[
-0.135551,
0.35037,
0.476945
],
[
-0.228638,
0.254678,
-0.503067
],
[
0.481584,
-0.321706,
-1.518001
],
[
0.153887,
0.085221,
0.006667
],
[
-0.739631,
0.188281,
-0.837799
],
[
0.155109,
0.539129,
-0.041566
],
[
-0.002018,
0.109951,
-0.199635
],
[
0.023635,
0.260641,
0.209885
],
[
-0.155117,
-0.304387,
-0.0454
],
[
0.226004,
0.213046,
-0.128068
],
[
-0.122878,
-0.028767,
0.018654
],
[
-0.064164,
-0.24868,
-0.220521
],
[
-0.007704,
0.107966,
-0.042385
],
[
0.110393,
-0.035484,
0.199797
],
[
-0.072786,
-0.145092,
-0.015115
]
] |
[] | null | null | null | null | null | null | 4.390197
| 0.850212
| null |
CO_1038277586586658225303868
|
10382775865866582253038688197849038694397119779999115997845524782859747271012776980390898555096597586705150084860249399972051130741963142401987517552246277
|
7093991836189664554738865453636078136655936696076251832976561060751118083537717454837838523205782129727943134178623326189876161040767128743013164877360648
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.02634928,
0.40099134,
0.3437381
],
[
0.97818318,
0.06692654,
0.34756555
],
[
0.99905435,
0.23597672,
0.32931803
],
[
0.00098706,
0.00858731,
0.25129976
],
[
0.99644837,
0.33510093,
0.24790406
],
[
0.00166259,
0.67988363,
0.25135506
],
[
0.34904414,
0.00024251,
0.25575787
],
[
0.35101918,
0.32400758,
0.24925931
],
[
0.33947604,
0.68264132,
0.24999784
],
[
0.67231779,
0.01426909,
0.24764045
],
[
0.66477088,
0.32683673,
0.2522084
],
[
0.6675648,
0.64488264,
0.25516984
],
[
0.16864001,
0.18761135,
0.16749505
],
[
0.16721968,
0.51608056,
0.16888366
],
[
0.17237661,
0.85485737,
0.1656041
],
[
0.48315221,
0.16478528,
0.16407213
],
[
0.47879562,
0.49449133,
0.17015613
],
[
0.51489791,
0.83157579,
0.17219281
],
[
0.83207714,
0.178872,
0.16867589
],
[
0.81454185,
0.51517403,
0.16577764
],
[
0.83544567,
0.84912052,
0.16928089
],
[
0.99690576,
0.0008118,
0.08088864
],
[
0.01053963,
0.33057146,
0.08367675
],
[
0.99227642,
0.67191613,
0.08617818
],
[
0.33557699,
0.9971866,
0.07799037
],
[
0.33822209,
0.3356592,
0.08197635
],
[
0.32604776,
0.67647696,
0.08949568
],
[
0.66385917,
0.99761039,
0.08220939
],
[
0.67666996,
0.32985448,
0.08563996
],
[
0.65580451,
0.65998162,
0.08144156
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_2430"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1003108668298999139151478
|
1003108668298999139151478702104933089103506259827013140257049695095954531339035728895628292325978008224704931877219777916291291061617948020961531504233279
| 2025-04-16T20:29:44
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -207.63918
|
[
[
0.46656,
-0.057703,
-0.016006
],
[
1.226994,
0.854348,
-0.346159
],
[
-1.72821,
-0.976779,
-0.954619
],
[
0.005086,
0.000353,
-0.283796
],
[
0.007348,
0.006337,
-0.325766
],
[
-0.012406,
-0.010245,
-0.330724
],
[
0.002705,
-0.003059,
-0.300157
],
[
-0.000407,
0.003188,
-0.305391
],
[
0.007399,
0.002759,
-0.297964
],
[
0.000375,
-0.013505,
-0.303884
],
[
-0.007732,
0.014785,
-0.300783
],
[
0.016476,
-0.026661,
-0.347451
],
[
-0.0886,
-0.099698,
0.687017
],
[
-0.22123,
0.201904,
-0.313013
],
[
-0.035716,
-0.122919,
-0.213624
],
[
0.15995,
0.36422,
0.839791
],
[
0.055155,
0.028642,
0.592505
],
[
0.061145,
-0.02593,
-0.228501
],
[
-0.095676,
-0.033798,
-0.181378
],
[
0.102825,
0.046152,
-0.19008
],
[
-0.025438,
-0.007538,
-0.137405
],
[
-0.044382,
0.064744,
-0.261209
],
[
0.016685,
-0.000988,
0.002059
],
[
-0.01901,
-0.126827,
-0.149218
],
[
0.066277,
-0.016234,
-0.079006
],
[
-0.03938,
-0.032654,
0.017877
],
[
0.059283,
-0.049285,
-0.036834
],
[
0.03751,
-0.036057,
0.032873
],
[
0.001774,
0.001372,
0.039214
],
[
0.034307,
0.048662,
0.007397
],
[
-0.008013,
-0.008894,
0.408672
],
[
0.007762,
0.002852,
0.406071
],
[
-0.009859,
0.003391,
0.409477
],
[
0.003559,
0.000862,
0.404826
],
[
-0.004345,
0.002654,
0.401701
],
[
0.00649,
-0.006827,
0.409538
],
[
0.000186,
-0.007342,
0.405203
],
[
-0.006256,
-0.004423,
0.438729
],
[
0.000806,
0.020141,
0.400017
]
] |
[] | null | null | null | null | null | null | 2.202749
| 0.392233
| null |
CO_1222516330908701107355345
|
12225163309087011073553453198756057697757342087439444907033570291106982428370490972401385411049112578616832341428686670225030882918230315441727379564622310
|
33080989990848192364169380203373180815748605218740241077612916029896503766986255706506467232777599857159285180957015229855875956913835025970112840063815
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.29868223,
0.25600973,
0.36907116
],
[
0.11546614,
0.00802362,
0.35676262
],
[
0.24904858,
0.1130407,
0.34612505
],
[
0,
0,
0.0868
],
[
0,
0.33333,
0.0868
],
[
0,
0.66667,
0.0868
],
[
0.33333,
0,
0.0868
],
[
0.33333,
0.33333,
0.0868
],
[
0.33333,
0.66667,
0.0868
],
[
0.66667,
0,
0.0868
],
[
0.66667,
0.33333,
0.0868
],
[
0.66667,
0.66667,
0.0868
],
[
0,
0,
0.25826821
],
[
0,
0.33333,
0.25826821
],
[
0,
0.66667,
0.25826821
],
[
0.33333,
0,
0.25826821
],
[
0.33333,
0.33333,
0.25826821
],
[
0.33333,
0.66667,
0.25826821
],
[
0.66667,
0,
0.25826821
],
[
0.66667,
0.33333,
0.25826821
],
[
0.66667,
0.66667,
0.25826821
],
[
0.16667,
0.16667,
0.17446929
],
[
0.16667,
0.5,
0.17446929
],
[
0.16667,
0.83333,
0.17446929
],
[
0.5,
0.16667,
0.17446929
],
[
0.5,
0.5,
0.17446929
],
[
0.5,
0.83333,
0.17446929
],
[
0.83333,
0.16667,
0.17446929
],
[
0.83333,
0.5,
0.17446929
],
[
0.83333,
0.83333,
0.17446929
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_8728"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1003292148671944178345113
|
10032921486719441783451136921968189056373802943364318344962932793615546577379765993167130277774256645870911212489103609003665516805579863390812985202944396
| 2025-04-16T16:29:35
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.55575
|
[
[
-0.996828,
1.280211,
0.007172
],
[
-2.696195,
2.578325,
-0.10218
],
[
3.707428,
-3.860089,
0.124792
],
[
-0.592085,
0.170837,
-0.995997
],
[
0.254663,
0.284264,
0.119272
],
[
-0.153547,
-0.225767,
-0.672585
],
[
0.297388,
0.104589,
-0.096864
],
[
-0.401408,
-0.105418,
-0.766938
],
[
-0.293776,
0.483512,
0.426101
],
[
0.084772,
0.165769,
-0.689945
],
[
0.398627,
-0.243831,
-0.132736
],
[
-0.117819,
-0.526837,
-0.338181
],
[
-0.102335,
0.102657,
0.278435
],
[
0.102388,
0.098309,
0.420558
],
[
-0.353534,
-0.441158,
0.968939
],
[
-0.149841,
-0.353311,
1.305769
],
[
-0.076977,
-0.174851,
-0.384725
],
[
0.660501,
0.6437,
-0.343339
],
[
-0.269008,
-0.36439,
-0.127038
],
[
-0.176168,
0.293805,
0.671723
],
[
0.385368,
0.802749,
0.707914
],
[
-0.970238,
0.093984,
0.280196
],
[
0.531385,
-1.439414,
-0.628978
],
[
-0.003593,
0.448006,
0.231286
],
[
0.563924,
0.324141,
-0.646314
],
[
0.125107,
-0.301424,
0.424269
],
[
0.456972,
0.062603,
0.3546
],
[
0.731545,
0.064907,
0.525621
],
[
0.052909,
-1.15725,
0.364953
],
[
0.188693,
0.826959,
0.289171
],
[
-0.088344,
0.134788,
0.031851
],
[
-0.26172,
-0.057521,
-0.382915
],
[
-0.04225,
0.078643,
-0.236073
],
[
-0.193771,
0.006058,
0.022663
],
[
-0.314034,
0.044095,
-0.535635
],
[
-0.282241,
-0.065557,
-0.185201
],
[
0.038589,
0.075826,
0.229869
],
[
0.020491,
0.074752,
-0.51558
],
[
-0.083471,
0.082985,
0.048404
]
] |
[] | null | null | null | null | null | null | 5.353586
| 0.895712
| null |
CO_1012330374163693582918124
|
1012330374163693582918124243396888139568623026493092096670980524796870511739844547318888303723745540374477285969073300114450285422633637197832203522299356
|
8969243917786883670744199481283737778906560137942598930036092088675696753754809503283769265369718993387327241724102369422896109784460830504707473378511575
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.99807476,
0.09428778,
0.42404612
],
[
0.2930267,
0.99008698,
0.43548481
],
[
0.14930963,
0.0660026,
0.43083404
],
[
0.01674619,
0.98965051,
0.26362535
],
[
0.99528461,
0.32315047,
0.25341359
],
[
0.00495873,
0.6707937,
0.25833226
],
[
0.32997594,
0.99374981,
0.25272221
],
[
0.34360003,
0.32212265,
0.26017381
],
[
0.33395076,
0.64906011,
0.25312369
],
[
0.66191959,
0.00508127,
0.25668795
],
[
0.65890162,
0.33984489,
0.25461796
],
[
0.67427315,
0.6859517,
0.25817972
],
[
0.16893687,
0.16686693,
0.16984483
],
[
0.16440147,
0.49668216,
0.17054784
],
[
0.16081588,
0.83559189,
0.16641148
],
[
0.50411626,
0.17365952,
0.16151353
],
[
0.5005127,
0.50016815,
0.17305744
],
[
0.48645636,
0.82032345,
0.17280335
],
[
0.83668261,
0.16485713,
0.17156072
],
[
0.83181741,
0.49861214,
0.17063053
],
[
0.82126187,
0.82200351,
0.1652298
],
[
0.00824224,
0.0029905,
0.08112959
],
[
0.99025728,
0.35228973,
0.08625933
],
[
0.99589257,
0.66483125,
0.0810891
],
[
0.32631306,
0.99448727,
0.08578692
],
[
0.32808689,
0.33812466,
0.08017834
],
[
0.32347391,
0.66406023,
0.08102316
],
[
0.65495297,
0.99678013,
0.07992197
],
[
0.6648329,
0.34755179,
0.08036397
],
[
0.65770771,
0.65793099,
0.08103327
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_2558"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000040576097140373259748
|
10000405760971403732597481266617020087003699729162347681892178407383084424871600269341972024779242602765728168094567761658991398417199538609540711439690306
| 2025-04-16T20:29:44
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.96512
|
[
[
-0.376413,
-0.751858,
1.583681
],
[
-0.012642,
-0.410997,
1.052984
],
[
-0.061902,
0.906793,
-1.748334
],
[
0.199054,
0.768064,
-0.109349
],
[
1.458186,
0.328959,
0.051771
],
[
-0.500141,
-0.711193,
-0.595828
],
[
0.113987,
0.862303,
-0.495044
],
[
0.761373,
-0.602362,
0.250423
],
[
0.415846,
-0.439503,
-0.442798
],
[
0.656751,
-1.088688,
-0.212946
],
[
-0.783693,
0.715151,
-0.460895
],
[
0.074786,
0.625194,
0.080702
],
[
-0.176881,
0.545401,
0.044622
],
[
-0.776841,
0.375786,
-0.453083
],
[
-0.758295,
-0.467855,
-0.110696
],
[
0.146678,
-0.911624,
0.796991
],
[
0.007798,
-0.294034,
0.937999
],
[
0.491705,
-0.20456,
0.406692
],
[
-0.122353,
-0.617082,
-0.534616
],
[
0.009569,
-0.154952,
0.490436
],
[
0.49492,
0.049925,
-0.618227
],
[
-1.129667,
0.297414,
0.356649
],
[
-0.606047,
0.312649,
0.741474
],
[
0.861663,
0.102161,
-0.268492
],
[
-0.010353,
0.685001,
-0.821838
],
[
-0.49338,
-1.072766,
-0.718438
],
[
0.450869,
1.547935,
-0.520482
],
[
0.214309,
-1.274853,
0.874249
],
[
0.197121,
0.1491,
0.195115
],
[
-0.138115,
-0.356723,
1.007299
],
[
0.374512,
-0.135787,
0.012307
],
[
-0.208935,
0.079411,
-0.196401
],
[
0.047805,
-0.243699,
0.102939
],
[
-0.451695,
0.241155,
-0.11905
],
[
-0.292106,
0.243394,
-0.135341
],
[
-0.525769,
0.306248,
-0.099174
],
[
0.266033,
0.137634,
-0.160608
],
[
0.05023,
0.118597,
-0.050633
],
[
0.099124,
0.3612,
-0.138283
]
] |
[] | null | null | null | null | null | null | 1.970476
| 0.901464
| null |
CO_1305525574602369270711742
|
13055255746023692707117427740972769792931385798604885984130577462875650083053224503881108859049997004938370718292379412415208829528562376059179284877198130
|
6683126624037314571780485619297722175794086393920830857249080659882874941783430812508976158526871360739673839809555086954518794939128808777015845595710530
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.61979718,
0.79731061,
0.34876523
],
[
0.92317595,
0.86011637,
0.33042614
],
[
0.7533566,
0.84640592,
0.31793682
],
[
0.98433283,
0.01182503,
0.2559259
],
[
0.94260978,
0.34667227,
0.25834604
],
[
0.01968993,
0.68263687,
0.26628956
],
[
0.31389293,
0.98910638,
0.26018215
],
[
0.29285573,
0.34831208,
0.25782177
],
[
0.32974414,
0.67553213,
0.25717121
],
[
0.63509996,
0.02275017,
0.25827518
],
[
0.64276562,
0.3252186,
0.2595051
],
[
0.6577357,
0.64555385,
0.25863734
],
[
0.15822716,
0.15967116,
0.17334469
],
[
0.15719907,
0.49867749,
0.17678095
],
[
0.16647664,
0.83741957,
0.1729062
],
[
0.48492141,
0.19500764,
0.16768573
],
[
0.49635217,
0.51853882,
0.16597528
],
[
0.48697245,
0.84583079,
0.16966181
],
[
0.82326497,
0.18548722,
0.17190553
],
[
0.82069031,
0.51299296,
0.16787949
],
[
0.80845766,
0.84235973,
0.1762493
],
[
0.0137274,
0.99402697,
0.08256197
],
[
0.00932905,
0.32837329,
0.0803399
],
[
0.9781639,
0.66881704,
0.08673123
],
[
0.33289923,
0.99177903,
0.08680518
],
[
0.33446682,
0.34698397,
0.08541375
],
[
0.3086454,
0.65000865,
0.08654977
],
[
0.66378712,
0.02662319,
0.08042335
],
[
0.66442257,
0.34359386,
0.08105663
],
[
0.65932432,
0.68400064,
0.07796656
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_7312"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000127298256805462068644
|
10001272982568054620686446138384282878037123893016897723499292561146163076206816243076770532209816196574121255066612539968828725729631309028184183290322868
| 2025-04-16T15:45:48
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.16657
|
[
[
-0.000271,
-1.110088,
-2.495079
],
[
0.187294,
-0.656821,
1.053631
],
[
-0.072234,
1.943044,
1.895876
],
[
-0.395304,
-0.861741,
0.749868
],
[
0.321109,
-0.251507,
1.017262
],
[
0.141179,
-0.510998,
-0.196136
],
[
0.20344,
0.179374,
0.362784
],
[
0.119106,
-0.253472,
0.145614
],
[
0.474392,
-0.873295,
-0.598795
],
[
-0.308066,
0.089481,
-0.196871
],
[
0.500451,
0.108031,
0.365404
],
[
-0.798314,
-0.740569,
-0.527474
],
[
-0.466287,
0.159459,
-0.739218
],
[
0.375435,
1.55047,
-0.664949
],
[
0.668257,
-0.387396,
-0.794349
],
[
0.659847,
-0.30454,
0.15574
],
[
-0.498589,
0.369205,
0.494292
],
[
1.129194,
-0.66942,
1.055426
],
[
0.144414,
-0.412093,
0.376986
],
[
-1.067458,
-0.060879,
-0.969663
],
[
-0.348052,
0.831676,
-0.564171
],
[
-0.583427,
0.69061,
-0.027103
],
[
0.049344,
-1.2337,
0.07788
],
[
0.573731,
0.723116,
0.842798
],
[
-0.230315,
0.555989,
-0.417779
],
[
-1.252088,
-0.433418,
-0.311015
],
[
0.713037,
0.600145,
-0.011587
],
[
0.711431,
1.155031,
-0.365307
],
[
0.361688,
0.277392,
-1.123906
],
[
-0.422669,
-0.897952,
-0.120462
],
[
-0.110166,
0.172931,
0.398509
],
[
0.102537,
-0.122465,
-0.244535
],
[
-0.041857,
0.00636,
-0.128927
],
[
0.135985,
0.061306,
0.447286
],
[
0.178758,
0.233004,
0.272186
],
[
-0.253656,
-0.09738,
0.175079
],
[
-0.082256,
0.057383,
0.750665
],
[
-0.526609,
-0.260536,
-0.086753
],
[
-0.319355,
0.368087,
-0.076424
]
] |
[] | null | null | null | null | null | null | 2.730882
| 0.966567
| null |
CO_6474546407487363679422707
|
647454640748736367942270759152284260041882995162502663420742834078705682784065372882853052626662207756912069683283145021303836579528597211696691120773700
|
2827395687211185281709794743132219709184012551951931674267813407805845733261925022041580225607456992875252928998973156553740603858852010631761221419284929
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.87388785,
0.01498698,
0.39098477
],
[
0.81230349,
0.77059352,
0.32667742
],
[
0.86674296,
0.93963089,
0.33562329
],
[
0.99545673,
0.03661551,
0.25824858
],
[
0.98264407,
0.34371706,
0.2517757
],
[
0.99760247,
0.69165247,
0.26715746
],
[
0.32819564,
0.01730347,
0.25544608
],
[
0.3322767,
0.35570257,
0.25758227
],
[
0.31569283,
0.70540711,
0.26308035
],
[
0.67015258,
0.02867684,
0.2554011
],
[
0.65145817,
0.34632866,
0.24843959
],
[
0.65083001,
0.70426715,
0.26127112
],
[
0.16895165,
0.17352013,
0.17395852
],
[
0.16273841,
0.49281585,
0.17936216
],
[
0.1388203,
0.84438585,
0.17893739
],
[
0.48333726,
0.18082621,
0.17073191
],
[
0.50445953,
0.52316988,
0.17147827
],
[
0.46129773,
0.84948668,
0.16780587
],
[
0.83228271,
0.17752607,
0.16597356
],
[
0.84652121,
0.52470194,
0.1796336
],
[
0.82553054,
0.83558976,
0.17576247
],
[
0.00330211,
0.99004127,
0.08436492
],
[
0.00402066,
0.35431799,
0.08490376
],
[
0.98461482,
0.66222008,
0.07926049
],
[
0.32416066,
0.99808673,
0.08351565
],
[
0.35147124,
0.34558324,
0.08464381
],
[
0.30551291,
0.65959353,
0.08629434
],
[
0.65004229,
0.99056886,
0.08754591
],
[
0.66621482,
0.34143562,
0.09138384
],
[
0.66547079,
0.68235166,
0.08576306
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_8058"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000139937158507814998475
|
10001399371585078149984754360457459496052819317726308832972107452132177177382000282541390754840352120676718773207158279802663688262632936280247482088261626
| 2025-04-16T16:09:11
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.97743
|
[
[
-0.401054,
-0.629474,
0.442801
],
[
4.030366,
0.660245,
-0.528323
],
[
-3.636362,
-0.036422,
0.07459
],
[
0.460682,
0.031789,
0.2369
],
[
-0.00354,
0.192912,
0.043191
],
[
-1.215411,
0.104343,
0.65607
],
[
0.088661,
0.46768,
-0.487913
],
[
-0.430132,
-0.753362,
-0.535713
],
[
0.898435,
0.853953,
0.485402
],
[
-0.722511,
0.156889,
0.355554
],
[
0.264065,
0.583025,
-0.453639
],
[
0.043839,
-1.157198,
-0.06657
],
[
1.303399,
-0.605875,
-0.093203
],
[
0.05162,
-0.935693,
-1.1712
],
[
0.439773,
0.419085,
0.443955
],
[
-0.456038,
0.437418,
-0.042954
],
[
1.08041,
-0.733034,
-0.650933
],
[
0.762119,
0.204381,
0.617332
],
[
-1.451795,
-0.014978,
0.746319
],
[
-0.747624,
0.193221,
0.541198
],
[
-0.384614,
-0.440483,
0.459441
],
[
0.404397,
-1.163525,
0.685254
],
[
-0.093973,
1.286085,
-1.055746
],
[
-0.354955,
-0.988227,
0.120335
],
[
-0.840538,
0.765892,
0.373203
],
[
-0.827374,
0.230578,
0.74523
],
[
-0.047213,
-0.647317,
0.008773
],
[
-0.589545,
0.435389,
0.4103
],
[
1.891766,
0.175585,
0.553415
],
[
-0.059087,
0.25787,
0.001552
],
[
0.296652,
0.293842,
-0.614159
],
[
-0.126035,
0.034905,
-0.064737
],
[
0.17418,
0.213644,
-0.473581
],
[
0.06723,
-0.129469,
-0.658703
],
[
-0.044044,
0.215706,
-0.39423
],
[
0.292455,
-0.267575,
-0.412991
],
[
-0.211287,
0.594737,
-0.272251
],
[
0.061281,
-0.152394,
0.344173
],
[
0.02836,
-0.152804,
-0.312095
]
] |
[] | null | null | null | null | null | null | 4.118118
| 1.061033
| null |
CO_1211667909083119638253241
|
12116679090831196382532418343885951812581544262697658802691988881512417365022475084371178811678159579283439639755335137952124920590927577269188494896704147
|
11266225038659789413170220814809527084639333321532846791667785025257220995977967443134503254430013929525706961757285618167251254300570784844988258452698680
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.52136804,
0.73537512,
0.45774444
],
[
0.22661366,
0.63610548,
0.48499652
],
[
0.38139896,
0.67779545,
0.47337296
],
[
0.00047989,
0.00548623,
0.24895619
],
[
0.994887,
0.3411118,
0.25449115
],
[
0.00434076,
0.68345234,
0.24631948
],
[
0.33545495,
0.98345797,
0.25683705
],
[
0.34946519,
0.35132752,
0.26358107
],
[
0.30873646,
0.66187699,
0.25614245
],
[
0.69183134,
0.00932889,
0.24574784
],
[
0.66661959,
0.32438396,
0.25399153
],
[
0.66454389,
0.70673721,
0.24985424
],
[
0.16588893,
0.18899302,
0.17493794
],
[
0.16443974,
0.5160489,
0.17400557
],
[
0.16336856,
0.84533918,
0.16353235
],
[
0.5034465,
0.15971058,
0.17179897
],
[
0.48200088,
0.51369607,
0.17689721
],
[
0.48504757,
0.83324334,
0.16551373
],
[
0.8544137,
0.17492825,
0.16329501
],
[
0.84051265,
0.50185284,
0.16592585
],
[
0.84154448,
0.84565057,
0.16138761
],
[
0.00320803,
0.01967328,
0.07699955
],
[
0.00948172,
0.33053884,
0.08544997
],
[
0.00610359,
0.68240835,
0.08017005
],
[
0.34754874,
0.9958164,
0.07931985
],
[
0.33646055,
0.33124132,
0.07976313
],
[
0.33282094,
0.67137762,
0.08119981
],
[
0.67563234,
0.99557568,
0.07940166
],
[
0.63865352,
0.33124971,
0.08229514
],
[
0.66580333,
0.65903705,
0.08329475
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_2722"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000389526246702754824127
|
10003895262467027548241278081642363040460250775196862070347273906146929507156666955102282016550560439426142714348311628565741534682765467627334958847037649
| 2025-04-16T20:04:30
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.25574
|
[
[
-1.551589,
0.136782,
1.611106
],
[
1.102576,
-1.102357,
-3.376566
],
[
0.41409,
0.953907,
1.848449
],
[
0.207733,
0.232732,
-0.580727
],
[
-0.514737,
-0.093266,
0.007155
],
[
-0.445214,
0.460663,
0.368663
],
[
0.244464,
0.926924,
-0.19086
],
[
0.563111,
0.127637,
-0.560425
],
[
0.334796,
-0.888451,
0.391431
],
[
0.190349,
-0.359321,
-0.050611
],
[
-0.236342,
-0.825547,
0.302323
],
[
0.1421,
0.934668,
-0.011107
],
[
0.731564,
0.235469,
0.300235
],
[
0.687772,
-0.518755,
-0.617392
],
[
-0.538815,
-0.715204,
0.360629
],
[
0.092737,
0.830724,
0.835578
],
[
-0.126748,
0.040474,
-0.492106
],
[
-0.687377,
0.321406,
-0.144889
],
[
-0.520686,
-1.151695,
-0.024842
],
[
0.21829,
-0.420716,
0.607312
],
[
-0.259788,
0.802646,
-0.289305
],
[
-1.567284,
-0.097518,
-0.446754
],
[
0.189212,
-1.968226,
0.717755
],
[
1.242099,
1.185865,
-0.016282
],
[
0.692672,
-0.014532,
0.326866
],
[
-0.06246,
-0.449399,
-0.058949
],
[
-0.113852,
-0.138372,
0.568502
],
[
0.345703,
0.476658,
-0.351355
],
[
-0.577894,
-0.203544,
0.208753
],
[
-0.168861,
0.259064,
-0.127785
],
[
-0.075411,
0.39548,
-0.082851
],
[
0.200154,
0.37499,
-0.426833
],
[
-0.305745,
-0.044013,
-0.1398
],
[
0.222652,
0.08946,
0.193084
],
[
-0.033876,
-0.09456,
-0.138264
],
[
0.182703,
0.079477,
-0.096301
],
[
0.149907,
-0.191078,
0.302012
],
[
-0.371579,
0.171351,
-0.710022
],
[
-0.002743,
0.280459,
-0.000259
]
] |
[] | null | null | null | null | null | null | 3.719148
| 0.917923
| null |
CO_3533033183567924018681781
|
3533033183567924018681781273766008414596869226713555262088313721684888651560998394372208555376923699802557175740740949047473752704321174899838313200478837
|
4968739689152525389568056324791032426041709594297108738594220541802197176463827305353230047977034146566793563921688752279871776750219534485399729157317191
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.08443009,
0.0315933,
0.39511762
],
[
0.93058264,
0.09975198,
0.49626613
],
[
0.99810251,
0.06002038,
0.44376522
],
[
0.99742101,
0.00056312,
0.26047656
],
[
0.00807,
0.34224777,
0.25533892
],
[
0.00890941,
0.66331731,
0.25549652
],
[
0.33341466,
0.98779925,
0.25514824
],
[
0.32190504,
0.32253069,
0.25851921
],
[
0.32550226,
0.68209633,
0.25155089
],
[
0.66524682,
0.02137371,
0.2518597
],
[
0.67226694,
0.34179735,
0.25041236
],
[
0.66342216,
0.64622628,
0.25846274
],
[
0.15999269,
0.17501785,
0.16987922
],
[
0.15355978,
0.51711712,
0.17236631
],
[
0.1824897,
0.85199502,
0.16732763
],
[
0.49447602,
0.14927645,
0.16404367
],
[
0.48891788,
0.49258998,
0.17514907
],
[
0.52341093,
0.82047884,
0.1737554
],
[
0.84687675,
0.19222782,
0.16946872
],
[
0.82278215,
0.51362056,
0.16818943
],
[
0.84735626,
0.8293904,
0.17688713
],
[
0.01973804,
0.00805186,
0.08522298
],
[
0.00047121,
0.36442419,
0.07995048
],
[
0.9791943,
0.66745131,
0.0828882
],
[
0.33088597,
0.00290196,
0.07876321
],
[
0.33366335,
0.34504894,
0.08416676
],
[
0.33213198,
0.6717297,
0.08050751
],
[
0.67242833,
0.98741154,
0.08617795
],
[
0.67347026,
0.33231373,
0.08185641
],
[
0.6603409,
0.66028034,
0.08276708
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1199"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000550904656148024846974
|
10005509046561480248469744603457560313332935746451262999653838536679833691830972699980340058071560473298115902887944128784260688609653214481756133404112205
| 2025-04-16T21:38:17
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.35572
|
[
[
1.296748,
-0.165338,
-0.080925
],
[
-1.492504,
-0.490809,
-0.670918
],
[
0.583243,
-0.161132,
1.986752
],
[
1.805089,
0.155609,
-0.543028
],
[
0.225306,
-0.037427,
0.09515
],
[
-0.519367,
1.385975,
1.760939
],
[
0.096988,
-0.113138,
-0.212
],
[
0.138753,
-0.069874,
-0.113891
],
[
0.172572,
0.246649,
-0.558889
],
[
-0.954365,
0.69818,
-0.067181
],
[
0.007555,
-0.168663,
-0.3095
],
[
-0.044436,
-0.834686,
-0.523141
],
[
-0.591739,
0.166333,
0.303985
],
[
1.960396,
-1.142272,
-0.742116
],
[
-0.042005,
0.694566,
0.857946
],
[
-0.888331,
0.44009,
-0.66115
],
[
-0.185439,
0.056759,
0.119686
],
[
-0.485332,
0.068693,
0.263125
],
[
0.752499,
0.465173,
0.861977
],
[
-1.087602,
-0.234919,
-0.517669
],
[
-0.038618,
-0.054605,
-1.08973
],
[
-0.139622,
0.280192,
-0.210326
],
[
-0.736055,
-0.841491,
-0.330358
],
[
0.956096,
0.257912,
-0.387178
],
[
-0.326589,
0.44833,
0.044965
],
[
0.517076,
0.039922,
-0.360597
],
[
0.887488,
0.038427,
0.89819
],
[
-0.142869,
-0.622857,
1.372518
],
[
-0.035641,
-0.126955,
0.376924
],
[
-0.418577,
0.21041,
-0.085126
],
[
-0.041215,
-0.10479,
0.303377
],
[
-0.389109,
-0.266631,
-0.31087
],
[
-0.340275,
0.045155,
-0.11906
],
[
-0.476798,
0.275386,
-0.279221
],
[
-0.280085,
-0.070131,
-0.127971
],
[
-0.206017,
-0.418957,
-0.363718
],
[
0.466452,
0.315604,
-0.124065
],
[
-0.117188,
-0.098786,
-0.173589
],
[
0.062792,
-0.224101,
-0.311618
]
] |
[] | null | null | null | null | null | null | 2.38719
| 0.878781
| null |
CO_1325828407848206512887214
|
13258284078482065128872146147353040893570072620729457794932310974445852644618953123059236818190543659238388013948507387298487076773602797342125773404734224
|
2962488657278117383398097981925465023106815464520342526550798516475239135032709049675902392886282210702006673693019061137363670188243352817046455960714466
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.71267796,
0.83832265,
0.33484991
],
[
0.01933664,
0.88658515,
0.35750554
],
[
0.88954893,
0.85773615,
0.31839614
],
[
0.95777207,
0.00165459,
0.2501863
],
[
0.98403385,
0.31776525,
0.24890611
],
[
0.98424617,
0.6505383,
0.24886448
],
[
0.30967154,
0.98899508,
0.25394246
],
[
0.31508602,
0.32508848,
0.25164506
],
[
0.31183453,
0.64901885,
0.25757506
],
[
0.65093932,
0.99461948,
0.26119377
],
[
0.65655145,
0.33466973,
0.25744502
],
[
0.63971418,
0.67003083,
0.26663642
],
[
0.17216842,
0.15330517,
0.16686676
],
[
0.13450773,
0.50596494,
0.17205226
],
[
0.16027243,
0.81785291,
0.16485948
],
[
0.507077,
0.14881033,
0.17693436
],
[
0.49262797,
0.49518234,
0.17271229
],
[
0.49374911,
0.8219314,
0.17047403
],
[
0.81457431,
0.15631602,
0.16115252
],
[
0.82148115,
0.49366726,
0.17333345
],
[
0.81089793,
0.82665517,
0.17443461
],
[
0.00071191,
0.99186358,
0.08366257
],
[
0.00690872,
0.34207725,
0.08448547
],
[
0.9701698,
0.66304857,
0.08579099
],
[
0.34166093,
0.98806049,
0.0829451
],
[
0.32672583,
0.32910253,
0.08613052
],
[
0.31262484,
0.65842761,
0.07859816
],
[
0.66674799,
0.00481487,
0.07406356
],
[
0.66102288,
0.33682243,
0.08089175
],
[
0.65734044,
0.66229594,
0.08388029
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_7977"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000566927397688270275676
|
10005669273976882702756760238764388217263853353109320475240777179321657768426886093323290125742359497556849319763835506134581261719393861976105003927136885
| 2025-04-16T21:40:11
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.43404
|
[
[
-0.319881,
-0.404658,
0.305207
],
[
1.235445,
2.135137,
-1.137761
],
[
-0.650996,
-1.288127,
-0.000428
],
[
-0.185793,
0.367904,
-0.349201
],
[
-0.2973,
-1.409618,
-0.135112
],
[
0.065186,
1.021409,
1.184815
],
[
-0.000867,
-0.27359,
-0.193517
],
[
-0.735951,
0.155516,
-0.488878
],
[
-0.96268,
-0.42101,
0.087593
],
[
-0.186571,
-0.287628,
-0.990874
],
[
0.223438,
-0.345963,
-0.653875
],
[
1.00304,
0.330459,
0.237256
],
[
0.669281,
0.098502,
0.054236
],
[
0.956494,
-0.475466,
-1.452637
],
[
0.094292,
0.363476,
-0.35114
],
[
0.33664,
0.71918,
0.497391
],
[
0.293544,
-0.724662,
0.001732
],
[
0.711111,
0.228591,
-0.156473
],
[
-0.87042,
0.461387,
0.173036
],
[
0.024971,
-0.996173,
-0.571587
],
[
-0.377812,
0.427123,
0.230541
],
[
0.09368,
-0.300654,
0.259982
],
[
-0.022214,
-0.886627,
0.349711
],
[
-0.350927,
0.232996,
0.360418
],
[
-0.627155,
1.280737,
0.093025
],
[
0.950966,
0.475374,
0.55447
],
[
0.150995,
-0.006579,
-0.140793
],
[
-0.955036,
0.539639,
-0.72961
],
[
-0.014249,
0.025843,
0.224933
],
[
-0.659383,
0.592743,
0.558243
],
[
-0.104556,
-0.244383,
-0.097025
],
[
0.071387,
-0.155886,
0.140404
],
[
0.17462,
-0.014051,
0.184381
],
[
-0.023653,
-0.334824,
0.574005
],
[
-0.10696,
-0.361732,
0.436604
],
[
0.414406,
-0.334963,
0.215488
],
[
-0.094774,
-0.111881,
0.548689
],
[
-0.026073,
-0.201312,
-0.093467
],
[
0.072302,
0.080359,
0.301899
]
] |
[] | null | null | null | null | null | null | 2.716548
| 0.840378
| null |
CO_1223913473006375829683879
|
12239134730063758296838796421915744384824675328806511440560734891327175338183089945545091553215590160466461307154093750481929239211517306211644272391512852
|
5570357584289392660290299889403668686922239365852844525679437238790189869282729031932324209940320981852914657365546799668513208335193484623167141478332861
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.21962877,
0.86089829,
0.35646338
],
[
0.08813987,
0.58068823,
0.38455082
],
[
0.16186857,
0.70054162,
0.3501985
],
[
0.00469241,
0.97969173,
0.26900669
],
[
0.01065319,
0.34721458,
0.269452
],
[
0.98500107,
0.65082374,
0.26144526
],
[
0.341414,
0.99545122,
0.2708447
],
[
0.3668016,
0.31844122,
0.26521273
],
[
0.32647655,
0.65544735,
0.26838271
],
[
0.67707731,
0.0045915,
0.2703307
],
[
0.67527519,
0.33165375,
0.26525192
],
[
0.63445769,
0.65108731,
0.26038934
],
[
0.16418111,
0.15853512,
0.18235343
],
[
0.14880439,
0.49700658,
0.1855916
],
[
0.164176,
0.82237327,
0.18067258
],
[
0.49580048,
0.13350721,
0.17467988
],
[
0.48177079,
0.49262061,
0.17391993
],
[
0.48605848,
0.81339831,
0.17842567
],
[
0.85566699,
0.15221693,
0.18096833
],
[
0.81911561,
0.50375583,
0.17959387
],
[
0.83987359,
0.8190552,
0.17855756
],
[
0.01210042,
0.01101992,
0.08483909
],
[
0.99056668,
0.35323004,
0.08592023
],
[
0.00718594,
0.67098282,
0.08373876
],
[
0.35043377,
0.96296204,
0.08661758
],
[
0.30873016,
0.30719517,
0.08559899
],
[
0.32812279,
0.64702764,
0.08727467
],
[
0.6939102,
0.97775128,
0.09382483
],
[
0.65956747,
0.31755821,
0.08693795
],
[
0.67765351,
0.64663641,
0.08316054
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_2785"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_1000612221129098079763810
|
10006122211290980797638104117647345813307633783817620686837726161169616507009951488201142543365924342326605781071759686417224303043571691907339692811667716
| 2025-04-16T17:47:42
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.82659
|
[
[
0.204951,
0.000041,
0.0175
],
[
0.746292,
-0.063756,
1.260089
],
[
-0.703007,
-0.156412,
0.196907
],
[
0.335501,
-0.023491,
-0.490693
],
[
-0.140132,
-0.156288,
-1.318662
],
[
-0.458804,
-0.146573,
-0.282463
],
[
-0.78895,
-0.316986,
-0.205638
],
[
-0.53932,
-0.265061,
-0.802382
],
[
1.231294,
0.782794,
-1.051881
],
[
0.722883,
-0.338052,
0.311883
],
[
0.370128,
-0.695047,
-0.263619
],
[
0.25473,
0.245371,
-0.284599
],
[
-0.637765,
-1.097919,
0.489927
],
[
-0.772532,
-1.052059,
0.496265
],
[
0.355775,
1.028221,
-0.099583
],
[
0.124973,
-0.26081,
-0.191568
],
[
-0.209507,
0.412909,
-0.602832
],
[
-0.932995,
0.556458,
-0.899292
],
[
0.831044,
1.129003,
0.593416
],
[
-0.142786,
-0.317229,
1.346287
],
[
0.031383,
-1.045853,
-0.238935
],
[
-0.40151,
-0.605058,
0.95411
],
[
0.415171,
-0.184718,
-0.325666
],
[
-0.272955,
-0.099825,
-0.089875
],
[
0.007802,
-0.217092,
-0.069036
],
[
-0.007599,
0.153088,
-0.169062
],
[
1.082571,
1.133647,
-0.65452
],
[
-0.305838,
0.305299,
-0.224209
],
[
-0.666502,
-0.051313,
0.193166
],
[
-0.67987,
0.278273,
-0.154766
],
[
0.331999,
0.344213,
0.040019
],
[
-0.017209,
0.093207,
0.243588
],
[
0.292158,
0.13222,
0.271777
],
[
0.080323,
-0.109187,
0.440492
],
[
0.07702,
0.169784,
0.339009
],
[
-0.072244,
-0.06566,
0.59544
],
[
0.002359,
0.151447,
0.189272
],
[
0.180357,
0.266926,
0.124068
],
[
0.068846,
0.102602,
0.297477
]
] |
[] | null | null | null | null | null | null | 1.798695
| 0.788467
| null |
CO_8484205846401114862185313
|
848420584640111486218531393701514491437476459135353581549866325117896894199703152417573158036172853499047816630629791699382485109475906980810410470729895
|
5734577918343996167309169969449804913957575354949209536112250072251024514796498660459766550949611421418504971323399339142773495837982082734901486132228828
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.07914289,
0.66144176,
0.38795044
],
[
0.15468657,
0.40818126,
0.33046894
],
[
0.15269472,
0.59044723,
0.34049371
],
[
0.98922805,
0.03221169,
0.26098942
],
[
0.98635886,
0.35421912,
0.26821354
],
[
0.98928485,
0.70261566,
0.26745895
],
[
0.34165845,
0.03002346,
0.25883714
],
[
0.37398802,
0.36902703,
0.27977017
],
[
0.30455635,
0.68978258,
0.27931125
],
[
0.65275973,
0.02985675,
0.25816743
],
[
0.67841544,
0.35550955,
0.25960267
],
[
0.65560053,
0.6666382,
0.26807691
],
[
0.18003333,
0.22155885,
0.17730042
],
[
0.18598673,
0.54144191,
0.17972264
],
[
0.15963023,
0.84704723,
0.17987136
],
[
0.4979432,
0.18425342,
0.17504129
],
[
0.50883806,
0.50150525,
0.18012241
],
[
0.51010922,
0.8230279,
0.18523375
],
[
0.82300076,
0.16920491,
0.16971216
],
[
0.84645515,
0.52329687,
0.16886768
],
[
0.83214947,
0.86132392,
0.17922546
],
[
0.0106882,
0.02191924,
0.08095725
],
[
0.00158675,
0.35180969,
0.08791033
],
[
0.00708146,
0.68758432,
0.08628939
],
[
0.33689191,
0.00189081,
0.08938398
],
[
0.34028838,
0.33352897,
0.0847995
],
[
0.32407843,
0.6532619,
0.08836613
],
[
0.66949936,
0.99411139,
0.08596924
],
[
0.6780014,
0.33734272,
0.08317585
],
[
0.67549697,
0.66746589,
0.08640311
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_4120"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4915762847930601586076619
|
4915762847930601586076619212188789795503992737124534233589321243552091218219909655508800457168509700850988165674048297037172021797790794323827855113311600
| 2025-04-16T17:11:55
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.7133
|
[
[
0.684094,
-0.701534,
-0.888934
],
[
-0.796648,
1.285338,
2.291476
],
[
0.102535,
-0.580462,
-1.381338
],
[
-0.013236,
0.101413,
-0.520134
],
[
0.241272,
-0.281122,
-0.607306
],
[
0.075105,
-0.180704,
-0.356828
],
[
0.335326,
-0.743144,
0.493243
],
[
0.236199,
0.029236,
-0.061424
],
[
0.137585,
0.665357,
-0.349437
],
[
0.081043,
0.076667,
-0.086271
],
[
0.331848,
0.643508,
0.52361
],
[
-0.003866,
-0.93295,
-0.301269
],
[
-0.813386,
-0.094731,
-0.4733
],
[
-0.288028,
0.221502,
0.614927
],
[
0.270936,
0.74863,
0.193113
],
[
-0.560172,
-0.325893,
-0.771917
],
[
0.071405,
0.110884,
0.355073
],
[
0.287553,
0.148963,
0.194895
],
[
0.058605,
0.807831,
0.620079
],
[
-0.513351,
0.353074,
-0.573118
],
[
-0.247984,
-0.485279,
-0.392252
],
[
1.133183,
-0.378379,
0.120489
],
[
0.098313,
0.631825,
-0.218611
],
[
-1.062669,
-1.468381,
0.452211
],
[
-0.614259,
-0.311794,
-0.388832
],
[
0.272646,
-0.02437,
-0.268489
],
[
0.231774,
0.132297,
0.344772
],
[
-1.246338,
-0.169889,
-0.111291
],
[
0.990055,
0.237637,
0.28001
],
[
0.215696,
-0.203074,
0.240915
],
[
0.070858,
-0.027304,
0.247048
],
[
-0.20288,
-0.080335,
0.244971
],
[
0.41202,
0.526468,
-0.19718
],
[
-0.106575,
-0.18918,
0.100346
],
[
-0.006402,
-0.003627,
0.072865
],
[
0.131324,
0.169821,
0.272197
],
[
-0.081728,
0.202433,
-0.040338
],
[
0.070018,
0.025569,
0.411803
],
[
0.020286,
0.011231,
-0.066195
]
] |
[] | null | null | null | null | null | null | 2.74547
| 0.735574
| null |
CO_7216270763520279213849914
|
7216270763520279213849914591823293875912689570971603848890963326097747981966160590981437858731027913237746684749082568783366438107874775532489946859974532
|
3370935857265855049680102931148142458435877296974491180776920825149583456093933121522860905628904186806552196476566874259976639751213265407451495147000135
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.99611107,
0.11498135,
0.51007552
],
[
0.11639797,
0.95604757,
0.41804834
],
[
0.05966873,
0.03504516,
0.46544333
],
[
0.00391979,
0.0028862,
0.26373884
],
[
0.99630206,
0.34116078,
0.26423029
],
[
0.00013233,
0.6721128,
0.26312766
],
[
0.33040883,
0.0053923,
0.25313907
],
[
0.32696646,
0.32895135,
0.25712885
],
[
0.32958004,
0.64151904,
0.25959023
],
[
0.66546956,
0.00344777,
0.25833233
],
[
0.66228467,
0.32722174,
0.25417152
],
[
0.66251043,
0.69106923,
0.26055725
],
[
0.17514862,
0.16548517,
0.17533536
],
[
0.16853842,
0.49436211,
0.16851489
],
[
0.16578595,
0.81827671,
0.17484532
],
[
0.51143551,
0.16920782,
0.17597224
],
[
0.50200907,
0.49995303,
0.17073663
],
[
0.4960034,
0.82714351,
0.17238845
],
[
0.83980596,
0.15798208,
0.17279678
],
[
0.84419725,
0.49875452,
0.1792178
],
[
0.8421236,
0.83906869,
0.17804787
],
[
0.99490216,
0.00971188,
0.08367964
],
[
0.9915666,
0.3283177,
0.08598025
],
[
0.01534719,
0.69250396,
0.08212403
],
[
0.34934968,
0.00443423,
0.08786516
],
[
0.3246852,
0.33036638,
0.08513189
],
[
0.33482867,
0.66465793,
0.08157584
],
[
0.68634207,
0.99951695,
0.08588753
],
[
0.64975317,
0.32959593,
0.08280568
],
[
0.67043361,
0.6689093,
0.08392047
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_1081"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4914259117948954412925346
|
4914259117948954412925346723865213428365745824971499779889944528101882252392143929812651179904269968699981583868405038787448042616037114710142460143664171
| 2025-04-16T21:44:51
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.72225
|
[
[
-0.00684,
-0.942557,
-1.094324
],
[
3.149479,
-1.202482,
-1.865978
],
[
-3.195709,
2.280882,
1.454229
],
[
0.129987,
-0.439908,
1.586045
],
[
0.059784,
0.208294,
-0.014971
],
[
-0.95678,
0.423199,
0.069008
],
[
0.014317,
-0.083176,
0.091114
],
[
0.084765,
-1.066404,
-0.230058
],
[
0.323565,
1.940419,
1.041997
],
[
0.117973,
-0.361537,
0.019343
],
[
-0.134499,
0.748328,
0.72379
],
[
0.316569,
-0.761321,
-0.491357
],
[
0.444539,
-0.372246,
-0.494311
],
[
-0.606609,
-0.308087,
-0.528493
],
[
0.721205,
-0.378404,
0.13579
],
[
-0.807689,
0.011189,
-0.78875
],
[
1.549846,
-0.328256,
-1.045152
],
[
0.516864,
-0.253601,
-0.025866
],
[
-1.149158,
0.000716,
0.083556
],
[
-0.232993,
0.151881,
-0.120936
],
[
-0.260182,
0.301451,
0.240782
],
[
0.371894,
-0.032821,
-0.805977
],
[
0.291054,
0.409048,
-0.603686
],
[
-0.238145,
-1.625642,
0.329923
],
[
-1.074165,
0.404462,
0.646355
],
[
-1.325594,
0.182427,
0.597904
],
[
-0.299384,
0.174278,
0.093646
],
[
-0.322412,
0.089118,
0.224089
],
[
1.841181,
0.572444,
-0.019657
],
[
-0.120088,
0.028844,
-0.350716
],
[
-0.133044,
0.001633,
0.286753
],
[
-0.177521,
0.057239,
0.379045
],
[
0.252049,
0.333949,
-0.043246
],
[
0.265884,
-0.157428,
-0.399375
],
[
0.239977,
0.058052,
0.043456
],
[
0.399151,
-0.294624,
-0.105409
],
[
0.041928,
0.16522,
0.337487
],
[
-0.041148,
-0.007779,
0.593749
],
[
-0.053495,
0.090218,
0.01025
]
] |
[] | null | null | null | null | null | null | 4.186856
| 0.997524
| null |
CO_4525625239150505964467211
|
4525625239150505964467211095234637049325561880435222652695721656515026232044646526596404188751370594652204629363369124713208840959590255097438011304175925
|
6915618147878779568510598485252159474441927391631990251834564887862872264895213620495846173741056713586986310138960784930955048574735947102585927237813904
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.22529052,
0.02392809,
0.37086664
],
[
0.91455443,
0.0122845,
0.37550126
],
[
0.0730763,
0.98648962,
0.34961083
],
[
0.00934288,
0.00220839,
0.25198255
],
[
0.00627727,
0.33682164,
0.25611762
],
[
0.01406505,
0.66153956,
0.25471833
],
[
0.33412734,
0.99631664,
0.26957735
],
[
0.33824136,
0.34730169,
0.26392436
],
[
0.3182128,
0.64384716,
0.25274639
],
[
0.68116102,
0.01504832,
0.26142772
],
[
0.68108889,
0.33195757,
0.25097753
],
[
0.64571821,
0.69675266,
0.26222717
],
[
0.18238016,
0.1803348,
0.17669076
],
[
0.16827941,
0.50611895,
0.16879562
],
[
0.1610006,
0.84737911,
0.17002034
],
[
0.513192,
0.15984504,
0.18188874
],
[
0.48169835,
0.50022573,
0.1778769
],
[
0.48426857,
0.84202142,
0.17668473
],
[
0.85662581,
0.17003123,
0.17172374
],
[
0.83543231,
0.50369777,
0.172989
],
[
0.83023564,
0.82802863,
0.17366377
],
[
0.00354485,
0.01225046,
0.08795164
],
[
0.99446359,
0.33641546,
0.08642008
],
[
0.00363974,
0.69686778,
0.08241267
],
[
0.35613113,
0.9952835,
0.08136778
],
[
0.34171476,
0.32848913,
0.08086994
],
[
0.3399824,
0.66452448,
0.08340058
],
[
0.6786672,
0.99535796,
0.08441124
],
[
0.64032149,
0.32067329,
0.08773199
],
[
0.66662368,
0.66103991,
0.08799736
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_6024"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4914134387107350944699921
|
491413438710735094469992111945111012525615045014077453535839397418124496421604718802644096859759288676907329059216853259639935949614554699521478519189937
| 2025-04-16T21:38:17
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.70116
|
[
[
-3.622043,
-0.211171,
-0.243789
],
[
0.810274,
0.228146,
0.69024
],
[
2.80877,
-0.014386,
-0.455728
],
[
0.037645,
-0.321565,
-0.242621
],
[
0.315206,
0.774164,
0.186941
],
[
-0.334636,
-0.319306,
-0.810016
],
[
0.245234,
-0.272155,
0.959028
],
[
0.125366,
0.062933,
-0.855573
],
[
0.423528,
0.38542,
0.142519
],
[
0.158926,
0.016875,
-0.135483
],
[
-0.054517,
0.48209,
0.957697
],
[
-0.095688,
-1.010384,
-0.039709
],
[
-0.163745,
0.261228,
-0.322705
],
[
0.822968,
-0.098296,
0.648408
],
[
-0.185571,
-0.529442,
0.384619
],
[
0.037599,
-0.113903,
-0.157323
],
[
0.180721,
0.260718,
0.628097
],
[
0.742508,
0.307995,
-0.582273
],
[
-0.549988,
-0.479172,
-0.81647
],
[
-1.417305,
0.439494,
0.405488
],
[
-0.403438,
0.108558,
-0.316965
],
[
-0.462333,
-0.602172,
0.384155
],
[
-0.573747,
0.379087,
-0.188058
],
[
0.207275,
-0.338167,
-0.524429
],
[
-0.054495,
-0.367978,
0.466316
],
[
0.613211,
0.913087,
-0.263184
],
[
-0.391215,
0.157979,
-0.065069
],
[
0.556177,
-0.392307,
0.169656
],
[
0.522419,
0.14117,
0.342416
],
[
-0.438276,
0.281418,
0.307035
],
[
-0.008247,
0.050625,
-0.650031
],
[
-0.012419,
0.078447,
0.129755
],
[
-0.005512,
-0.120825,
-0.118778
],
[
0.014422,
0.023989,
-0.241247
],
[
-0.035102,
-0.100494,
0.081448
],
[
0.185577,
-0.14244,
-0.016058
],
[
-0.10601,
0.022448,
-0.055344
],
[
0.136701,
-0.044996,
0.093565
],
[
-0.001125,
0.12161,
0.105398
]
] |
[] | null | null | null | null | null | null | 3.636375
| 0.77279
| null |
CO_1954582055847580233577651
|
1954582055847580233577651293073130132001833128007894696149233602190081805172794289021526691413525872209404246525185243172373617264573391318265380222561646
|
3300134087036805090284574619231106751638195410325951544666318909603214154046887271249390941911505705307481654323130057344509230663576643585097245699112518
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.19247979,
0.71404711,
0.54972871
],
[
0.88413622,
0.68057604,
0.52167113
],
[
0.03344635,
0.69959305,
0.53895842
],
[
0.99610324,
0.00926508,
0.25963358
],
[
0.99716575,
0.32740265,
0.25590436
],
[
0.01447031,
0.68583598,
0.26247692
],
[
0.32465092,
0.99628326,
0.24909493
],
[
0.33036793,
0.32456701,
0.26242755
],
[
0.32497656,
0.64465547,
0.2514574
],
[
0.65874482,
0.00691866,
0.25303266
],
[
0.66505338,
0.33637865,
0.24285613
],
[
0.67437794,
0.68800057,
0.25250961
],
[
0.1676145,
0.16729426,
0.17390209
],
[
0.16077003,
0.50204995,
0.16621271
],
[
0.1668844,
0.84252531,
0.16694227
],
[
0.49408352,
0.16380026,
0.17051171
],
[
0.49365285,
0.49209345,
0.16486122
],
[
0.48717149,
0.82199888,
0.17313055
],
[
0.84544139,
0.17146176,
0.17339215
],
[
0.85764877,
0.50031348,
0.16937314
],
[
0.8446215,
0.83856799,
0.17307731
],
[
0.00564814,
0.01177445,
0.08079143
],
[
0.00484671,
0.32998794,
0.08260022
],
[
0.99999099,
0.67816306,
0.08429452
],
[
0.33476847,
0.99981764,
0.07989514
],
[
0.32250977,
0.31672123,
0.08381903
],
[
0.33993624,
0.66301736,
0.08188296
],
[
0.66013372,
0.00289417,
0.08395536
],
[
0.66028215,
0.32924168,
0.08165224
],
[
0.67680319,
0.66273867,
0.08291414
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_3154"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4920455129242228235307272
|
4920455129242228235307272859507376223428717552097505683529329914547169608981331312317950989555716421494806032981885604239483366075700577391311637934599949
| 2025-04-16T19:05:49
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.11541
|
[
[
-0.027083,
1.485785,
-0.390599
],
[
-0.08726,
-4.544451,
0.432037
],
[
0.171196,
2.84564,
-0.003797
],
[
0.49814,
0.143577,
-0.092616
],
[
0.122439,
-0.579676,
0.276673
],
[
0.135973,
0.736222,
-0.556341
],
[
-0.087228,
0.11569,
-0.434325
],
[
-0.821724,
0.238977,
0.580678
],
[
-0.37977,
0.230511,
-0.722209
],
[
0.414188,
-0.079665,
1.015178
],
[
-0.165201,
-0.301441,
0.602198
],
[
0.309058,
-0.267778,
-0.604683
],
[
0.075489,
-0.347548,
0.010783
],
[
0.299353,
-0.561347,
1.236996
],
[
-0.681116,
0.246654,
0.377515
],
[
-0.159227,
0.59056,
-1.313253
],
[
-0.066642,
-0.312556,
-0.051348
],
[
1.390873,
-0.010735,
0.378366
],
[
-0.81084,
0.045418,
-0.576715
],
[
0.854298,
0.645036,
-0.362906
],
[
-0.146573,
-0.312396,
0.856586
],
[
-0.798234,
-0.748961,
-0.013797
],
[
0.65314,
0.739729,
0.969156
],
[
-1.799954,
0.265237,
-1.378381
],
[
-0.213348,
-0.439495,
-0.109222
],
[
-0.303499,
0.093137,
0.500757
],
[
0.821453,
0.334828,
-0.158
],
[
0.225771,
-0.122669,
0.018734
],
[
-0.737062,
0.115666,
0.243919
],
[
0.350148,
-0.923715,
-0.427397
],
[
0.31779,
0.002834,
-0.46719
],
[
-0.020572,
0.043092,
-0.179003
],
[
-0.005379,
0.05617,
0.055588
],
[
0.228142,
0.088493,
-0.230719
],
[
0.272773,
0.180087,
0.103109
],
[
0.028487,
0.105671,
0.030163
],
[
-0.084546,
-0.334981,
-0.292983
],
[
-0.049098,
0.539648,
0.201649
],
[
0.260537,
-0.00942,
0.497468
]
] |
[] | null | null | null | null | null | null | 4.565775
| 0.944745
| null |
CO_8064659053799787392447899
|
806465905379978739244789911596639057339667085010603268354651537797650140682743861289871157153561871458439140524306290559272833603790853812971989990624460
|
11194920649737318234683553173375624387238375619320811998138558072841430707319224341009271608715175488825029420403590527299363301748013466807269058512561344
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.01117722,
0.68803606,
0.36996632
],
[
0.99785436,
0.39241953,
0.36591559
],
[
0.99646411,
0.53938658,
0.34416302
],
[
0.98808568,
0.98696427,
0.2558196
],
[
0.01977871,
0.34155882,
0.25983681
],
[
0.97275266,
0.65386397,
0.26248037
],
[
0.33734934,
0.98839268,
0.26110789
],
[
0.36379332,
0.32957644,
0.25201733
],
[
0.3308167,
0.64894044,
0.26191823
],
[
0.66852125,
0.99319164,
0.24215035
],
[
0.68030834,
0.34284335,
0.24830027
],
[
0.64302448,
0.68256834,
0.25770783
],
[
0.18029507,
0.17146829,
0.17511957
],
[
0.16381911,
0.49860443,
0.16617721
],
[
0.169712,
0.8288963,
0.17397913
],
[
0.50612445,
0.16001312,
0.1752525
],
[
0.49941802,
0.50891291,
0.16923726
],
[
0.47040845,
0.83211388,
0.16920882
],
[
0.86517156,
0.17332444,
0.17479538
],
[
0.82503588,
0.50343317,
0.17036786
],
[
0.84182042,
0.84131668,
0.1622856
],
[
0.02187283,
0.01151538,
0.08417986
],
[
0.99535593,
0.3262747,
0.0773233
],
[
0.02193166,
0.66557326,
0.0890001
],
[
0.34094288,
0.00923976,
0.08323582
],
[
0.34214077,
0.33175538,
0.08095726
],
[
0.32660689,
0.66164605,
0.08207563
],
[
0.66730865,
0.01030096,
0.08372196
],
[
0.67814426,
0.33501547,
0.08322969
],
[
0.65819056,
0.68697238,
0.08573669
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_3671"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4926162946349069775238104
|
4926162946349069775238104139629764141311980521950739753657856692933936529734737355218862937986163152765163413006240002228178384856333274792983918824239258
| 2025-04-16T20:04:47
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.31874
|
[
[
0.336763,
-0.290214,
0.019712
],
[
4.9327,
-2.644952,
3.996969
],
[
-5.250981,
2.934091,
-3.944292
],
[
-0.626255,
-0.246315,
0.703191
],
[
0.308204,
0.306043,
0.411613
],
[
0.058141,
-0.19214,
-0.301074
],
[
-0.436577,
0.310259,
-0.224827
],
[
-0.42966,
-0.089244,
0.325283
],
[
-0.521991,
0.191529,
-0.13566
],
[
-0.046668,
0.058814,
-0.405956
],
[
-0.068262,
-0.078028,
-0.802475
],
[
0.364682,
0.459063,
0.614581
],
[
0.684378,
0.338514,
0.010566
],
[
0.194223,
0.429685,
-0.278612
],
[
0.490248,
-0.439272,
-0.896062
],
[
0.134029,
-0.221791,
0.211727
],
[
-0.632022,
-0.776867,
-0.232513
],
[
0.197413,
-0.313944,
-0.522737
],
[
0.032588,
-0.404396,
-0.872406
],
[
0.277958,
-0.486861,
0.429389
],
[
0.620538,
0.50856,
0.858352
],
[
-1.060179,
0.353273,
0.012787
],
[
0.496728,
-0.157041,
-0.345185
],
[
0.701914,
1.323426,
-0.603169
],
[
0.706006,
0.29345,
0.07505
],
[
-0.050847,
0.625911,
0.410799
],
[
-0.282236,
-0.194539,
-0.482724
],
[
0.945081,
-0.218321,
0.210383
],
[
-0.985799,
-0.355588,
-0.647315
],
[
-1.128153,
0.218852,
-0.713983
],
[
-0.18661,
-0.139317,
0.237743
],
[
0.096609,
-0.0702,
0.512271
],
[
-0.028788,
-0.50735,
0.207583
],
[
0.02387,
0.094775,
0.09969
],
[
0.111578,
0.034455,
0.579235
],
[
-0.022767,
-0.261075,
0.365108
],
[
-0.000436,
-0.165997,
0.475918
],
[
0.080071,
-0.165064,
0.196991
],
[
0.030442,
-0.066439,
0.454547
]
] |
[] | null | null | null | null | null | null | 7.192992
| 1.034788
| null |
CO_3867615996895125685385360
|
3867615996895125685385360292141691022517194436536021557631424130805122975241496998498710680668512524813165433820410053347486557372535704777787626360319602
|
3607073034103214758084725807358906314795345801310042566555083583534267351084932571485668392293039877195566306075397945810308723940055587211009669368097812
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.90678108,
0.35931225,
0.40548612
],
[
0.12541142,
0.24285343,
0.47204578
],
[
0.02130902,
0.29594785,
0.4381196
],
[
0.00907196,
0.00125554,
0.25560371
],
[
0.99994972,
0.32591612,
0.25722639
],
[
0.99268804,
0.6694893,
0.26211834
],
[
0.3476622,
0.99287632,
0.26270974
],
[
0.34737166,
0.32650841,
0.2553331
],
[
0.34644172,
0.65264412,
0.26036744
],
[
0.67350975,
0.99527235,
0.26367875
],
[
0.66800942,
0.33904996,
0.26883839
],
[
0.66396377,
0.66448644,
0.25532695
],
[
0.15910179,
0.1528418,
0.17374834
],
[
0.17012498,
0.48461948,
0.17779699
],
[
0.16109313,
0.82477418,
0.18237848
],
[
0.49835301,
0.17184824,
0.17275686
],
[
0.51367366,
0.5098051,
0.17413442
],
[
0.4941398,
0.84418853,
0.17774131
],
[
0.82296164,
0.17109925,
0.18249205
],
[
0.83499422,
0.50268462,
0.17677083
],
[
0.82224478,
0.83216522,
0.16941047
],
[
0.00986867,
0.98037107,
0.08542039
],
[
0.99640237,
0.31904453,
0.08859723
],
[
0.99877926,
0.63506796,
0.09024727
],
[
0.3201423,
0.98968334,
0.08530172
],
[
0.33585638,
0.32104107,
0.0828935
],
[
0.3402565,
0.66527424,
0.08987358
],
[
0.64681793,
0.0064398,
0.0838711
],
[
0.68372631,
0.33975044,
0.08960876
],
[
0.68341951,
0.66571561,
0.08730432
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_test_32"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4926846729633623685406905
|
4926846729633623685406905704840275313679243753458231103525849474312271128519143769987225515752960648063323303609869680428356427491953338450252685953905803
| 2025-04-16T18:07:46
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.44911
|
[
[
-0.144965,
0.932805,
-2.266268
],
[
0.00875,
0.281866,
-1.971918
],
[
0.512584,
-1.241418,
2.792117
],
[
-0.566342,
0.763223,
-0.208998
],
[
0.444118,
-0.28485,
1.056931
],
[
-0.090607,
-0.223905,
-0.645207
],
[
-0.200617,
-0.113264,
-0.427594
],
[
-0.996143,
-0.209804,
0.220661
],
[
-0.248337,
0.618389,
0.371921
],
[
0.416274,
0.20668,
-0.770656
],
[
0.621786,
-0.249869,
-0.055268
],
[
-0.141319,
-0.599516,
-0.081057
],
[
-0.205713,
-0.141936,
0.373392
],
[
0.163675,
0.500822,
0.00941
],
[
-0.133904,
-0.410287,
0.655454
],
[
-0.073477,
-0.047669,
1.027066
],
[
-0.146353,
-0.250701,
-0.340001
],
[
0.164511,
0.591071,
-0.336231
],
[
-0.350199,
-0.207308,
-0.005015
],
[
-0.157533,
-0.14972,
0.585326
],
[
0.377578,
0.768538,
-0.144807
],
[
-0.904602,
0.171166,
0.324966
],
[
0.5039,
-1.135812,
-0.655228
],
[
0.286408,
0.1304,
-0.199164
],
[
0.615277,
0.235041,
-0.71916
],
[
0.085587,
-0.206104,
0.273735
],
[
0.545842,
-0.054428,
0.065373
],
[
0.538491,
0.39177,
0.046142
],
[
0.035096,
-0.701643,
-0.080191
],
[
-0.213145,
0.201328,
-0.572641
],
[
-0.05769,
0.142997,
0.209697
],
[
-0.253322,
0.077688,
0.068445
],
[
-0.02078,
-0.025523,
0.005511
],
[
-0.007465,
-0.070954,
0.381076
],
[
-0.044955,
0.176812,
0.12192
],
[
-0.162432,
-0.106738,
0.224418
],
[
-0.031008,
0.088253,
0.44593
],
[
-0.077862,
0.149479,
0.03275
],
[
-0.076623,
0.031704,
0.202311
]
] |
[] | null | null | null | null | null | null | 3.098351
| 0.761043
| null |
CO_1167611600400057292924757
|
11676116004000572929247579851205696574101820805719371598382362613885597010722987740139481058802564553101990247956330840313980494667523274461509337418562878
|
11440510868579321116302786936412202053312854018933808515916947913053995893030311406972390412800627359907254021949510990636043510016555732611381625119238853
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.2594179,
0.27409863,
0.38176301
],
[
0.98275869,
0.20288037,
0.35205752
],
[
0.1375441,
0.27334329,
0.33866466
],
[
0.02057144,
0.97767597,
0.26490681
],
[
0.99741655,
0.33837809,
0.2558492
],
[
0.00633172,
0.66744681,
0.26187611
],
[
0.34204192,
0.99658368,
0.2572602
],
[
0.34534824,
0.32498504,
0.26271908
],
[
0.33607147,
0.65095743,
0.25454414
],
[
0.6544678,
0.00569095,
0.26200555
],
[
0.65562695,
0.34063082,
0.25393688
],
[
0.67095137,
0.68290799,
0.26092019
],
[
0.17268592,
0.16942302,
0.17024781
],
[
0.16340358,
0.4922783,
0.1736775
],
[
0.16289886,
0.83913692,
0.17140577
],
[
0.50402027,
0.167177,
0.16491235
],
[
0.49950699,
0.50094688,
0.17349775
],
[
0.49569661,
0.82285032,
0.17554259
],
[
0.84010375,
0.16457131,
0.17308741
],
[
0.83210874,
0.50773938,
0.17266487
],
[
0.8275459,
0.82904288,
0.17662435
],
[
0.0092661,
0.00254264,
0.082271
],
[
0.98982289,
0.35315846,
0.08786875
],
[
0.99147647,
0.67254777,
0.08580014
],
[
0.32707299,
0.99314614,
0.08752187
],
[
0.32999456,
0.33724929,
0.08162906
],
[
0.32126016,
0.66568765,
0.08443638
],
[
0.6599166,
0.99078912,
0.08389371
],
[
0.66552482,
0.34455556,
0.08422175
],
[
0.6642736,
0.66607116,
0.08717356
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_6019"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4918447659575374478770945
|
4918447659575374478770945450485199016390596350139794674225818699047926383835400026080492889025340741503752702473913573311374922984916720992005449372679564
| 2025-04-16T19:57:50
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -206.06167
|
[
[
0.638129,
0.029121,
-4.222549
],
[
0.932064,
-0.502779,
0.371689
],
[
-0.095581,
-0.718043,
3.407087
],
[
-0.2126,
1.320327,
-0.049771
],
[
-0.583425,
0.728975,
-0.547026
],
[
-0.539611,
-1.382415,
0.1162
],
[
-0.442739,
0.192787,
1.092854
],
[
-0.62585,
0.06831,
-0.450777
],
[
0.270218,
0.489099,
0.369482
],
[
0.194668,
0.813943,
-0.466624
],
[
-0.090647,
-0.303441,
-0.011286
],
[
-0.30788,
-0.772487,
-0.211339
],
[
0.047783,
-0.799703,
0.738615
],
[
-0.639226,
-0.020505,
-0.195986
],
[
0.945285,
1.003964,
0.182201
],
[
-0.755936,
-0.314319,
0.663098
],
[
-0.161733,
-0.015914,
-0.144159
],
[
0.916105,
-0.052055,
-0.605346
],
[
-0.352261,
0.551705,
0.359093
],
[
0.009924,
0.92076,
-0.875282
],
[
0.075931,
-0.452984,
-0.413322
],
[
-0.944608,
0.117178,
-0.716955
],
[
0.667744,
-1.23792,
0.497854
],
[
-0.159021,
0.125632,
0.021828
],
[
1.106051,
0.5279,
0.20405
],
[
0.794438,
-0.573452,
-0.759575
],
[
0.389736,
0.269604,
0.161345
],
[
0.608895,
0.616436,
0.040957
],
[
0.243149,
-1.162972,
1.526879
],
[
-0.323958,
-0.56039,
0.786174
],
[
-0.165224,
0.111091,
0.302383
],
[
-0.083358,
-0.003769,
-0.175412
],
[
-0.223103,
-0.049433,
-0.15838
],
[
-0.343982,
-0.055239,
0.281081
],
[
-0.653744,
0.361013,
-0.474683
],
[
-0.352754,
0.055616,
-0.153913
],
[
-0.009419,
-0.193284,
0.366632
],
[
0.063369,
0.45511,
-0.858732
],
[
0.182983,
0.401405,
-0.031733
]
] |
[] | null | null | null | null | null | null | 4.270594
| 1.020231
| null |
CO_4524356699914581969524910
|
452435669991458196952491007095122191244513608229223189719059289157692599927940182418347296605407788615412731386208779527993418671913625058679537077564712
|
3927086874350664733793666147697771387320588435220290285684324379439824532643425593189462308001761059165801628278874442983369825519943273080833224168091163
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.25304941,
0.99847809,
0.40483049
],
[
0.11420352,
0.2308681,
0.31525823
],
[
0.2742024,
0.00168836,
0.3454012
],
[
0.03133951,
0.99148629,
0.2672908
],
[
0.98664629,
0.33006878,
0.25635879
],
[
0.00543603,
0.69201944,
0.25815695
],
[
0.35282206,
0.97059135,
0.26012401
],
[
0.3338449,
0.30359568,
0.26861404
],
[
0.33093443,
0.63989963,
0.25570491
],
[
0.66965483,
0.99305071,
0.25895292
],
[
0.65891706,
0.33569058,
0.25640038
],
[
0.66994035,
0.68335219,
0.25802419
],
[
0.16823099,
0.17625176,
0.16621624
],
[
0.17266204,
0.49405473,
0.17550568
],
[
0.14790867,
0.81436311,
0.17035689
],
[
0.51414205,
0.17294098,
0.16627738
],
[
0.50585841,
0.49924672,
0.17328122
],
[
0.4783859,
0.82873871,
0.17273363
],
[
0.83909977,
0.15889742,
0.16877896
],
[
0.83097281,
0.49162501,
0.17855299
],
[
0.82542263,
0.84256973,
0.17483953
],
[
0.00621843,
0.99916295,
0.08704113
],
[
0.98365608,
0.35427254,
0.0823539
],
[
0.9965018,
0.66674268,
0.08355992
],
[
0.31618144,
0.98895942,
0.08366397
],
[
0.3191844,
0.34293899,
0.08673063
],
[
0.32717355,
0.66068099,
0.08313099
],
[
0.65233177,
0.99146285,
0.08366885
],
[
0.65901674,
0.35292775,
0.07578804
],
[
0.67092609,
0.6765554,
0.07963253
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_7116"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4923702816908237567412108
|
4923702816908237567412108896041809949890918414207309637889040057179189425201083643566669528946265165977772225025183257701966652190419440916732174436356752
| 2025-04-16T16:04:40
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.91179
|
[
[
-0.444061,
-0.028141,
0.078003
],
[
0.476838,
0.154182,
-0.000162
],
[
-0.433213,
-1.353343,
0.858496
],
[
0.111244,
0.64056,
0.212454
],
[
-0.808144,
-0.001318,
0.373103
],
[
-0.593647,
-0.81141,
-0.19472
],
[
-1.132021,
0.842565,
1.414443
],
[
0.645403,
0.847172,
-0.862687
],
[
1.24909,
0.00503,
0.293451
],
[
0.526239,
0.454437,
-0.223533
],
[
0.579159,
0.458415,
0.36249
],
[
-0.082859,
-0.543219,
0.505165
],
[
0.808625,
-0.101712,
-0.807543
],
[
0.23717,
0.158226,
-0.065134
],
[
-0.875506,
0.148118,
0.813805
],
[
-0.555414,
-0.024597,
-0.870117
],
[
-2.071765,
0.055481,
1.47645
],
[
0.948413,
-0.203253,
-0.669327
],
[
-0.467264,
0.51844,
1.010756
],
[
-0.086195,
-0.28188,
-0.081242
],
[
0.314731,
1.023047,
-0.82395
],
[
0.326792,
-0.339031,
0.204145
],
[
-1.035599,
-0.001337,
-0.272457
],
[
0.141564,
0.179815,
-0.736928
],
[
-0.721975,
-0.306244,
0.38559
],
[
-0.092247,
-0.86122,
1.706751
],
[
0.698879,
-0.300589,
-0.208639
],
[
0.843583,
-0.442014,
0.768689
],
[
0.678306,
-1.859257,
-0.643233
],
[
1.53658,
1.055703,
-0.351125
],
[
-0.057329,
-0.136836,
-0.444791
],
[
-0.513872,
0.333443,
-0.54406
],
[
-0.254759,
0.021686,
-0.159093
],
[
0.247282,
0.337371,
-0.700786
],
[
0.136881,
0.337201,
-1.117064
],
[
-0.360561,
-0.021143,
-0.49858
],
[
0.033246,
0.285588,
-0.064233
],
[
0.197316,
0.07889,
-0.13167
],
[
-0.122184,
-0.30699,
-0.008857
]
] |
[] | null | null | null | null | null | null | 2.54464
| 0.991096
| null |
CO_6233531738230109078995989
|
6233531738230109078995989381191231867393581705181499231485357597927975906969903278843186138449721767887717655512989887274456561097493121010613690813851861
|
10689455709444473971940983427429590210598860564001503877129355302648367095540482217189908934101588666796591569874059934717954886115089654429193289743806118
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.36901325,
0.10447576,
0.34588683
],
[
0.07387248,
0.1677951,
0.32409699
],
[
0.24952414,
0.18952124,
0.31536071
],
[
0.98885473,
0.98844256,
0.25306648
],
[
0.02312962,
0.34761431,
0.25480795
],
[
0.00937092,
0.68474698,
0.25322641
],
[
0.35523068,
0.96850931,
0.24736699
],
[
0.34111006,
0.32707719,
0.25181619
],
[
0.30845319,
0.65018203,
0.24768144
],
[
0.66364891,
0.97596156,
0.25252089
],
[
0.67131196,
0.30836631,
0.2484689
],
[
0.65532662,
0.65962021,
0.25069862
],
[
0.15894007,
0.16069776,
0.172791
],
[
0.17146899,
0.49228705,
0.16552334
],
[
0.16943047,
0.83509616,
0.16161036
],
[
0.51371565,
0.15827314,
0.1703101
],
[
0.53190629,
0.49026907,
0.1645712
],
[
0.48465654,
0.82185311,
0.1666593
],
[
0.83977449,
0.1479444,
0.16095592
],
[
0.84794634,
0.49033488,
0.17374143
],
[
0.81989548,
0.80929466,
0.17212597
],
[
0.99581788,
0.99762606,
0.07913045
],
[
0.01950617,
0.32802966,
0.08344179
],
[
0.98567041,
0.65951847,
0.08635067
],
[
0.34009007,
0.01203753,
0.08066725
],
[
0.34108166,
0.34557426,
0.07388989
],
[
0.31630315,
0.67072464,
0.0809917
],
[
0.65567292,
0.00354943,
0.07731328
],
[
0.6734514,
0.35283665,
0.08266887
],
[
0.64045766,
0.66197842,
0.08113121
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_6853"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4922222408722789686141004
|
4922222408722789686141004546505217846514370468748425247833063215682991942250246704906197929381006367535976135159356679942822811451584339213168896949633880
| 2025-04-16T20:04:52
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.54345
|
[
[
-0.834994,
1.173604,
0.955419
],
[
3.993271,
-1.197572,
-3.21494
],
[
-3.241505,
-0.240838,
2.168494
],
[
0.773851,
-0.561497,
0.482208
],
[
0.302738,
0.379577,
-0.540001
],
[
-0.298147,
-0.672968,
-0.341584
],
[
-0.715723,
-0.385063,
-0.057945
],
[
-0.912366,
0.571466,
0.095032
],
[
0.333406,
1.210777,
1.190255
],
[
-0.304496,
0.217662,
1.086107
],
[
-0.160778,
-0.274043,
0.378404
],
[
-0.464928,
-0.106315,
-0.579353
],
[
0.399172,
0.74346,
-0.28191
],
[
-1.175785,
-1.033739,
0.549062
],
[
0.402741,
0.030923,
1.149318
],
[
-0.634783,
-0.107387,
0.233891
],
[
0.330488,
0.006651,
-0.549417
],
[
-1.216455,
-0.932169,
0.512889
],
[
0.657534,
1.156983,
0.042819
],
[
1.027007,
-0.07334,
-0.551621
],
[
2.142881,
-0.114359,
0.702167
],
[
0.709659,
-0.614704,
-0.228618
],
[
-0.2017,
-0.720779,
0.937952
],
[
-0.552236,
0.080034,
-0.674595
],
[
-0.41229,
0.150563,
0.243135
],
[
0.781061,
0.660832,
0.452297
],
[
1.482142,
-0.470448,
-0.950706
],
[
-0.292122,
-0.016517,
-1.098797
],
[
0.548438,
1.663591,
0.361448
],
[
-0.552022,
-0.102036,
-0.847018
],
[
-0.358103,
-0.235621,
-0.411603
],
[
0.017225,
0.365875,
-0.176095
],
[
-0.319245,
0.050438,
0.020164
],
[
-0.309086,
-0.30995,
-0.660641
],
[
-0.253075,
0.104633,
0.312784
],
[
-0.037072,
-0.389206,
0.077442
],
[
-0.1524,
-0.060071,
-0.597702
],
[
-0.399064,
0.234786,
-0.243504
],
[
-0.043286,
-0.158139,
0.083627
]
] |
[] | null | null | null | null | null | null | 5.264621
| 1.171269
| null |
CO_1056226696395685422393770
|
10562266963956854223937701065632897924711501347443103503325276602357322615661733254655343766852025592603785973000380588807483177680550665974315846471021903
|
11431789977179828747331228900922939512141124732079492778584821053026846369452127373007959040994644380894915115729118519042610045217656368964845375510452135
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.90374656,
0.93883289,
0.34135124
],
[
0.63499534,
0.07495719,
0.38603297
],
[
0.7564126,
0.02807259,
0.3431468
],
[
0.97230693,
0.02252516,
0.252931
],
[
0.99978676,
0.34429016,
0.2548423
],
[
0.00725688,
0.69377077,
0.25177981
],
[
0.33870389,
0.99132256,
0.24931701
],
[
0.35774711,
0.30874915,
0.25218599
],
[
0.32482146,
0.64353162,
0.2419488
],
[
0.65810387,
0.00661855,
0.25117737
],
[
0.67399935,
0.3355607,
0.25240608
],
[
0.66831315,
0.67104514,
0.259167
],
[
0.15195269,
0.16002892,
0.17238582
],
[
0.17010492,
0.50210657,
0.1650797
],
[
0.14630072,
0.8452505,
0.16260732
],
[
0.49962443,
0.16592856,
0.16506947
],
[
0.49716348,
0.49084606,
0.16919176
],
[
0.50012205,
0.83990566,
0.16584966
],
[
0.81850951,
0.15787181,
0.16655317
],
[
0.81752714,
0.50310239,
0.17448407
],
[
0.79951664,
0.83009686,
0.1672725
],
[
0.98467969,
0.01453442,
0.0823758
],
[
0.99388717,
0.34719755,
0.07847664
],
[
0.9936025,
0.66832264,
0.0861455
],
[
0.33491835,
0.99846734,
0.08003906
],
[
0.31645631,
0.32238487,
0.08030489
],
[
0.31105947,
0.67469282,
0.0865914
],
[
0.6646163,
0.99327691,
0.08351352
],
[
0.65552611,
0.31001102,
0.07943429
],
[
0.66601017,
0.65555254,
0.08511327
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_4491"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4922510260744657483795724
|
4922510260744657483795724825135131282794972198464140280451222808635023450509393322963753319597992576682882639079006521583299379600826206036130105626892058
| 2025-04-16T17:19:38
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.89373
|
[
[
-1.082045,
0.00353,
2.188836
],
[
-1.248477,
0.247758,
3.036178
],
[
2.334347,
-0.252675,
-5.239295
],
[
-0.249102,
-1.250092,
0.069861
],
[
0.464996,
0.585738,
0.602162
],
[
-0.304038,
-0.351371,
0.125766
],
[
-0.47538,
-0.023355,
-0.21787
],
[
0.369193,
-0.352371,
-0.144214
],
[
0.154921,
0.805316,
-0.071691
],
[
0.069032,
0.608483,
-0.893479
],
[
-0.201959,
-0.392635,
0.01086
],
[
-0.176524,
-0.528918,
-0.512864
],
[
0.279943,
-0.49646,
-0.337097
],
[
-0.984167,
0.270905,
-0.480613
],
[
-0.069801,
1.230594,
-0.235452
],
[
-0.623464,
-0.31892,
0.227159
],
[
-0.368901,
0.251934,
-0.005202
],
[
1.326588,
-0.215309,
-0.39972
],
[
-0.32814,
0.741775,
0.103449
],
[
0.16198,
0.923709,
-1.458392
],
[
-0.046315,
-0.623228,
0.325858
],
[
-0.12813,
0.037814,
-0.257771
],
[
0.615524,
-0.898501,
0.512699
],
[
0.183403,
0.188837,
-0.144862
],
[
0.43923,
0.261694,
0.304126
],
[
0.413627,
-0.555291,
-1.150878
],
[
0.12796,
0.307032,
-0.177159
],
[
0.614376,
0.417779,
-0.107658
],
[
0.275058,
-0.598889,
0.656631
],
[
-0.292011,
-0.611268,
0.480942
],
[
-0.09826,
0.158517,
0.58439
],
[
0.038778,
-0.010278,
0.47699
],
[
-0.179471,
-0.133618,
0.369818
],
[
-0.274852,
0.07856,
0.482614
],
[
-0.367436,
0.127784,
0.206163
],
[
-0.244489,
-0.003503,
0.218174
],
[
-0.115785,
-0.102076,
0.560051
],
[
-0.075401,
0.275591,
-0.028954
],
[
0.071476,
0.204464,
0.329463
]
] |
[] | null | null | null | null | null | null | 5.741362
| 0.973756
| null |
CO_6139229176312070005449533
|
6139229176312070005449533156627085175766856280274922721603403819706195608201634053221943260999169900883621547585078987726866472431029718098582908828304392
|
10113897187574887787299584252607148059874008160122589820345863252473017352627649020562099908191164535081988804423408296746111656329930319563935065546870146
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.12916155,
0.06248976,
0.59154788
],
[
0.30533658,
0.109097,
0.49695579
],
[
0.22263598,
0.09611576,
0.54832909
],
[
0.01765339,
0.01599983,
0.25957445
],
[
0.98885253,
0.31655867,
0.25846435
],
[
0.00312527,
0.67771765,
0.26250335
],
[
0.35171332,
0.99985643,
0.26537944
],
[
0.32365038,
0.32189997,
0.26431353
],
[
0.33847023,
0.63721332,
0.26683177
],
[
0.67861213,
0.99368654,
0.27004128
],
[
0.65946221,
0.33988331,
0.26564375
],
[
0.66874202,
0.68527827,
0.2662425
],
[
0.16698274,
0.16740765,
0.17558939
],
[
0.18097499,
0.4898146,
0.1827083
],
[
0.16343295,
0.80609686,
0.17909385
],
[
0.51494136,
0.1741191,
0.17652775
],
[
0.5134271,
0.50260501,
0.17770269
],
[
0.47303451,
0.83721975,
0.18039441
],
[
0.83587714,
0.15429273,
0.17323439
],
[
0.83096058,
0.48964654,
0.18833711
],
[
0.82661101,
0.84055465,
0.17525655
],
[
0.99843841,
0.99774594,
0.08723309
],
[
0.98487697,
0.3482857,
0.08424995
],
[
0.99521585,
0.66320659,
0.08876223
],
[
0.32006302,
0.9939899,
0.08476237
],
[
0.32429057,
0.34000429,
0.09395285
],
[
0.3317491,
0.65954522,
0.08745466
],
[
0.64765099,
0.99672162,
0.08698999
],
[
0.65804554,
0.34739431,
0.08196465
],
[
0.66986395,
0.67903543,
0.08342188
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_485"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4922479687156548832217256
|
4922479687156548832217256566087509244799703071334463096424085175484654879812249627413063499888078972280398527235927625276560096398686357312240867010649832
| 2025-04-16T20:58:52
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.97914
|
[
[
-1.345299,
1.846414,
0.000791
],
[
0.436567,
-0.059664,
0.496982
],
[
0.904363,
-1.886984,
-0.377767
],
[
0.187937,
0.678465,
0.4304
],
[
0.503303,
0.220465,
0.304614
],
[
-0.388167,
-0.055974,
-0.00589
],
[
-0.393296,
1.155595,
0.497224
],
[
0.317491,
-0.015487,
0.442395
],
[
0.364142,
-0.766439,
-0.391973
],
[
0.559159,
0.02392,
-0.572553
],
[
0.010644,
0.51406,
-0.032048
],
[
-0.028576,
-0.160857,
-1.236827
],
[
0.174665,
0.120922,
-0.4204
],
[
0.329308,
-0.23858,
-0.255635
],
[
0.57094,
0.540779,
0.470907
],
[
-0.094545,
-1.588728,
0.545629
],
[
0.808829,
1.010102,
0.438901
],
[
0.148629,
-0.351513,
-0.571605
],
[
-0.98416,
-0.12912,
-0.950628
],
[
-0.745406,
0.25614,
-0.617348
],
[
-0.153674,
0.046641,
-0.202751
],
[
-0.399198,
0.371743,
0.034996
],
[
-0.681145,
-0.088763,
-0.350175
],
[
-0.416072,
-1.457631,
-0.324013
],
[
-0.114457,
-0.295729,
0.096991
],
[
0.73953,
1.039381,
0.150067
],
[
-1.602634,
-0.683494,
-0.630814
],
[
0.18802,
-0.953352,
0.448475
],
[
0.122979,
0.85641,
-0.223199
],
[
0.982181,
0.230527,
1.035044
],
[
-0.255749,
-0.155666,
-0.03529
],
[
0.044017,
0.137686,
0.554401
],
[
0.253205,
-0.037449,
0.218493
],
[
-0.102582,
0.058695,
0.11087
],
[
-0.291781,
-0.315217,
0.238632
],
[
-0.039027,
0.114971,
0.022619
],
[
0.159677,
0.097786,
0.21416
],
[
0.214484,
-0.200892,
0.279809
],
[
0.001923,
0.126889,
0.13306
]
] |
[] | null | null | null | null | null | null | 2.284529
| 0.849431
| null |
CO_8981642761013160376422030
|
8981642761013160376422030518935285977180985428627433205072159787335906058362803974270945480634905044383643416707486320458989183664495445015232089972571572
|
8431909898918252655136193661468118594241988170333301247803962497069475101489569438625443262606398677874081231656635263247522381781105075383235041566832773
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.5461368,
0.96480092,
0.36293755
],
[
0.34837662,
0.21452347,
0.35093318
],
[
0.43574805,
0.07862044,
0.33527184
],
[
0.99726379,
0.95184706,
0.2576971
],
[
0.97547999,
0.30489096,
0.26146558
],
[
0.00735053,
0.63786175,
0.26204674
],
[
0.33392074,
0.98216774,
0.25221769
],
[
0.30580077,
0.33557608,
0.2605282
],
[
0.32199467,
0.67590911,
0.25913647
],
[
0.64797108,
0.98703483,
0.27427633
],
[
0.64924231,
0.3143329,
0.25805117
],
[
0.66971392,
0.64981388,
0.27243424
],
[
0.15289894,
0.15310042,
0.17797749
],
[
0.1545886,
0.49268086,
0.17452865
],
[
0.15616468,
0.81404854,
0.16975222
],
[
0.49366896,
0.18319298,
0.16946999
],
[
0.47819437,
0.48622592,
0.17329618
],
[
0.51240311,
0.83316612,
0.17838646
],
[
0.83341456,
0.13696878,
0.18375112
],
[
0.83187361,
0.47948847,
0.1810688
],
[
0.82651849,
0.80736161,
0.1773228
],
[
0.00257218,
0.99708417,
0.08507876
],
[
0.00075542,
0.33317331,
0.08802087
],
[
0.00331219,
0.68234489,
0.08372786
],
[
0.33480421,
0.0007015,
0.08576849
],
[
0.31493302,
0.31708171,
0.08379598
],
[
0.36022103,
0.67942069,
0.08973625
],
[
0.66560577,
0.00892918,
0.08299323
],
[
0.66764813,
0.32193896,
0.08657012
],
[
0.66255636,
0.65730221,
0.07921507
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_6996"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
PO_4924408673098624885029071
|
4924408673098624885029071809092326593534082271836083632482679880649532725899236225223287793096178076499254802499511069444456147012325655724883296971217601
| 2025-04-16T17:08:25
|
DS_s818rozdb6x6_0
| 1
|
VASP
|
DFT-PBE
| -205.79314
|
[
[
0.883902,
0.661912,
0.631562
],
[
-0.743897,
-0.722232,
0.498686
],
[
0.001053,
-0.269815,
-1.877622
],
[
-0.23077,
-0.030527,
-0.68284
],
[
0.614757,
-0.457297,
0.564633
],
[
0.358936,
1.377686,
0.588967
],
[
-0.233862,
0.503061,
-0.297186
],
[
-0.150654,
0.504599,
-0.410745
],
[
-0.444161,
-0.837387,
-0.499173
],
[
0.05292,
-0.174586,
-0.366469
],
[
-0.642839,
-0.663273,
0.217136
],
[
0.055183,
0.434693,
0.047363
],
[
-0.631825,
0.069105,
0.248612
],
[
0.204221,
-0.098421,
0.803643
],
[
0.172999,
-0.703295,
-0.312564
],
[
0.388277,
0.600498,
0.152385
],
[
0.693944,
-0.229911,
0.293384
],
[
-0.032645,
0.074536,
-0.141475
],
[
0.166051,
-0.152751,
-0.237912
],
[
0.640732,
-1.335551,
-1.03334
],
[
0.513706,
0.858462,
-0.242978
],
[
-0.369335,
-0.157988,
0.33623
],
[
-0.121998,
-1.215624,
-0.527631
],
[
-0.362703,
1.085882,
-0.120363
],
[
-0.108446,
-0.318722,
-0.371059
],
[
0.520224,
-0.2695,
-0.586367
],
[
-0.397604,
0.666392,
0.362945
],
[
-0.706306,
-0.17756,
-0.600998
],
[
-1.022946,
0.654735,
0.387821
],
[
0.065433,
0.285775,
-0.344934
],
[
0.1389,
0.217895,
0.373868
],
[
-0.080009,
-0.091622,
0.206511
],
[
0.092227,
0.113174,
0.395554
],
[
0.085646,
-0.020642,
0.5972
],
[
0.162023,
-0.299324,
0.313363
],
[
0.160537,
0.166095,
0.470691
],
[
0.24519,
-0.110836,
0.242737
],
[
0.016016,
0.014733,
0.363063
],
[
0.050016,
0.022123,
0.517135
]
] |
[] | null | null | null | null | null | null | 1.896909
| 0.7864
| null |
CO_1293111635472953506914880
|
12931116354729535069148804545799040243354718240332971202338290533753303347892969874969974902125511306666940629434775772094170929351792772931935586461500070
|
10026024167650299070859207012240702359437202384496083220086601145667287711428995282243089554204026271457822516062683295193163240081573307754623841188106069
|
[
[
7.5203,
0,
0
],
[
0,
7.5203,
0
],
[
0,
0,
20.3176
]
] |
[
[
0.24086484,
0.32900067,
0.38275008
],
[
0.9803188,
0.18580852,
0.35432148
],
[
0.10744325,
0.29248917,
0.35261745
],
[
0.0135167,
0.00450257,
0.27640532
],
[
0.00775648,
0.35148181,
0.25877688
],
[
0.98178956,
0.65144222,
0.25790863
],
[
0.35146048,
0.98874194,
0.26458056
],
[
0.34942108,
0.30811151,
0.27402576
],
[
0.32124896,
0.68614505,
0.26515053
],
[
0.66870319,
0.01505251,
0.26496972
],
[
0.67802461,
0.34993634,
0.25636304
],
[
0.64060954,
0.66525595,
0.26334297
],
[
0.18630902,
0.17752183,
0.1774684
],
[
0.15678875,
0.5193935,
0.172339
],
[
0.1488733,
0.86142759,
0.18253732
],
[
0.50402413,
0.156597,
0.1764154
],
[
0.47065311,
0.49718001,
0.17727974
],
[
0.49181434,
0.82594668,
0.17549411
],
[
0.84486828,
0.16798459,
0.18000452
],
[
0.80362631,
0.52883189,
0.17786479
],
[
0.8188697,
0.83391734,
0.1827166
],
[
0.01355278,
0.01092414,
0.08450497
],
[
0.99985616,
0.35654669,
0.09183962
],
[
0.00060004,
0.66616076,
0.08582631
],
[
0.34196621,
0.00402876,
0.08804069
],
[
0.32629513,
0.3366028,
0.08835772
],
[
0.33699876,
0.65960589,
0.08206438
],
[
0.68721995,
0.99666151,
0.09133214
],
[
0.6848665,
0.3183311,
0.08492109
],
[
0.66055565,
0.66076246,
0.08633466
],
[
0.16667,
0.16667,
0
],
[
0.16667,
0.5,
0
],
[
0.16667,
0.83333,
0
],
[
0.5,
0.16667,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.83333,
0
],
[
0.83333,
0.16667,
0
],
[
0.83333,
0.5,
0
],
[
0.83333,
0.83333,
0
]
] |
[
true,
true,
true
] |
CNi36O2
|
CNi36O2
|
A36B2C
|
[
"C",
"Ni",
"O"
] |
[
0.02564102564102564,
0.9230769230769231,
0.05128205128205128
] |
[
8,
8,
6,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"co2_Ni100_train_2815"
] | null |
data/MD/1172/MD_1077958430222873459301172.json
| null | null | null |
{"input": {"encut": {"value": 400, "units": "eV"}, "ismear": -1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "10779584302228734593011723162034448119234577335061828814591934617867676092786542179648948593910659307302934843373007404888743532868098218358796643653098043", "id": "MD_1077958430222873459301172"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zhang, Y., Xia, J., and Jiang, B. REANN CO2 Ni100. ColabFit, 2023. https://doi.org/10.60732/b44e9fd6
Cite this dataset
Zhang, Y., Xia, J., and Jiang, B. REANN CO2 Ni100. ColabFit, 2023. https://doi.org/10.60732/b44e9fd6This 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_s818rozdb6x6_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
REANN CO2 Ni100
Description
Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.
Dataset authors
Yaolong Zhang, Junfan Xia, Bin Jiang
Publication
https://doi.org/10.1021/acs.jpclett.9b00085
Original data link
https://github.com/zhangylch/REANN
License
MIT
Number of unique molecular configurations
9845
Number of atoms
383955
Elements included
C, Ni, O
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
- 15